------------------------------------------------------------------------
|                                                                      |
|    FULL-POTENTIAL LOCAL-ORBITAL MINIMUM BASIS BANDSTRUCTURE CODE     |
|                      FULL RELATIVISTIC VERSION                       |
|                                                                      |
|             by K. Koepernik, A.Ernst and H.Eschrig (2003)            |
|                  relativistic version by Ingo Opahle                 |
|                       LSDA+U by Igor Chaplygin                       |
|                  dHvA module based on contributions by               |
|                             Vivien Petzold                           |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
|   Any publication of results obtained by this program                |
|   has to include the citation:                                       |
|                                                                      |
|        K.Koepernik and H.Eschrig, Phys. Rev. B 59, 1743 (1999)       |
|                                                                      |
|   Any publication of CPA results obtained by this program            |
|   additionally has to include the citation:                          |
|                                                                      |
|        K. Koepernik, B. Velicky, R. Hayn and H. Eschrig,             |
|        Phys. Rev. B 55, 5717 (1997)                                  |
|                                                                      |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
| main version: 21.00                                                  |
| sub  version: M-CPA                                                  |
| release     : 61                                                     |
|                                                                      |
------------------------------------------------------------------------
| compiled with ifort 1310                                             |
| compiled with own LAPACK copy                                        |
------------------------------------------------------------------------
|                                                                      |
------------------------------------------------------------------------
| date        : Wed Jun 22 12:17:56 2022                               |
| host        : unas                                                   |
------------------------------------------------------------------------

File =.in exists!
------------------------------------------------------------------------
Compound: Not specified
------------------------------------------------------------------------
------------------------------------------------------------------------
Start: content of =.in
------------------------------------------------------------------------
########################################################################
# this file is part of the FPLO bandstructure package
# it was created automatically
# please dont delete this file nor
# edit it directly, unless you really know what you are doing
# Use FEDIT to change its content
#
########################################################################
section header{

    struct {char[*] mainversion;char[*] subversion;} version
    ={"21.00","M-CPA"};


    struct {char[*] hostname;char[*] date;char[*] by;} last_changes
    ={"unas","Wed Jun 22 12:17:51 2022","fedit (21.00-61-x86_64)"};

    char[*] compound="Not specified";
};


section structure_information{

    struct {int type;char[*] description;} structure_type
    ={1,"Crystal   "};


    struct {char[*] number;char[*] setting;char[*] symbol;} spacegroup
    ={"221","default","P m -3 m"};

    int subgroupgenerators[*]={
    };

    struct {int type;char[*] description;} lengthunit
    ={1,"Bohr radii"};

    real lattice_constants[3]={5.4,5.4,5.4
    };
    real axis_angles[3]={90,90,90
    };

    struct {logical active;real newx[3];real newz[3];} cellrotation
    ={f,{1,0,0},{0,0,1}};

    int max_L=4;
    int nsort=2;

    struct {char[2] element;real tau[3];} wyckoff_positions[nsort]
    ={
        {"Fe",{0,0,0}}
        ,{"Fe",{1/2,1/2,1/2}}
    };

};


section structure_dependend{

    struct {char[2] atom;real concentration;} concentrations[nsort]
    ={
        {"Fe",1}
        ,{"Fe",1}
    };


    struct {char[2] element;real split;} initial_spin_split[nsort]
    ={
        {"Fe",2}
        ,{"Fe",-2}
    };


    struct {int sort;char[2] state;real spinup[7];real spindn[7];} core_occupation[*]
    ={
    };


    struct {char[20] label;real kpoint[3];} special_sympoints[*]
    ={
        {"$~G",{0,0,0}}
        ,{"X",{0,1/2,0}}
        ,{"M",{1/2,1/2,0}}
        ,{"$~G",{0,0,0}}
        ,{"R",{1/2,1/2,1/2}}
        ,{"X",{0,1/2,0}}
        ,{"<BREAK>",{0,0,0}}
        ,{"M",{1/2,1/2,0}}
        ,{"R",{1/2,1/2,1/2}}
    };

};


section mesh{

    struct {int nr;real rmin;real rmax;real rmax_factor;} radial_mesh
    ={200,1.0e-5,0.0,1.0};


    struct {int nr;real rmin;real rmax;} atom_radial_mesh
    ={2000,1.0e-7,0.0};

};


section brillouin{

    struct {logical metal;int nkxyz[3];} bzone_integration
    ={t,{12,12,12}};


    struct {int ne;real range;real width;int norder;} mp_bzone_integration
    ={1001,5.0,0.005,0};


    struct {int type;char[*] description;} bzone_method
    ={1,"tetrahedron method"};


    struct {int type;char[*] description;} bzintmethod
    ={1,"primitive cell"};

    real bzone_kT=100.0;
    int nband=-1;
};


section bandstructure_plot{

    struct {logical bandplot;logical read_sympoints;int ndivisions;real emin;real emax;int nptdos;logical plot_idos;logical plot_ndos;logical restrict_bands_to_window;logical coeffout;} bandplot_control
    ={f,t,50,-20.0,20.0,1000,f,f,f,f};


    struct {logical bandweights;logical bweight_rot;real z_axis[3];real x_axis[3];char[*] bwdfilename;
        struct {int type;char[*] description;} frelprojection;
    } bandweight_control
    ={f,f,{0.0,0.0,1.0},{1.0,0.0,0.0},""
        ,{1,"jmu"}
    };

};


section iteration_control{

    struct {int steps;real tolerance;real mixing;int maxdim;real progress;} iteration_control
    ={30,1.e-6,0.4,5,0.1};


    struct {int scheme;char[*] description;} iteration_version
    ={2,"Iterat   : Hyperspace interpolation"};


    struct {int type;char[*] description;} iteration_convergence_condition
    ={2,"Density"};

    real etot_tolerance=1.e-8;
    # ratio of things put into iteration vector compared
    # to density

    struct {real U;} iterationvector_ratio
    ={1.0};

};


section forces{

    struct {int steps;real tolerance;int maxdim;} force_iteration_control
    ={100,1.0e-3,0};


    struct {int scheme;char[*] description;} force_iteration_version
    ={6,"MinIterat: Find minimum with iterat"};

    logical force_in_each_step=f;
    logical approx_nodndL_ewald=f;

    struct {int mode;char[*] description;} force_mode
    ={1,"No forces"};

    int geomopt_sites[*]={
    };
};


section options{

    struct {int mspin;logical initial_spin_split;} spin
    ={2,t};


    struct {int type;char[*] description;} xc_potential
    ={9,"Perdew Wang 92               (LSDA)"};


    struct {logical overwrite_cmBJ;real cmBJ;} mBJcontrols
    ={f,1};

    real ex_field_strength=1.0;

    struct {int type;char[*] description;} relativistic
    ={2,"scalar relativistic"};


    struct {int type;char[*] description;} nuclear_model
    ={1,"Point charge"};


    struct {
        struct {int type;char[*] description;} chargemode;
        real ionicity;logical make_vca;
        struct {int sort;real Z;} vca[*];
    } charges
    ={
         {1,"None"}
        ,0.0,f
        ,{
        }
    };


    struct {int type;char[*] description;} spin_pop_type
    ={3,"exact expression (expensive)"};

    real quantization_axis[3]={0,0,1
    };
    flag options[*]={CALC_DOS(-),NOT_USED(-),FULLBZ(-),CALC_PLASMON_FREQ(-)
    ,EMPTY_LATTICE_TEST(-),NO_DOS(-),PLOT_REALFUNC(-),PLOT_BASIS(-)
    ,TEST_LOI(-),TEST_DIAGNO(-),TEST_SYMMETRIZATION(-),TEST_HS_SYM(-)
    ,PROT_PRINT_BASIS(-),PROT_MAKELATTICE(-),PROT_STRUCTURE_PRNT(-),PROT_TCI(-)
    ,NOT_USED(-),NOT_USED(-),NOT_USED(-),NO_SYMMETRYTEST(+)
    ,NO_POTENTIAL(-),NOT_USED(-),NO_CORE(-),NOT_USED(-)
    ,NO_POPANALYSIS(-),NO_LOI(-),NO_BASIS(-),NO_EFCH(-)
    ,NOT_USED(-),NOT_USED(-),NOT_USED(-)
    };

    struct {int type;char[*] description;} verbosity_level
    ={200,"more information"};


    struct {real moment;logical fsm;} fsmoment
    ={1.0,f};

    logical calc_etot=t;
    logical usedatadirectories=f;
};


section cpa{

    struct {real emin0;real emax0;int nec;int max_se_loops;real eimag;} cpa_control
    ={-1.60,0.4,30,10,1.0e-5};


    struct {real efermi0;real slop_0;real slop_min;int max_ef_loops;} cpa_fermi_control
    ={0.08,30.0,0.3,10};


    struct {int type;char[*] description;} cpa_fermi_method
    ={1,"secant method"};


    struct {int ne;real eimag;} cpa_dos
    ={1000,1.e-3};


    struct {int ne;real eimag;} cpa_bloch_spectral_density
    ={100,1.e-3};

};


section numerics{

    struct {int degree;} interpolation
    ={8};


    struct {int nr;} one_center_integrals
    ={200};


    struct {int nxi;int neta;} coulomb_energy_calc
    ={26,46};


    struct {int nr;int neta;} overlap_density_calc
    ={50,20};


    struct {real dens;real pot;real orbital;} cutoff_tolerances
    ={1.e-9,1.e-12,1.e-8};

    #WARNING: cutoff is obsolete now
    #WARNING: cutoff is obsolete now

    struct {real cutoff;real eps_r;real eps_g;} ewald_parameter
    ={2.0,1.0e-5,1.0e-5};


    struct {int nr;int angular_mesh_type_min;int angular_mesh_type_max;logical use_symmetry;} three_center_integrals
    ={80,3,15,t};


    struct {real tol;} symtest
    ={5.0e-13};

    # WARNING: nfft_ewp_per_site is obsolete now
    # WARNING: nfft_ewp_per_site is obsolete now
    int nfft_ewp_per_site=-500;
};


section LSDA_U{
    logical make_lsdau=f;

    struct {int type;char[*] description;} lsdau_projection
    ={1,"orthogonal"};


    struct {int type;char[*] description;} lsdau_functional
    ={1,"LSDA+U Around mean field (AMF/OP)"};


    struct {int type;char[*] description;} lsdau_dmat_mode
    ={1,"self consistent"};

    real lsdau_dmat_deviation=1.e-2;

    struct {int sort;char[2] state;real f_slater[4];} lsdau_defs[*]
    ={
    };

};


section OPC{
    logical make_opc=f;

    struct {int type;char[*] description;} opc_projection
    ={1,"orthogonal"};


    struct {int type;char[*] description;} opc_functional
    ={1,"Spin dependend (Nordstroem, Brooks, Johansson, JPhysC 4, 3261 (1992))"};


    struct {int sort;char[2] state;} opc_defs[*]
    ={
    };

};


section Advanced_output{
    int ldossites[*]={
    };
    logical grids_active=f;
    logical grids_stop_after=f;

    struct {
        struct {int type;char[*] description;} basis;
        real direction1[3];real direction2[3];real direction3[3];real origin[3];int subdivision[3];char[*] file;logical InclPeriodicPoints;logical createOpenDX;
        struct {int type;char[*] description;} quantities[*];
        struct {int type;char[*] description;} outputdata[*];
        real scfwavefnctwindow[2];
        struct {char[*] name;
            struct {real emin;real emax;real de;
                struct {int type;char[*] description;} spin;
            } sections[*];
        } energywindows[*];
        struct {char[*] name;real kpoint[3];int bandindices[*];real energywindow[2];} kresolved[*];
    } grids[*]
    ={
    };


    struct {logical active;logical forceusewanniercenters;int homooffset;
        struct {int nint;int nky;} wanniercenters;
    } topological_insulator
    ={f,f,4
        ,{40,100}
    };


    struct {logical active;logical jointdos;logical bandoutput;logical stopafter;
        struct {int ne;real emin;real emax;} energy;
    } optics
    ={f,f,f,f
        ,{1000,0,10}
    };

};


section BasisSettings{

    struct {
        struct {int type;char[*] description;} version;
        int extensionlevel;logical add3d;logical addf;char[*] core4f_by_el[*];int core4f_by_sort[*];char[*] core4fNovalenceF_by_el[*];int core4fNovalenceF_by_sort[*];
        struct {real Q;real S;} multicore[*];
        struct {real Q;real S;} multisemicore[*];
    } basis
    ={
         {1,"default FPLO9 basis"}
        ,1,f,f,{},{},{},{}
        ,{
        }
        ,{
        }
    };

};


section dHvA{

    struct {logical active;int bandsup[*];int bandsdown[*];real isovalue;int subdiv[3];int bisections;char[*] wandata;logical deleteoldfiles;logical needbandweights;char[*] statefile;
        struct {int weightindex;real coef;} energyshift[*];
    } isosurface
    ={f,{},{},0.,{12,12,12},0,"",t,f,""
        ,{
        }
    };


    struct {
        struct {char[*] label;real field[3];} fields[*];
        int bands[*];int parts[*];
        struct {int type;char[*] description;} spin;
        int nphi;int phifrom;int phito;int nplane;int planefrom;int planeto;real areachainthreshold;real orbitcomparisonsearchoffset;real orbitsampleportion;real arearadiusfactor;real smoothnessthreshold;flag outputoptions[*];flag debugoptions[*];
    } dhva
    ={
         {
            {"[010]",{0.,1.,0.}}
            ,{"[001]",{0.,0.,1.}}
        }
        ,{},{}
        ,{0,"both"}
        ,30,-1,-2,100,-1,-2,0.1,0.2,0.1,1.,1.,{show_non_closed(-),output_orbits(-),output_extremal_orbits(+)},{determine_area_chain_extrema(-),sort_area_chains(-),sort_extrema_chains(-),extend_periodic_area_chains(-)
        ,collect_orbits(-),calc_orbit(-),run(+)}
    };

};


------------------------------------------------------------------------
End  : content of =.in
------------------------------------------------------------------------
========================================================================
                      CALCULATION OF CRYSTALL STRUCTURE

------------------------------------------------------------------------
                                INPUT DATA

------------------------------------------------------------------------
Unit of length    : Bohr radii
Spacegroup        : 221 - P m -3 m
Lattice constants : 5.4        5.4        5.4
Axis angles       : 90         90         90

               Wyckoff positions

Number of Wyckoff positions :    2
No.   Element   X          Y          Z
   1    Fe      0          0          0
   2    Fe      1/2        1/2        1/2

------------------------------------------------------------------------
------------------------------------------------------------------------
                            SYMMETRY CREATION

------------------------------------------------------------------------

                   SYMMETRYGROUP

Space group      : 221, HM: P m -3 m, Hall: -P 4 2 3
Point group      : Oh
Inversion        : yes
Symmorphic       : yes

                   OPERATIONS


(The XYZ-operation symbols "(A,B,C)+(t1,t2,t3)" mean:
 if a vector is given relative to the lattice basis vectors
 r=X*a1+Y*a2+Z*a3 then it is transformed into
 r'=(A+t1)*a1+(B+t2)*a2+(C+t3)*a2.


Full Group Operations : 48
Index   rotation          translation      : symbol
 0:   (+X  ,+Y  ,+Z  ) + (0   ,0   ,0   )  :   E
 1:   (-X  ,+Y  ,-Z  ) + (0   ,0   ,0   )  :   C2(y)
 2:   (+X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   C2(x)
 3:   (-X  ,-Y  ,+Z  ) + (0   ,0   ,0   )  :   C2(z)
 4:   (-Y  ,+Z  ,-X  ) + (0   ,0   ,0   )  :   C3-(1-1-1)
 5:   (-Y  ,-Z  ,+X  ) + (0   ,0   ,0   )  :   C3-(-11-1)
 6:   (+Y  ,-Z  ,-X  ) + (0   ,0   ,0   )  :   C3-(-1-11)
 7:   (+Y  ,+Z  ,+X  ) + (0   ,0   ,0   )  :   C3-(111)
 8:   (-Z  ,-X  ,+Y  ) + (0   ,0   ,0   )  :   C3(1-1-1)
 9:   (+Z  ,+X  ,+Y  ) + (0   ,0   ,0   )  :   C3(111)
10:   (+Z  ,-X  ,-Y  ) + (0   ,0   ,0   )  :   C3(-11-1)
11:   (-Z  ,+X  ,-Y  ) + (0   ,0   ,0   )  :   C3(-1-11)
12:   (+Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy)
13:   (+Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   C4-(z)
14:   (-Y  ,+X  ,+Z  ) + (0   ,0   ,0   )  :   C4(z)
15:   (-Y  ,-X  ,-Z  ) + (0   ,0   ,0   )  :   C2(x-y)
16:   (+Z  ,-Y  ,+X  ) + (0   ,0   ,0   )  :   C2(xz)
17:   (-Z  ,-Y  ,-X  ) + (0   ,0   ,0   )  :   C2(-xz)
18:   (-Z  ,+Y  ,+X  ) + (0   ,0   ,0   )  :   C4-(y)
19:   (+Z  ,+Y  ,-X  ) + (0   ,0   ,0   )  :   C4(y)
20:   (-X  ,-Z  ,-Y  ) + (0   ,0   ,0   )  :   C2(y-z)
21:   (+X  ,+Z  ,-Y  ) + (0   ,0   ,0   )  :   C4-(x)
22:   (-X  ,+Z  ,+Y  ) + (0   ,0   ,0   )  :   C2(yz)
23:   (+X  ,-Z  ,+Y  ) + (0   ,0   ,0   )  :   C4(x)
32:   (-X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   I
33:   (+X  ,-Y  ,+Z  ) + (0   ,0   ,0   )  :   m(y)
34:   (-X  ,+Y  ,+Z  ) + (0   ,0   ,0   )  :   m(x)
35:   (+X  ,+Y  ,-Z  ) + (0   ,0   ,0   )  :   m(z)
36:   (+Y  ,-Z  ,+X  ) + (0   ,0   ,0   )  :   -3-(1-1-1)
37:   (+Y  ,+Z  ,-X  ) + (0   ,0   ,0   )  :   -3-(-11-1)
38:   (-Y  ,+Z  ,+X  ) + (0   ,0   ,0   )  :   -3-(-1-11)
39:   (-Y  ,-Z  ,-X  ) + (0   ,0   ,0   )  :   -3-(111)
40:   (+Z  ,+X  ,-Y  ) + (0   ,0   ,0   )  :   -3(1-1-1)
41:   (-Z  ,-X  ,-Y  ) + (0   ,0   ,0   )  :   -3(111)
42:   (-Z  ,+X  ,+Y  ) + (0   ,0   ,0   )  :   -3(-11-1)
43:   (+Z  ,-X  ,+Y  ) + (0   ,0   ,0   )  :   -3(-1-11)
44:   (-Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   m(xy)
45:   (-Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   -4-(z)
46:   (+Y  ,-X  ,-Z  ) + (0   ,0   ,0   )  :   -4(z)
47:   (+Y  ,+X  ,+Z  ) + (0   ,0   ,0   )  :   m(x-y)
48:   (-Z  ,+Y  ,-X  ) + (0   ,0   ,0   )  :   m(xz)
49:   (+Z  ,+Y  ,+X  ) + (0   ,0   ,0   )  :   m(-xz)
50:   (+Z  ,-Y  ,-X  ) + (0   ,0   ,0   )  :   -4-(y)
51:   (-Z  ,-Y  ,+X  ) + (0   ,0   ,0   )  :   -4(y)
52:   (+X  ,+Z  ,+Y  ) + (0   ,0   ,0   )  :   m(y-z)
53:   (-X  ,-Z  ,+Y  ) + (0   ,0   ,0   )  :   -4-(x)
54:   (+X  ,-Z  ,-Y  ) + (0   ,0   ,0   )  :   m(yz)
55:   (-X  ,+Z  ,-Y  ) + (0   ,0   ,0   )  :   -4(x)

                   TRANSLATION

Length units throughout calculations are Bohr radii.

lattice constants [aB] :  5.400000000000000      5.400000000000000      5.400000000000000
lattice constants [Ang]:  2.857556938320000      2.857556938320000      2.857556938320000
axis angles            :  90.000000000000000     90.000000000000000     90.000000000000000
bravais lattice        : Simple Cubic
conventional to primitive transformation
      b1  : 1    0    0
      b2  : 0    1    0
      b3  : 0    0    1
coordinate rotation: cell=(a1,a2,a3)
                         =R*default_cell
      R=       1.000000000000000      0.000000000000000      0.000000000000000
               0.000000000000000      1.000000000000000      0.000000000000000
               0.000000000000000      0.000000000000000      1.000000000000000
lattice vectors
      a1  :  5.400000000000000      0.000000000000000      0.000000000000000
      a2  :  0.000000000000000      5.400000000000000      0.000000000000000
      a3  :  0.000000000000000      0.000000000000000      5.400000000000000
reciprocal lattice vectors / 2*Pi
      g1  :  0.185185185185185      0.000000000000000      0.000000000000000
      g2  :  0.000000000000000      0.185185185185185      0.000000000000000
      g3  :  0.000000000000000      0.000000000000000      0.185185185185185

Volume (real cell) [aB^3] :  157.464000000000027
Volume (real cell) [Ang^3]:  23.333757393627479

------------------------------------------------------------------------
                              UNIT CELL CREATION

------------------------------------------------------------------------

               Wyckoff positions
Number of Wyckoff positions :    2
No.   Element    X                      Y                      Z                      Concentration
   1    Fe       0.000000000000000      0.000000000000000      0.000000000000000      1.000000000000000
   2    Fe       0.500000000000000      0.500000000000000      0.500000000000000      1.000000000000000


                 Atom sites

Number of sites :    2
Number of real sites :    2
Number of nonempty real sites :    2
No.  Element WPS CPA-Block    X                      Y                      Z
   1   Fe     1      1        0.000000000000000      0.000000000000000      0.000000000000000
   2   Fe     2      2       -2.700000000000000     -2.700000000000000     -2.700000000000000

Structure type: Crystal


Averaged WS radius :    2.65881 Bohr radii
Vuc                :            157.464000000000027 Bohr radii


------------------------------------------------------------------------

========================================================================
------------------------------------------------------------------------
Number of diferent sites (Naps) :     2
maximum atoms at one site       :     1
pointer ---    tau(1..3,1..nsite)    --- atoms
   1           0.0000  0.0000  0.0000        1      isrt :    1
                                                    isa  :    1
   2          -2.7000 -2.7000 -2.7000        1      isrt :    2
                                                    isa  :    2
------------------------------------------------------------------------

 ------- mapping of sort onto site ------------
sort    1 site    1
sort    2 site    2
 ----------------------------------------------
 ------- classification of sorts   ------------
number of inequivalent sites    2
icis     1 representing sort    1
icis     2 representing sort    2

number of inequivalent atoms    2
sort    1 representing sort    1
sort    2 representing sort    2
 ----------------------------------------------

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Fe     1       200    0.100E-05    7.531871   1.000000   7.531871
 Fe     2       200    0.100E-05    7.531871   1.000000   7.531871

========================================================================

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Fe      26.00000    26.00000
   2    2    2      Fe      26.00000    26.00000
BASIS DEFINITION:

INFORMATION: Next output is =.basdef as it result from fedit basis definitions.
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.62); N=(14);  1s2s2p : 3s3p / D4s Q=(0,4.8) P=(0.95,0.9); D3d Q=(0,3.27) P=(0.94,0.95); S4p Q=(2.9) P=(1);
    2 P=(0.62); N=(14);  1s2s2p : 3s3p / D4s Q=(0,4.8) P=(0.95,0.9); D3d Q=(0,3.27) P=(0.94,0.95); S4p Q=(2.9) P=(1);
------------------------------------------------------------------------
End  : content of =.basdef
------------------------------------------------------------------------
--------------------------------------------------------------------------
--------------------------------------------------------------------------
         Vatom-classes and ionicities
--------------------------------------------------------------------------
   sort     state           vat-class   Q      S     N       p        px
--------------------------------------------------------------------------
    1 Fe     1 1s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Fe     2 2s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Fe     3 2p      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Fe     1 3s      val      1   0.0000   0.0000 14.00   0.6200   1.0000
    1 Fe     2 3p      val      1   0.0000   0.0000 14.00   0.6200   1.0000
    1 Fe     3 4s      val      1   0.0000   0.0000 14.00   0.6200   0.9500
    1 Fe     4 5s      val      2   4.8000   0.0000 14.00   0.6200   0.9000
    1 Fe     5 3d      val      1   0.0000   0.0000 14.00   0.6200   0.9400
    1 Fe     6 4d      val      3   3.2700   0.0000 14.00   0.6200   0.9500
    1 Fe     7 4p      val      4   2.9000   0.0000 14.00   0.6200   1.0000
    2 Fe     1 1s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Fe     2 2s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Fe     3 2p      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Fe     1 3s      val      1   0.0000   0.0000 14.00   0.6200   1.0000
    2 Fe     2 3p      val      1   0.0000   0.0000 14.00   0.6200   1.0000
    2 Fe     3 4s      val      1   0.0000   0.0000 14.00   0.6200   0.9500
    2 Fe     4 5s      val      2   4.8000   0.0000 14.00   0.6200   0.9000
    2 Fe     5 3d      val      1   0.0000   0.0000 14.00   0.6200   0.9400
    2 Fe     6 4d      val      3   3.2700   0.0000 14.00   0.6200   0.9500
    2 Fe     7 4p      val      4   2.9000   0.0000 14.00   0.6200   1.0000
--------------------------------------------------------------------------

------------------------------------------------------------------------
|   OCCUPATION NUMBERS OF CORE STATES FOR CRYSTAL CALCULATION          |
------------------------------------------------------------------------
Sort:   1 Element: Fe
------------------------------------------------------------------------
 State  Spin   Occu    M =  -3     -2     -1      0      1      2      3
  1:1s  up      1.00   :                        1.00
        down    1.00   :                        1.00
  2:2s  up      1.00   :                        1.00
        down    1.00   :                        1.00
  3:2p  up      3.00   :                 1.00   1.00   1.00
        down    3.00   :                 1.00   1.00   1.00
Sort:   2 Element: Fe
------------------------------------------------------------------------
 State  Spin   Occu    M =  -3     -2     -1      0      1      2      3
  1:1s  up      1.00   :                        1.00
        down    1.00   :                        1.00
  2:2s  up      1.00   :                        1.00
        down    1.00   :                        1.00
  3:2p  up      3.00   :                 1.00   1.00   1.00
        down    3.00   :                 1.00   1.00   1.00
------------------------------------------------------------------------

Number of occupied valence bands (averaged):     32.00000


AUTOSUBDIVISION: |ga|,|gb|,|gc|  =     0.18518519      0.18518519      0.18518519
AUTOSUBDIVISION: input nkxyz     =             12              12              12
AUTOSUBDIVISION: centering factor=              1               1               1
AUTOSUBDIVISION: NO AUTO SUBDIVISION REQUESTED (if some nkxyz=0)
AUTOSUBDIVISION: 
AUTOSUBDIVISION: SUBDIVISIONS (NBZ = prod(nkxyz)*  1~=      1728):
AUTOSUBDIVISION: input nkxyz    =        12        12        12
AUTOSUBDIVISION: actual nkxyz   =        12        12        12 NBZ=      1728
AUTOSUBDIVISION: k-subdivisions =      0.0154      0.0154      0.0154

 BZMESH:    84 irreducible k-points from   1728 (   12   12   12 )
PREPGRADIENT: Numerical gradient formula, order=         1
PREPGRADIENT: 
PREPGRADIENT:  grad f(k)=sum_n ~b_n*(f(k+b_n)-f(k))
PREPGRADIENT: 
PREPGRADIENT:                    b                                      ijk                        ~b
PREPGRADIENT:          1 :       0.0000      0.0000      0.0833         0         0         1      0.0000      0.0000      6.0000
PREPGRADIENT:          2 :      -0.0833      0.0000      0.0000        -1         0         0     -6.0000      0.0000      0.0000
PREPGRADIENT:          3 :       0.0833      0.0000      0.0000         1         0         0      6.0000      0.0000      0.0000
PREPGRADIENT:          4 :       0.0000      0.0833      0.0000         0         1         0      0.0000      6.0000      0.0000
PREPGRADIENT:          5 :       0.0000     -0.0833      0.0000         0        -1         0      0.0000     -6.0000      0.0000
PREPGRADIENT:          6 :       0.0000      0.0000     -0.0833         0         0        -1      0.0000      0.0000     -6.0000

 TETIRR:      1728 inequivalent tetrahedra from     10368
------------------------------------------------------------------------

make_lattice: N1         6
make_lattice: N2         6
make_lattice: N3         6

 LOCAL SITE POTENTIAL IS NONSPHERICAL

AUTOMATIC MODE: TOLERANCE DETERMINED NUMBER OF FOURIER COMPONENTS
TOLERANCE FOR REAL    SPACE CUTOFF:  0.10E-004
TOLERANCE FOR FOURIER SPACE CUTOFF:  0.10E-004
EWALD PARAMETER                   :    0.66805
MAXIMUM RECIPROCAL VECTOR NORM    :    5.63663
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:    461

DIMENSIONS OF MATRICES
valence matrix dimension                        38
core    matrix dimension                        10
max number of valence states per atom           19
max number of core    states per atom            5
max number of bands                             38
    number of k-points                          84
size of v-v coefficient matrix              485184
size of c-v coefficient matrix              127680
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Fe      1           5         5
    2  Fe      6          10         5
              valence block
 site  El start_index  end_index  length 
    1  Fe      1          19        19
    2  Fe     20          38        19
------------------------------------------------------------------------

The following file has been created:
./+points
scalar relativistic calculation!


XC version :    9 - Perdew Wang 92               (LSDA)


ISO: active: off
ISO: deleteoldfiles: on
ISO: bandsup  : 
ISO: bandsdown: 
ISO: isoE: 0
ISO: initial subdiv: 12 12 12
ISO: bisections: 0
ISO: wandata: 
ISO: needbandweights: off
ISO: statefile: 
ISO: energyshift: 
ISO:
ISO: Reciprocal iso cell vectors/(2*pi):
ISO: g1:     -0.00000     -0.18519     -0.00000,  |g1|:      0.18519
ISO: g2:      0.18519      0.00000      0.00000,  |g2|:      0.18519
ISO: g3:      0.00000      0.00000      0.18519,  |g3|:      0.18519
ISO:
ISO: Most homogenous initial subdivision would be: 12 12 12 or multiples of these.
ISO:

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Fe     1       200    0.100E-05    7.531871   1.000000   7.531871
 Fe     2       200    0.100E-05    7.531871   1.000000   7.531871

========================================================================

-------------INITIAL ATOM CALCULATION-----------------
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
========================================================================
LOADING DENSITY from file =.dens

 
 CPU   : densin: cpu time:           0.00 sec
 

END DENSITY LOADING
========================================================================
------------------------------------------------------------------------
Will make initial spin splitting !
------------------------------------------------------------------------

Maximum radial mesh radius :              7.531871484566357
Maximum LOI Cut-off radius :             15.063742969132715
Maximum of       pairs:  88

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Fe    1      2.3383     2.3383         10                168             |
-----------------------------------------------------------------------------
|  Fe    2      2.3383     2.3383         10                168             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Fe   1   Fe   1        80                      6             5.4000  13.2272|
-------------------------------------------------------------------------------
| Fe   1   Fe   2        88                      4             4.6765  14.0296|
-------------------------------------------------------------------------------
| Fe   2   Fe   2        80                      6             5.4000  13.2272|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
Total number of irreducible points:   1022
Total number of skipped     points:    312
============================== END   molinit============================== 


Preparing basis potentials ...
(Wanna see details ... set verbosity level to second highest.)
... Done

------------------------------------------------------------------------
==========         RELATIVISTIC ATOMIC ENERGIES               ==========
------------------------------------------------------------------------
| ATOM  ELECTRON           ENERGY      COMPRESSION     TYPE    SORT    |
------------------------------------------------------------------------
|  Fe     1s1 1/2        -256.57124911      none        core    1      |
------------------------------------------------------------------------
|  Fe     2s1 1/2         -30.04502293      none        core    1      |
------------------------------------------------------------------------
|  Fe     2p1 1/2         -25.94523337      none        core    1      |
------------------------------------------------------------------------
|  Fe     2p1 3/2         -25.48771739      none        core    1      |
------------------------------------------------------------------------
|  Fe     3s 1/2           -3.43436995  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     3p 1/2           -2.23874794  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     3p 3/2           -2.18167726  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4s 1/2           -0.13670452  4.436  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     5s 1/2           -0.77704156  4.203  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     3d 3/2           -0.28486504  4.390  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     3d 5/2           -0.27915229  4.390  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4d 3/2           -0.59912462  4.436  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4d 5/2           -0.59772687  4.436  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4p 1/2           -0.90805444  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4p 3/2           -0.89982858  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     1s1 1/2        -256.57124911      none        core    2      |
------------------------------------------------------------------------
|  Fe     2s1 1/2         -30.04502293      none        core    2      |
------------------------------------------------------------------------
|  Fe     2p1 1/2         -25.94523337      none        core    2      |
------------------------------------------------------------------------
|  Fe     2p1 3/2         -25.48771739      none        core    2      |
------------------------------------------------------------------------
|  Fe     3s 1/2           -3.43436995  4.670  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3p 1/2           -2.23874794  4.670  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3p 3/2           -2.18167726  4.670  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4s 1/2           -0.13670452  4.436  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     5s 1/2           -0.77704156  4.203  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3d 3/2           -0.28486504  4.390  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3d 5/2           -0.27915229  4.390  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4d 3/2           -0.59912462  4.436  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4d 5/2           -0.59772687  4.436  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4p 1/2           -0.90805444  4.670  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4p 3/2           -0.89982858  4.670  14.000 valence   2      |
------------------------------------------------------------------------
==========       SCALARRELATIVISTIC ATOMIC ENERGIES           ==========
------------------------------------------------------------------------
|  Fe     1s1            -256.57124911      none        core    1      |
------------------------------------------------------------------------
|  Fe     2s1             -30.04502293      none        core    1      |
------------------------------------------------------------------------
|  Fe     2p1             -25.64022272      none        core    1      |
------------------------------------------------------------------------
|  Fe     3s               -3.43436995  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     3p               -2.20070082  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4s               -0.13670452  4.436  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     5s               -0.77704156  4.203  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     3d               -0.28143739  4.390  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4d               -0.59828597  4.436  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     4p               -0.90257054  4.670  14.000 valence   1      |
------------------------------------------------------------------------
|  Fe     1s1            -256.57124911      none        core    2      |
------------------------------------------------------------------------
|  Fe     2s1             -30.04502293      none        core    2      |
------------------------------------------------------------------------
|  Fe     2p1             -25.64022272      none        core    2      |
------------------------------------------------------------------------
|  Fe     3s               -3.43436995  4.670  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3p               -2.20070082  4.670  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4s               -0.13670452  4.436  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     5s               -0.77704156  4.203  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3d               -0.28143739  4.390  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4d               -0.59828597  4.436  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4p               -0.90257054  4.670  14.000 valence   2      |
------------------------------------------------------------------------
--------------------------------------------------
--------------------------------------------------
bascheck: core    states are o.k.
bascheck: valence states are o.k.

------------------------------------------------------------------------
|                  MINIMAL RADIUS FOR THE LOCAL BASIS FUNCTIONS        |
------------------------------------------------------------------------
| ATOM   ELECTRON    RMIN_LA  RMIN_SA   RMIN_LD  RMIN_SD  TYPE    SORT |
------------------------------------------------------------------------
|  Fe  1s1           0.9928   0.8899    0.0000   0.0000     Core     1 |
|  Fe  2s1           2.7851   2.3487    0.0000   0.0000     Core     1 |
|  Fe  2p1           2.9200   2.4435    2.5721   2.1832     Core     1 |
------------------------------------------------------------------------
|  Fe                2.9200   2.4435    2.5721   2.1832     Core     1 |
------------------------------------------------------------------------
|  Fe  3s            6.0534   5.5658    0.0000   0.0000   Valence    1 |
|  Fe  3p            6.2460   5.8863    5.9593   5.4795   Valence    1 |
|  Fe  4s            6.3787   6.2117    0.0000   0.0000   Valence    1 |
|  Fe  5s            6.3365   6.1407    0.0000   0.0000   Valence    1 |
|  Fe  3d            6.2309   6.0284    5.8949   5.7453   Valence    1 |
|  Fe  4d            6.3959   6.2249    5.9399   5.9496   Valence    1 |
|  Fe  4p            6.6444   6.4450    6.3277   6.1346   Valence    1 |
------------------------------------------------------------------------
|  Fe                6.6444   6.4450    6.3277   6.1346   Valence    1 |
------------------------------------------------------------------------
|  Fe  1s1           0.9928   0.8899    0.0000   0.0000     Core     2 |
|  Fe  2s1           2.7851   2.3487    0.0000   0.0000     Core     2 |
|  Fe  2p1           2.9200   2.4435    2.5721   2.1832     Core     2 |
------------------------------------------------------------------------
|  Fe                2.9200   2.4435    2.5721   2.1832     Core     2 |
------------------------------------------------------------------------
|  Fe  3s            6.0534   5.5658    0.0000   0.0000   Valence    2 |
|  Fe  3p            6.2460   5.8863    5.9593   5.4795   Valence    2 |
|  Fe  4s            6.3787   6.2117    0.0000   0.0000   Valence    2 |
|  Fe  5s            6.3365   6.1407    0.0000   0.0000   Valence    2 |
|  Fe  3d            6.2309   6.0284    5.8949   5.7453   Valence    2 |
|  Fe  4d            6.3959   6.2249    5.9399   5.9496   Valence    2 |
|  Fe  4p            6.6444   6.4450    6.3277   6.1346   Valence    2 |
------------------------------------------------------------------------
|  Fe                6.6444   6.4450    6.3277   6.1346   Valence    2 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     2.91996589                      |
| max extension of valence states=     6.64435521                      |
| max extension of state         =     6.64435521                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.09 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.02 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.02 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =        2400
SCF: Max hyperspace dim=     5
SCF: Max mixing        =    0.40E+00
SCF: Max steps         =    30
SCF: 
SCF: iteration  0  dimension  0  last deviation u=  0.00E+00
SCF:               interpolated  new deviation  u=  0.00E+00  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   14.00000000   12.00000000   25.99999999   26.00000000   -0.00000001
  2  Fe   12.00000000   14.00000000   25.99999999   26.00000000   -0.00000001
------------------------------------------------------------------------------
sum  :    25.99999999   25.99999999   51.99999999   52.00000000   -0.00000001
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    52.0000000      0.0000000    26.0000000     26.0000000
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  2.0000000   |     26.00   |
|   Fe    |   2    | -2.0000000   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4080.03884331
calc_nv_erg: onsit exc0   :                  -107.23603058
calc_nv_erg: onsit envxc0 :                  -141.94793475
calc_nv_erg: onsit e0     :                 -1956.63601063
calc_nv_erg: offsite      :                    -0.02541345
calc_nv_erg: n*vc-11      :                 -1956.66142408
calc_nv_erg: n*vat        :                   -16.80997343
calc_nv_erg: offsit exc0  :                   -11.93369681
calc_nv_erg: offsit envxc0:                   -15.50109351
calc_nv_erg: n*excat      :                  -119.16972739
calc_nv_erg: n*vxcat      :                  -157.44902826
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -108.01879224
molpottogrid: EXC(at)            :                   119.16972861
molpottogrid: EXC                :                  -108.01879103
molpottogrid: n*VXC(n)           :                  -142.98222508
molpottogrid: n*VXC(at)          :                   157.44902985
molpottogrid: ENVXC              :                  -142.98222349
molpottogrid: Int(n*v)           :                    40.54374344
molpottogrid: Int(n*VCoulomb)    :                    -0.00000003
molpottogrid: Int(Z*VCoulomb)    :                     0.00000492
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3057.926324
erg_hart_0: Int(Z*VCoulomb) tot:         -3057.926319
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.20 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.0073879    -2.9175420    -1.7819206    -1.7819206    -1.7819206
    -1.6958846    -1.6958846    -1.6958846    -0.2819381    -0.0514647
    -0.0514647     0.0814583     0.0814583     0.0814583     0.1622307
     0.1622307     0.2189434     0.2189434     0.2189434     0.4199687
     0.4199687     0.4199687     0.7009387     0.7009387     0.7968280
     1.2375542     1.2375542     1.2710982     1.2710982     1.2710982
     1.3046313     1.3046313     1.3046313     2.0009629     2.0009629
     2.0009629     2.0950036     2.4606480
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.0073879    -2.9175420    -1.7819206    -1.7819206    -1.7819206
    -1.6958846    -1.6958846    -1.6958846    -0.2819381    -0.0514647
    -0.0514647     0.0814583     0.0814583     0.0814583     0.1622307
     0.1622307     0.2189434     0.2189434     0.2189434     0.4199687
     0.4199687     0.4199687     0.7009387     0.7009387     0.7968280
     1.2375542     1.2375542     1.2710982     1.2710982     1.2710982
     1.3046313     1.3046313     1.3046313     2.0009629     2.0009629
     2.0009629     2.0950036     2.4606480
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.0073879,  ebmax=   3.1522706
 EFRANG: e1=   0.1273655,  e2=   0.1665931
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
     0.1559812     0.1556093   0.1560016   0.39228D-03    126.679814
     0.1559809     0.1559781   0.1559820   0.39228D-05    125.461673
     0.1559809     0.1559809   0.1559810   0.39228D-07    125.456523
     0.1559809     0.1559809   0.1559809   0.39228D-09    125.456415
 BANDWT: Density of states at E_f:   N(E_f) =  125.456415 states/Ha
 TETWTS: Fermi energy:  0.155981; 32.000000 electrons
         Band energy:   -32.250125498085, including Bloechl correction:-0.000977
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.00849    6.11360    0.54747    0.00139    5.46507    0.13783    0.24696    14.52081
N_gros Fe   1    1.99867    6.02563    0.88195    0.00046    5.88078    0.36996    0.84255    16.00000   -0.00000

S_net  Fe   1    0.00068   -0.01087    0.03960   -0.00024    1.75612   -0.01427    0.01968     1.79070
S_gros Fe   1    0.00047   -0.00477    0.03442   -0.00172    1.66781   -0.07461    0.04830     1.66991

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.00849    6.11360    0.54747    0.00139    5.46507    0.13783    0.24696    14.52081
N_gros Fe   2    1.99867    6.02563    0.88195    0.00046    5.88078    0.36996    0.84255    16.00000    0.00000

S_net  Fe   2   -0.00068    0.01087   -0.03960    0.00024   -1.75612    0.01427   -0.01968    -1.79070
S_gros Fe   2   -0.00047    0.00477   -0.03442    0.00172   -1.66781    0.07461   -0.04830    -1.66991


total net   electron number:                                                                  29.04161
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00000
total gross spin  :                                                                           0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.84623333   12.15376601   25.99999934   26.00000000   -0.00000066
  2  Fe   12.15376601   13.84623333   25.99999934   26.00000000   -0.00000066
------------------------------------------------------------------------------
sum  :    25.99999934   25.99999934   51.99999869   52.00000000   -0.00000131
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999987      0.0000000    25.9999993     25.9999993
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.6924673   |     26.00   |
|   Fe    |   2    | -1.6924673   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1442.81904823
EBand:    -1475.06917373
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.370634665946        2581.23589957      -5014.58774321       -108.01879103
this is the total energy without -T S

free energy E-T S:     -2541.370634665946

corrected energy (E+E-T S)/2:     -2541.370634665946

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.37063467
eav  ,deav :       -2541.37063467            0.00000000

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  1  dimension  1  last deviation u=  0.31E+00
SCF:               interpolated  new deviation  u=  0.31E+00  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.99846233   12.00153766   25.99999999   26.00000000   -0.00000001
  2  Fe   12.00153766   13.99846233   25.99999999   26.00000000   -0.00000001
------------------------------------------------------------------------------
sum  :    25.99999999   25.99999999   51.99999998   52.00000000   -0.00000002
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    52.0000000      0.0000000    26.0000000     26.0000000
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.9969247   |     26.00   |
|   Fe    |   2    | -1.9969247   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4079.75865983
calc_nv_erg: onsit exc0   :                  -107.21223780
calc_nv_erg: onsit envxc0 :                  -141.91653840
calc_nv_erg: onsit e0     :                 -1956.79827348
calc_nv_erg: offsite      :                    -0.02807490
calc_nv_erg: n*vc-11      :                 -1956.82634838
calc_nv_erg: n*vat        :                   -16.82572833
calc_nv_erg: offsit exc0  :                   -11.94036369
calc_nv_erg: offsit envxc0:                   -15.50978430
calc_nv_erg: n*excat      :                  -119.15260149
calc_nv_erg: n*vxcat      :                  -157.42632270
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.99155694
molpottogrid: EXC(at)            :                   119.15260036
molpottogrid: EXC                :                  -107.99155807
molpottogrid: n*VXC(n)           :                  -142.94614483
molpottogrid: n*VXC(at)          :                   157.42632125
molpottogrid: ENVXC              :                  -142.94614628
molpottogrid: Int(n*v)           :                    39.98409548
molpottogrid: Int(n*VCoulomb)    :                    -0.00072374
molpottogrid: Int(Z*VCoulomb)    :                     0.00086177
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3057.526098
erg_hart_0: Int(Z*VCoulomb) tot:         -3057.525236
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.0169316    -2.9273005    -1.7911025    -1.7911025    -1.7911025
    -1.7052520    -1.7052520    -1.7052520    -0.2853868    -0.0570823
    -0.0570823     0.0740403     0.0740403     0.0740403     0.1544491
     0.1544491     0.2105637     0.2105637     0.2105637     0.4159001
     0.4159001     0.4159001     0.6938525     0.6938525     0.7926302
     1.2323459     1.2323459     1.2650045     1.2650045     1.2650045
     1.2996620     1.2996620     1.2996620     1.9951252     1.9951252
     1.9951252     2.0896309     2.4559276
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.0169316    -2.9273005    -1.7911025    -1.7911025    -1.7911025
    -1.7052520    -1.7052520    -1.7052520    -0.2853868    -0.0570823
    -0.0570823     0.0740403     0.0740403     0.0740403     0.1544491
     0.1544491     0.2105637     0.2105637     0.2105637     0.4159001
     0.4159001     0.4159001     0.6938525     0.6938525     0.7926302
     1.2323459     1.2323459     1.2650045     1.2650045     1.2650045
     1.2996620     1.2996620     1.2996620     1.9951252     1.9951252
     1.9951252     2.0896309     2.4559276
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.0169316,  ebmax=   3.1463396
 EFRANG: e1=   0.1204571,  e2=   0.1587654
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
     0.1483746     0.1480391   0.1484221   0.38308D-03    126.166027
     0.1483742     0.1483723   0.1483762   0.38308D-05    125.144669
     0.1483742     0.1483741   0.1483742   0.38308D-07    125.145203
     0.1483742     0.1483742   0.1483742   0.38308D-09    125.145200
 BANDWT: Density of states at E_f:   N(E_f) =  125.145200 states/Ha
 TETWTS: Fermi energy:  0.148374; 32.000000 electrons
         Band energy:   -32.498074504641, including Bloechl correction:-0.000967
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.02 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.00867    6.11073    0.54233    0.00130    5.48604    0.13130    0.24442    14.52479
N_gros Fe   1    1.99879    6.02463    0.87807    0.00031    5.90190    0.35925    0.83706    16.00000   -0.00000

S_net  Fe   1    0.00068   -0.01080    0.03940   -0.00023    1.76742   -0.01454    0.01973     1.80167
S_gros Fe   1    0.00046   -0.00476    0.03449   -0.00169    1.67973   -0.07359    0.04819     1.68284

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.00867    6.11073    0.54233    0.00130    5.48604    0.13130    0.24442    14.52479
N_gros Fe   2    1.99879    6.02463    0.87807    0.00031    5.90190    0.35925    0.83706    16.00000    0.00000

S_net  Fe   2   -0.00068    0.01080   -0.03940    0.00023   -1.76742    0.01454   -0.01973    -1.80167
S_gros Fe   2   -0.00046    0.00476   -0.03449    0.00169   -1.67973    0.07359   -0.04819    -1.68284


total net   electron number:                                                                  29.04959
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00000
total gross spin  :                                                                           0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.85261820   12.14738118   25.99999938   26.00000000   -0.00000062
  2  Fe   12.14738118   13.85261820   25.99999938   26.00000000   -0.00000062
------------------------------------------------------------------------------
sum  :    25.99999938   25.99999938   51.99999876   52.00000000   -0.00000124
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999988      0.0000000    25.9999994     25.9999994
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.7052370   |     26.00   |
|   Fe    |   2    | -1.7052370   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1443.11199498
EBand:    -1475.61006948
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.353642952162        2580.99022320      -5014.35230808       -107.99155807
this is the total energy without -T S

free energy E-T S:     -2541.353642952162

corrected energy (E+E-T S)/2:     -2541.353642952162

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.37063467
estack     :       -2541.35364295
eav  ,deav :       -2541.36213881            0.00600748

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  2  dimension  1  last deviation u=  0.30E+00
SCF:               interpolated  new deviation  u=  0.75E-01  step p= 0.348
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.98249744   12.01750258   26.00000003   26.00000000    0.00000003
  2  Fe   12.01750258   13.98249744   26.00000003   26.00000000    0.00000003
------------------------------------------------------------------------------
sum  :    26.00000003   26.00000003   52.00000006   52.00000000    0.00000006
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    52.0000001     -0.0000000    26.0000000     26.0000000
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.9649949   |     26.00   |
|   Fe    |   2    | -1.9649949   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.10804670
calc_nv_erg: onsit exc0   :                  -106.51353574
calc_nv_erg: onsit envxc0 :                  -140.99534941
calc_nv_erg: onsit e0     :                 -1961.92176345
calc_nv_erg: offsite      :                    -0.17214490
calc_nv_erg: n*vc-11      :                 -1962.09390835
calc_nv_erg: n*vat        :                   -17.40692850
calc_nv_erg: offsit exc0  :                   -12.17615058
calc_nv_erg: offsit envxc0:                   -15.81726084
calc_nv_erg: n*excat      :                  -118.68968632
calc_nv_erg: n*vxcat      :                  -156.81261026
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.25358411
molpottogrid: EXC(at)            :                   118.68958284
molpottogrid: EXC                :                  -107.25368759
molpottogrid: n*VXC(n)           :                  -141.96871950
molpottogrid: n*VXC(at)          :                   156.81247577
molpottogrid: ENVXC              :                  -141.96885398
molpottogrid: Int(n*v)           :                    23.28681555
molpottogrid: Int(n*VCoulomb)    :                    -0.03573246
molpottogrid: Int(Z*VCoulomb)    :                     0.04456600
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.909880
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.865314
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3116129    -3.2297648    -2.0764734    -2.0764734    -2.0764734
    -1.9972079    -1.9972079    -1.9972079    -0.4067755    -0.2538326
    -0.2538326    -0.1685275    -0.1685275    -0.1685275    -0.0962875
    -0.0962875    -0.0563637    -0.0563637    -0.0563637     0.2776975
     0.2776975     0.2776975     0.4830400     0.4830400     0.6486933
     1.0696709     1.0696709     1.0760467     1.0760467     1.0760467
     1.1356636     1.1356636     1.1356636     1.8101859     1.8101859
     1.8101859     1.9137624     2.3003037
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3116129    -3.2297648    -2.0764734    -2.0764734    -2.0764734
    -1.9972079    -1.9972079    -1.9972079    -0.4067755    -0.2538326
    -0.2538326    -0.1685275    -0.1685275    -0.1685275    -0.0962875
    -0.0962875    -0.0563637    -0.0563637    -0.0563637     0.2776975
     0.2776975     0.2776975     0.4830400     0.4830400     0.6486933
     1.0696709     1.0696709     1.0760467     1.0760467     1.0760467
     1.1356636     1.1356636     1.1356636     1.8101859     1.8101859
     1.8101859     1.9137624     2.3003037
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3116129,  ebmax=   2.9559336
 EFRANG: e1=  -0.1124683,  e2=  -0.0768927
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.0962511    -0.0964593  -0.0961035   0.35576D-03    169.262464
    -0.0962499    -0.0962530  -0.0962494   0.35576D-05    169.494631
    -0.0962499    -0.0962499  -0.0962499   0.35576D-07    169.511269
    -0.0962499    -0.0962499  -0.0962499   0.35576D-09    169.511237
 BANDWT: Density of states at E_f:   N(E_f) =  169.511237 states/Ha
 TETWTS: Fermi energy: -0.096250; 32.000000 electrons
         Band energy:   -40.497597493628, including Bloechl correction:-0.000798
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01279    6.03236    0.40266    0.00035    6.15467    0.01587    0.15363    14.77233
N_gros Fe   1    2.00156    5.99758    0.74652   -0.00416    6.55768    0.11130    0.58953    16.00000   -0.00000

S_net  Fe   1    0.00024   -0.00725    0.03322    0.00007    1.94164   -0.00752    0.01947     1.97987
S_gros Fe   1    0.00020   -0.00356    0.03459   -0.00103    1.87573   -0.03304    0.04555     1.91844

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01279    6.03236    0.40266    0.00035    6.15467    0.01587    0.15363    14.77233
N_gros Fe   2    2.00156    5.99758    0.74652   -0.00416    6.55768    0.11130    0.58953    16.00000    0.00000

S_net  Fe   2   -0.00024    0.00725   -0.03322   -0.00007   -1.94164    0.00752   -0.01947    -1.97987
S_gros Fe   2   -0.00020    0.00356   -0.03459    0.00103   -1.87573    0.03304   -0.04555    -1.91844


total net   electron number:                                                                  29.54465
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00000
total gross spin  :                                                                           0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.02 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.96719578   12.03280406   25.99999984   26.00000000   -0.00000016
  2  Fe   12.03280406   13.96719578   25.99999984   26.00000000   -0.00000016
------------------------------------------------------------------------------
sum  :    25.99999984   25.99999984   51.99999968   52.00000000   -0.00000032
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997      0.0000000    25.9999998     25.9999998
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.9343917   |     26.00   |
|   Fe    |   2    | -1.9343917   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.61295178
EBand:    -1492.11054928
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.131031909556        2574.11761037      -5007.99495469       -107.25368759
this is the total energy without -T S

free energy E-T S:     -2541.131031909556

corrected energy (E+E-T S)/2:     -2541.131031909556

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.37063467
estack     :       -2541.35364295
estack     :       -2541.13103191
eav  ,deav :       -2541.28510318            0.06302671

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  3  dimension  2  last deviation u=  0.62E-01
SCF:               interpolated  new deviation  u=  0.62E-01  step p= 0.184
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.97957092   12.02042907   25.99999999   26.00000000   -0.00000001
  2  Fe   12.02042907   13.97957092   25.99999999   26.00000000   -0.00000001
------------------------------------------------------------------------------
sum  :    25.99999999   25.99999999   51.99999998   52.00000000   -0.00000002
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    52.0000000      0.0000000    26.0000000     26.0000000
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.9591418   |     26.00   |
|   Fe    |   2    | -1.9591418   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.45259345
calc_nv_erg: onsit exc0   :                  -106.53107414
calc_nv_erg: onsit envxc0 :                  -141.01875930
calc_nv_erg: onsit e0     :                 -1961.93153011
calc_nv_erg: offsite      :                    -0.18608438
calc_nv_erg: n*vc-11      :                 -1962.11761449
calc_nv_erg: n*vat        :                   -17.43629676
calc_nv_erg: offsit exc0  :                   -12.18498342
calc_nv_erg: offsit envxc0:                   -15.82881507
calc_nv_erg: n*excat      :                  -118.71605756
calc_nv_erg: n*vxcat      :                  -156.84757437
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.28686787
molpottogrid: EXC(at)            :                   118.71594437
molpottogrid: EXC                :                  -107.28698106
molpottogrid: n*VXC(n)           :                  -142.01281765
molpottogrid: n*VXC(at)          :                   156.84742727
molpottogrid: ENVXC              :                  -142.01296476
molpottogrid: Int(n*v)           :                    23.56292722
molpottogrid: Int(n*VCoulomb)    :                    -0.03887175
molpottogrid: Int(Z*VCoulomb)    :                     0.04864313
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3046.228294
erg_hart_0: Int(Z*VCoulomb) tot:         -3046.179651
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3082095    -3.2277303    -2.0736811    -2.0736811    -2.0736811
    -1.9956125    -1.9956125    -1.9956125    -0.4122245    -0.2552895
    -0.2552895    -0.1679426    -0.1679426    -0.1679426    -0.0956360
    -0.0956360    -0.0554880    -0.0554880    -0.0554880     0.2730603
     0.2730603     0.2730603     0.4812932     0.4812932     0.6445741
     1.0663028     1.0663028     1.0737494     1.0737494     1.0737494
     1.1324483     1.1324483     1.1324483     1.8079484     1.8079484
     1.8079484     1.9102184     2.2961088
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3082095    -3.2277303    -2.0736811    -2.0736811    -2.0736811
    -1.9956125    -1.9956125    -1.9956125    -0.4122245    -0.2552895
    -0.2552895    -0.1679426    -0.1679426    -0.1679426    -0.0956360
    -0.0956360    -0.0554880    -0.0554880    -0.0554880     0.2730603
     0.2730603     0.2730603     0.4812932     0.4812932     0.6445741
     1.0663028     1.0663028     1.0737494     1.0737494     1.0737494
     1.1324483     1.1324483     1.1324483     1.8079484     1.8079484
     1.8079484     1.9102184     2.2961088
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3082095,  ebmax=   2.9534826
 EFRANG: e1=  -0.1130723,  e2=  -0.0819912
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.0960449    -0.0962885  -0.0959777   0.31081D-03    158.393117
    -0.0960445    -0.0960460  -0.0960429   0.31081D-05    159.058130
    -0.0960445    -0.0960445  -0.0960445   0.31081D-07    159.058245
    -0.0960445    -0.0960445  -0.0960445   0.31081D-09    159.058231
 BANDWT: Density of states at E_f:   N(E_f) =  159.058231 states/Ha
 TETWTS: Fermi energy: -0.096044; 32.000000 electrons
         Band energy:   -40.475923146041, including Bloechl correction:-0.000807
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01239    6.03664    0.40829    0.00034    6.12270    0.01823    0.15784    14.75642
N_gros Fe   1    2.00131    5.99913    0.75302   -0.00398    6.52741    0.11974    0.60337    16.00000    0.00000

S_net  Fe   1    0.00015   -0.00693    0.03440    0.00005    1.91680   -0.00800    0.02010     1.95658
S_gros Fe   1    0.00018   -0.00333    0.03567   -0.00104    1.84989   -0.03358    0.04689     1.89468

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01239    6.03664    0.40829    0.00034    6.12270    0.01823    0.15784    14.75642
N_gros Fe   2    2.00131    5.99913    0.75302   -0.00398    6.52741    0.11974    0.60337    16.00000   -0.00000

S_net  Fe   2   -0.00015    0.00693   -0.03440   -0.00005   -1.91680    0.00800   -0.02010    -1.95658
S_gros Fe   2   -0.00018    0.00333   -0.03567    0.00104   -1.84989    0.03358   -0.04689    -1.89468


total net   electron number:                                                                  29.51285
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00000
total gross spin  :                                                                          -0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.02 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.95501698   12.04498286   25.99999984   26.00000000   -0.00000016
  2  Fe   12.04498286   13.95501698   25.99999984   26.00000000   -0.00000016
------------------------------------------------------------------------------
sum  :    25.99999984   25.99999984   51.99999968   52.00000000   -0.00000032
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997     -0.0000000    25.9999998     25.9999998
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.9100341   |     26.00   |
|   Fe    |   2    | -1.9100341   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.35744309
EBand:    -1491.83336624
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.130521832420        2574.49259675      -5008.33613751       -107.28698106
this is the total energy without -T S

free energy E-T S:     -2541.130521832420

corrected energy (E+E-T S)/2:     -2541.130521832420

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.37063467
estack     :       -2541.35364295
estack     :       -2541.13103191
estack     :       -2541.13052183
eav  ,deav :       -2541.24645784            0.05791850

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  4  dimension  3  last deviation u=  0.52E-01
SCF:               interpolated  new deviation  u=  0.18E-01  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.94891063   12.05108925   25.99999988   26.00000000   -0.00000012
  2  Fe   12.05108925   13.94891063   25.99999988   26.00000000   -0.00000012
------------------------------------------------------------------------------
sum  :    25.99999988   25.99999988   51.99999977   52.00000000   -0.00000023
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999998     -0.0000000    25.9999999     25.9999999
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.8978214   |     26.00   |
|   Fe    |   2    | -1.8978214   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.33174395
calc_nv_erg: onsit exc0   :                  -106.46537844
calc_nv_erg: onsit envxc0 :                  -140.93333368
calc_nv_erg: onsit e0     :                 -1962.93476483
calc_nv_erg: offsite      :                    -0.28749545
calc_nv_erg: n*vc-11      :                 -1963.22226027
calc_nv_erg: n*vat        :                   -17.67551437
calc_nv_erg: offsit exc0  :                   -12.26875522
calc_nv_erg: offsit envxc0:                   -15.93821075
calc_nv_erg: n*excat      :                  -118.73413367
calc_nv_erg: n*vxcat      :                  -156.87154442
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.28757862
molpottogrid: EXC(at)            :                   118.73395951
molpottogrid: EXC                :                  -107.28775278
molpottogrid: n*VXC(n)           :                  -142.01372442
molpottogrid: n*VXC(at)          :                   156.87131809
molpottogrid: ENVXC              :                  -142.01395076
molpottogrid: Int(n*v)           :                    21.43393557
molpottogrid: Int(n*VCoulomb)    :                    -0.05740804
molpottogrid: Int(Z*VCoulomb)    :                     0.07310640
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.230120
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.157014
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3514415    -3.2802656    -2.1177343    -2.1177343    -2.1177343
    -2.0478926    -2.0478926    -2.0478926    -0.4579443    -0.3021876
    -0.3021876    -0.2140858    -0.2140858    -0.2140858    -0.1435855
    -0.1435855    -0.1056834    -0.1056834    -0.1056834     0.2272360
     0.2272360     0.2272360     0.4354994     0.4354994     0.5993492
     1.0222448     1.0222448     1.0284149     1.0284149     1.0284149
     1.0871305     1.0871305     1.0871305     1.7630692     1.7630692
     1.7630692     1.8619051     2.2493306
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3514415    -3.2802656    -2.1177343    -2.1177343    -2.1177343
    -2.0478926    -2.0478926    -2.0478926    -0.4579443    -0.3021876
    -0.3021876    -0.2140858    -0.2140858    -0.2140858    -0.1435855
    -0.1435855    -0.1056834    -0.1056834    -0.1056834     0.2272360
     0.2272360     0.2272360     0.4354994     0.4354994     0.5993492
     1.0222448     1.0222448     1.0284149     1.0284149     1.0284149
     1.0871305     1.0871305     1.0871305     1.7630692     1.7630692
     1.7630692     1.8619051     2.2493306
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3514415,  ebmax=   2.9064372
 EFRANG: e1=  -0.1642720,  e2=  -0.1275537
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1448145    -0.1451785  -0.1448113   0.36718D-03    156.262844
    -0.1448146    -0.1448149  -0.1448113   0.36718D-05    154.102004
    -0.1448146    -0.1448146  -0.1448145   0.36718D-07    154.112607
    -0.1448146    -0.1448146  -0.1448146   0.36718D-09    154.112371
 BANDWT: Density of states at E_f:   N(E_f) =  154.112371 states/Ha
 TETWTS: Fermi energy: -0.144815; 32.000000 electrons
         Band energy:   -41.996439885633, including Bloechl correction:-0.000892
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01144    6.03883    0.40130    0.00034    6.14030    0.01783    0.15396    14.76400
N_gros Fe   1    2.00080    6.00027    0.74546   -0.00418    6.54678    0.11730    0.59356    16.00000   -0.00000

S_net  Fe   1   -0.00035   -0.00456    0.03732    0.00004    1.80042   -0.00577    0.02140     1.84851
S_gros Fe   1    0.00005   -0.00199    0.03883   -0.00092    1.73411   -0.02499    0.04978     1.79486

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01144    6.03883    0.40130    0.00034    6.14030    0.01783    0.15396    14.76400
N_gros Fe   2    2.00080    6.00027    0.74546   -0.00418    6.54678    0.11730    0.59356    16.00000    0.00000

S_net  Fe   2    0.00035    0.00456   -0.03732   -0.00004   -1.80042    0.00577   -0.02140    -1.84851
S_gros Fe   2   -0.00005    0.00199   -0.03883    0.00092   -1.73411    0.02499   -0.04978    -1.79486


total net   electron number:                                                                  29.52799
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00000
total gross spin  :                                                                           0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.05 sec
 
 
 CPU   : Overlap density: cpu time:           0.14 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.90281732   12.09718251   25.99999982   26.00000000   -0.00000018
  2  Fe   12.09718252   13.90281732   25.99999984   26.00000000   -0.00000016
------------------------------------------------------------------------------
sum  :    25.99999984   25.99999983   51.99999966   52.00000000   -0.00000034
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997      0.0000000    25.9999998     25.9999998
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.8056348   |     26.00   |
|   Fe    |   2    | -1.8056348   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.20 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.98461250
EBand:    -1493.98105239
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132164403918        2574.59227036      -5008.43668199       -107.28775278
this is the total energy without -T S

free energy E-T S:     -2541.132164403918

corrected energy (E+E-T S)/2:     -2541.132164403918

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.37063467
estack     :       -2541.35364295
estack     :       -2541.13103191
estack     :       -2541.13052183
estack     :       -2541.13216440
eav  ,deav :       -2541.22359915            0.05064513

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.71 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.71 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  5  dimension  4  last deviation u=  0.16E-01
SCF:               interpolated  new deviation  u=  0.14E-01  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.91124502   12.08875482   25.99999984   26.00000000   -0.00000016
  2  Fe   12.08875483   13.91124502   25.99999985   26.00000000   -0.00000015
------------------------------------------------------------------------------
sum  :    25.99999984   25.99999984   51.99999968   52.00000000   -0.00000032
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997      0.0000000    25.9999998     25.9999998
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.8224902   |     26.00   |
|   Fe    |   2    | -1.8224902   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.45018175
calc_nv_erg: onsit exc0   :                  -106.48343240
calc_nv_erg: onsit envxc0 :                  -140.95713680
calc_nv_erg: onsit e0     :                 -1962.76374165
calc_nv_erg: offsite      :                    -0.28399023
calc_nv_erg: n*vc-11      :                 -1963.04773188
calc_nv_erg: n*vat        :                   -17.66401882
calc_nv_erg: offsit exc0  :                   -12.26344395
calc_nv_erg: offsit envxc0:                   -15.93129212
calc_nv_erg: n*excat      :                  -118.74687635
calc_nv_erg: n*vxcat      :                  -156.88842892
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.30133363
molpottogrid: EXC(at)            :                   118.74670414
molpottogrid: EXC                :                  -107.30150584
molpottogrid: n*VXC(n)           :                  -142.03167893
molpottogrid: n*VXC(at)          :                   156.88820511
molpottogrid: ENVXC              :                  -142.03190274
molpottogrid: Int(n*v)           :                    21.87718591
molpottogrid: Int(n*VCoulomb)    :                    -0.05480659
molpottogrid: Int(Z*VCoulomb)    :                     0.06986632
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.493895
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.424029
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3415304    -3.2741488    -2.1082060    -2.1082060    -2.1082060
    -2.0419675    -2.0419675    -2.0419675    -0.4554170    -0.2966691
    -0.2966691    -0.2065393    -0.2065393    -0.2065393    -0.1372683
    -0.1372683    -0.0993912    -0.0993912    -0.0993912     0.2303366
     0.2303366     0.2303366     0.4402026     0.4402026     0.6027231
     1.0257460     1.0257460     1.0329540     1.0329540     1.0329540
     1.0910732     1.0910732     1.0910732     1.7675230     1.7675230
     1.7675230     1.8660202     2.2526905
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3415304    -3.2741488    -2.1082060    -2.1082060    -2.1082060
    -2.0419675    -2.0419675    -2.0419675    -0.4554170    -0.2966691
    -0.2966691    -0.2065393    -0.2065393    -0.2065393    -0.1372683
    -0.1372683    -0.0993912    -0.0993912    -0.0993912     0.2303366
     0.2303366     0.2303366     0.4402026     0.4402026     0.6027231
     1.0257460     1.0257460     1.0329540     1.0329540     1.0329540
     1.0910732     1.0910732     1.0910732     1.7675230     1.7675230
     1.7675230     1.8660202     2.2526905
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3415304,  ebmax=   2.9108592
 EFRANG: e1=  -0.1595213,  e2=  -0.1248364
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1388251    -0.1390572  -0.1387104   0.34685D-03    157.920502
    -0.1388257    -0.1388283  -0.1388248   0.34685D-05    157.821058
    -0.1388257    -0.1388257  -0.1388257   0.34685D-07    157.817817
    -0.1388257    -0.1388257  -0.1388257   0.34685D-09    157.817946
 BANDWT: Density of states at E_f:   N(E_f) =  157.817946 states/Ha
 TETWTS: Fermi energy: -0.138826; 32.000000 electrons
         Band energy:   -41.777317628504, including Bloechl correction:-0.000929
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01134    6.04114    0.40445    0.00033    6.11663    0.01968    0.15681    14.75037
N_gros Fe   1    2.00073    6.00105    0.74918   -0.00402    6.52725    0.12302    0.60278    16.00000    0.00000

S_net  Fe   1   -0.00038   -0.00422    0.03622    0.00003    1.72868   -0.00559    0.02091     1.77565
S_gros Fe   1    0.00005   -0.00180    0.03750   -0.00086    1.66395   -0.02423    0.04852     1.72311

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01134    6.04114    0.40445    0.00033    6.11663    0.01968    0.15681    14.75037
N_gros Fe   2    2.00073    6.00105    0.74918   -0.00402    6.52725    0.12302    0.60278    16.00000   -0.00000

S_net  Fe   2    0.00038    0.00422   -0.03622   -0.00003   -1.72868    0.00559   -0.02091    -1.77565
S_gros Fe   2   -0.00005    0.00180   -0.03750    0.00086   -1.66395    0.02423   -0.04852    -1.72311


total net   electron number:                                                                  29.50074
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00000
total gross spin  :                                                                          -0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.86658627   12.13341370   25.99999997   26.00000000   -0.00000003
  2  Fe   12.13341350   13.86658619   25.99999969   26.00000000   -0.00000031
------------------------------------------------------------------------------
sum  :    25.99999976   25.99999989   51.99999965   52.00000000   -0.00000035
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997     -0.0000001    25.9999998     25.9999999
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.7331726   |     26.00   |
|   Fe    |   2    | -1.7331727   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.76424333
EBand:    -1493.54156095
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132619450772        2574.69545371      -5008.52656732       -107.30150584
this is the total energy without -T S

free energy E-T S:     -2541.132619450772

corrected energy (E+E-T S)/2:     -2541.132619450772

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.35364295
estack     :       -2541.13103191
estack     :       -2541.13052183
estack     :       -2541.13216440
estack     :       -2541.13261945
eav  ,deav :       -2541.17599611            0.03972447

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  6  dimension  1  last deviation u=  0.15E-01
SCF:               interpolated  new deviation  u=  0.40E-02  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.85027120   12.14972879   25.99999999   26.00000000   -0.00000001
  2  Fe   12.14972856   13.85027112   25.99999968   26.00000000   -0.00000032
------------------------------------------------------------------------------
sum  :    25.99999976   25.99999991   51.99999967   52.00000000   -0.00000033
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997     -0.0000001    25.9999998     25.9999999
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.7005424   |     26.00   |
|   Fe    |   2    | -1.7005426   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.04709369
calc_nv_erg: onsit exc0   :                  -106.46455083
calc_nv_erg: onsit envxc0 :                  -140.93197634
calc_nv_erg: onsit e0     :                 -1962.74717272
calc_nv_erg: offsite      :                    -0.27125316
calc_nv_erg: n*vc-11      :                 -1963.01842589
calc_nv_erg: n*vat        :                   -17.64112738
calc_nv_erg: offsit exc0  :                   -12.25661783
calc_nv_erg: offsit envxc0:                   -15.92236225
calc_nv_erg: n*excat      :                  -118.72116867
calc_nv_erg: n*vxcat      :                  -156.85433858
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.25898278
molpottogrid: EXC(at)            :                   118.72100462
molpottogrid: EXC                :                  -107.25914684
molpottogrid: n*VXC(n)           :                  -141.97519057
molpottogrid: n*VXC(at)          :                   156.85412537
molpottogrid: ENVXC              :                  -141.97540378
molpottogrid: Int(n*v)           :                    21.57447043
molpottogrid: Int(n*VCoulomb)    :                    -0.05073069
molpottogrid: Int(Z*VCoulomb)    :                     0.06468482
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.129554
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.064869
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3428470    -3.2798887    -2.1090789    -2.1090789    -2.1090789
    -2.0471582    -2.0471582    -2.0471582    -0.4512413    -0.2956858
    -0.2956858    -0.2065078    -0.2065078    -0.2065078    -0.1394580
    -0.1394580    -0.1024645    -0.1024645    -0.1024645     0.2338066
     0.2338066     0.2338066     0.4406533     0.4406533     0.6056829
     1.0278032     1.0278032     1.0342320     1.0342320     1.0342320
     1.0931657     1.0931657     1.0931657     1.7686547     1.7686547
     1.7686547     1.8683397     2.2555087
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3428472    -3.2798885    -2.1090791    -2.1090791    -2.1090791
    -2.0471580    -2.0471580    -2.0471580    -0.4512413    -0.2956859
    -0.2956859    -0.2065079    -0.2065079    -0.2065079    -0.1394580
    -0.1394580    -0.1024644    -0.1024644    -0.1024644     0.2338066
     0.2338066     0.2338066     0.4406533     0.4406533     0.6056829
     1.0278032     1.0278032     1.0342320     1.0342320     1.0342320
     1.0931657     1.0931657     1.0931657     1.7686547     1.7686547
     1.7686547     1.8683397     2.2555087
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3428472,  ebmax=   2.9118365
 EFRANG: e1=  -0.1621842,  e2=  -0.1210047
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1408478    -0.1411826  -0.1407708   0.41179D-03    165.278644
    -0.1408479    -0.1408491  -0.1408450   0.41179D-05    164.861023
    -0.1408479    -0.1408479  -0.1408478   0.41179D-07    164.862373
    -0.1408479    -0.1408479  -0.1408479   0.41179D-09    164.862284
 BANDWT: Density of states at E_f:   N(E_f) =  164.862284 states/Ha
 TETWTS: Fermi energy: -0.140848; 32.000000 electrons
         Band energy:   -41.819823070771, including Bloechl correction:-0.000942
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01172    6.03705    0.39735    0.00033    6.14557    0.01693    0.15242    14.76136
N_gros Fe   1    2.00097    5.99958    0.74119   -0.00419    6.55932    0.11407    0.58905    16.00000   -0.00000

S_net  Fe   1   -0.00032   -0.00397    0.03226    0.00004    1.64833   -0.00507    0.01898     1.69026
S_gros Fe   1    0.00005   -0.00175    0.03334   -0.00076    1.58819   -0.02211    0.04435     1.64130

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01172    6.03705    0.39735    0.00033    6.14557    0.01693    0.15242    14.76137
N_gros Fe   2    2.00097    5.99958    0.74119   -0.00419    6.55932    0.11407    0.58905    16.00000    0.00000

S_net  Fe   2    0.00032    0.00397   -0.03226   -0.00004   -1.64833    0.00507   -0.01898    -1.69026
S_gros Fe   2   -0.00005    0.00175   -0.03334    0.00076   -1.58819    0.02211   -0.04435    -1.64130


total net   electron number:                                                                  29.52273
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00000
total gross spin  :                                                                           0.00000

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.82542803   12.17456780   25.99999584   26.00000000   -0.00000416
  2  Fe   12.17457354   13.82543026   26.00000380   26.00000000    0.00000380
------------------------------------------------------------------------------
sum  :    26.00000157   25.99999807   51.99999964   52.00000000   -0.00000036
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000035    26.0000016     25.9999981
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.6508602   |     26.00   |
|   Fe    |   2    | -1.6508567   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1452.03353622
EBand:    -1493.85335929
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132781370483        2574.26039136      -5008.13402589       -107.25914684
this is the total energy without -T S

free energy E-T S:     -2541.132781370483

corrected energy (E+E-T S)/2:     -2541.132781370483

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13103191
estack     :       -2541.13052183
estack     :       -2541.13216440
estack     :       -2541.13261945
estack     :       -2541.13278137
eav  ,deav :       -2541.13182379            0.00039941

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  7  dimension  2  last deviation u=  0.72E-02
SCF:               interpolated  new deviation  u=  0.64E-02  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.85078354   12.14921509   25.99999864   26.00000000   -0.00000136
  2  Fe   12.14921681   13.85078421   26.00000102   26.00000000    0.00000102
------------------------------------------------------------------------------
sum  :    26.00000035   25.99999931   51.99999966   52.00000000   -0.00000034
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999997      0.0000010    26.0000004     25.9999993
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.7015685   |     26.00   |
|   Fe    |   2    | -1.7015674   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.25758924
calc_nv_erg: onsit exc0   :                  -106.47859650
calc_nv_erg: onsit envxc0 :                  -140.95056005
calc_nv_erg: onsit e0     :                 -1962.68907065
calc_nv_erg: offsite      :                    -0.27131737
calc_nv_erg: n*vc-11      :                 -1962.96038802
calc_nv_erg: n*vat        :                   -17.63844537
calc_nv_erg: offsit exc0  :                   -12.25502583
calc_nv_erg: offsit envxc0:                   -15.92029223
calc_nv_erg: n*excat      :                  -118.73362233
calc_nv_erg: n*vxcat      :                  -156.87085228
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.27713910
molpottogrid: EXC(at)            :                   118.73345774
molpottogrid: EXC                :                  -107.27730369
molpottogrid: n*VXC(n)           :                  -141.99926755
molpottogrid: n*VXC(at)          :                   156.87063837
molpottogrid: ENVXC              :                  -141.99948146
molpottogrid: Int(n*v)           :                    21.87299519
molpottogrid: Int(n*VCoulomb)    :                    -0.05137406
molpottogrid: Int(Z*VCoulomb)    :                     0.06546978
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.379206
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.313736
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3381554    -3.2749380    -2.1046279    -2.1046279    -2.1046279
    -2.0424573    -2.0424573    -2.0424573    -0.4506487    -0.2930623
    -0.2930623    -0.2030093    -0.2030093    -0.2030093    -0.1356374
    -0.1356374    -0.0983230    -0.0983230    -0.0983230     0.2348010
     0.2348010     0.2348010     0.4431459     0.4431459     0.6068882
     1.0293488     1.0293488     1.0363738     1.0363738     1.0363738
     1.0948294     1.0948294     1.0948294     1.7707973     1.7707973
     1.7707973     1.8700829     2.2568201
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3381541    -3.2749393    -2.1046266    -2.1046266    -2.1046266
    -2.0424586    -2.0424586    -2.0424586    -0.4506487    -0.2930620
    -0.2930620    -0.2030087    -0.2030087    -0.2030087    -0.1356377
    -0.1356377    -0.0983235    -0.0983235    -0.0983235     0.2348010
     0.2348010     0.2348010     0.4431459     0.4431459     0.6068883
     1.0293488     1.0293488     1.0363739     1.0363739     1.0363739
     1.0948294     1.0948294     1.0948294     1.7707972     1.7707972
     1.7707972     1.8700829     2.2568201
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3381554,  ebmax=   2.9140241
 EFRANG: e1=  -0.1586777,  e2=  -0.1202417
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1371469    -0.1371535  -0.1367692   0.38436D-03    163.665891
    -0.1371469    -0.1371497  -0.1371459   0.38436D-05    163.752334
    -0.1371469    -0.1371469  -0.1371469   0.38436D-07    163.750308
    -0.1371469    -0.1371469  -0.1371469   0.38436D-09    163.750561
 BANDWT: Density of states at E_f:   N(E_f) =  163.750561 states/Ha
 TETWTS: Fermi energy: -0.137147; 32.000000 electrons
         Band energy:   -41.699791056732, including Bloechl correction:-0.000943
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.02 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01157    6.03906    0.40054    0.00033    6.12863    0.01837    0.15471    14.75322
N_gros Fe   1    2.00088    6.00029    0.74491   -0.00408    6.54284    0.11879    0.59640    16.00003    0.00003

S_net  Fe   1   -0.00032   -0.00403    0.03257    0.00003    1.64808   -0.00529    0.01918     1.69023
S_gros Fe   1    0.00005   -0.00177    0.03363   -0.00078    1.58727   -0.02290    0.04473     1.64024

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01157    6.03906    0.40053    0.00033    6.12858    0.01837    0.15471    14.75316
N_gros Fe   2    2.00088    6.00029    0.74491   -0.00408    6.54278    0.11879    0.59640    15.99997   -0.00003

S_net  Fe   2    0.00032    0.00403   -0.03257   -0.00003   -1.64810    0.00529   -0.01918    -1.69026
S_gros Fe   2   -0.00005    0.00177   -0.03363    0.00078   -1.58730    0.02290   -0.04473    -1.64026


total net   electron number:                                                                  29.50639
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00002
total gross spin  :                                                                          -0.00003

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.82496410   12.17506567   26.00002977   26.00000000    0.00002977
  2  Fe   12.17502291   13.82494695   25.99996986   26.00000000   -0.00003014
------------------------------------------------------------------------------
sum  :    25.99998701   26.00001263   51.99999964   52.00000000   -0.00000036
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0000256    25.9999870     26.0000126
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.6498984   |     26.00   |
|   Fe    |   2    | -1.6499240   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.85314855
EBand:    -1493.55293960
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132701947052        2574.47009982      -5008.32549807       -107.27730369
this is the total energy without -T S

free energy E-T S:     -2541.132701947052

corrected energy (E+E-T S)/2:     -2541.132701947052

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13052183
estack     :       -2541.13216440
estack     :       -2541.13261945
estack     :       -2541.13278137
estack     :       -2541.13270195
eav  ,deav :       -2541.13215780            0.00037813

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  8  dimension  3  last deviation u=  0.65E-02
SCF:               interpolated  new deviation  u=  0.42E-02  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.79985718   12.20016729   26.00002447   26.00000000    0.00002447
  2  Fe   12.20013211   13.79984306   25.99997517   26.00000000   -0.00002483
------------------------------------------------------------------------------
sum  :    25.99998929   26.00001034   51.99999963   52.00000000   -0.00000037
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0000211    25.9999893     26.0000103
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5996899   |     26.00   |
|   Fe    |   2    | -1.5997109   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19800081
calc_nv_erg: onsit exc0   :                  -106.47785008
calc_nv_erg: onsit envxc0 :                  -140.94948611
calc_nv_erg: onsit e0     :                 -1962.65166674
calc_nv_erg: offsite      :                    -0.26488323
calc_nv_erg: n*vc-11      :                 -1962.91654997
calc_nv_erg: n*vat        :                   -17.62518347
calc_nv_erg: offsit exc0  :                   -12.25065732
calc_nv_erg: offsit envxc0:                   -15.91458422
calc_nv_erg: n*excat      :                  -118.72850739
calc_nv_erg: n*vxcat      :                  -156.86407034
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26553438
molpottogrid: EXC(at)            :                   118.72834649
molpottogrid: EXC                :                  -107.26569529
molpottogrid: n*VXC(n)           :                  -141.98364101
molpottogrid: n*VXC(at)          :                   156.86386122
molpottogrid: ENVXC              :                  -141.98385012
molpottogrid: Int(n*v)           :                    21.90629121
molpottogrid: Int(n*VCoulomb)    :                    -0.04995488
molpottogrid: Int(Z*VCoulomb)    :                     0.06365771
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.356269
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.292612
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3353702    -3.2755592    -2.1017905    -2.1017905    -2.1017905
    -2.0429287    -2.0429287    -2.0429287    -0.4482104    -0.2908862
    -0.2908862    -0.2006652    -0.2006652    -0.2006652    -0.1346444
    -0.1346444    -0.0976747    -0.0976747    -0.0976747     0.2371270
     0.2371270     0.2371270     0.4448400     0.4448400     0.6090624
     1.0312777     1.0312777     1.0382980     1.0382980     1.0382980
     1.0968392     1.0968392     1.0968392     1.7726263     1.7726263
     1.7726263     1.8722783     2.2589815
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3353983    -3.2755319    -2.1018173    -2.1018173    -2.1018173
    -2.0429028    -2.0429028    -2.0429028    -0.4482107    -0.2908928
    -0.2908928    -0.2006762    -0.2006762    -0.2006762    -0.1346394
    -0.1346394    -0.0976647    -0.0976647    -0.0976647     0.2371266
     0.2371266     0.2371266     0.4448402     0.4448402     0.6090621
     1.0312781     1.0312781     1.0382975     1.0382975     1.0382975
     1.0968392     1.0968392     1.0968392     1.7726265     1.7726265
     1.7726265     1.8722776     2.2589819
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3353983,  ebmax=   2.9156887
 EFRANG: e1=  -0.1584893,  e2=  -0.1178713
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1361423    -0.1361494  -0.1357432   0.40618D-03    169.369640
    -0.1361424    -0.1361453  -0.1361413   0.40618D-05    169.971707
    -0.1361424    -0.1361424  -0.1361423   0.40618D-07    169.972533
    -0.1361424    -0.1361424  -0.1361424   0.40618D-09    169.972591
 BANDWT: Density of states at E_f:   N(E_f) =  169.972591 states/Ha
 TETWTS: Fermi energy: -0.136142; 32.000000 electrons
         Band energy:   -41.648679489537, including Bloechl correction:-0.000954
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.02 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01167    6.03824    0.39828    0.00033    6.13215    0.01790    0.15377    14.75234
N_gros Fe   1    2.00094    5.99999    0.74251   -0.00411    6.54932    0.11707    0.59367    15.99938   -0.00062

S_net  Fe   1   -0.00027   -0.00385    0.02972    0.00003    1.57752   -0.00508    0.01788     1.61595
S_gros Fe   1    0.00006   -0.00172    0.03058   -0.00073    1.51984   -0.02200    0.04188     1.56791

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01167    6.03824    0.39831    0.00033    6.13338    0.01789    0.15379    14.75360
N_gros Fe   2    2.00094    5.99998    0.74254   -0.00411    6.55052    0.11705    0.59370    16.00062    0.00062

S_net  Fe   2    0.00027    0.00385   -0.02973   -0.00003   -1.57702    0.00508   -0.01788    -1.61547
S_gros Fe   2   -0.00006    0.00172   -0.03059    0.00073   -1.51933    0.02200   -0.04188    -1.56741


total net   electron number:                                                                  29.50594
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00049
total gross spin  :                                                                           0.00050

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.78830492   12.21106617   25.99937109   26.00000000   -0.00062891
  2  Fe   12.21194526   13.78868328   26.00062853   26.00000000    0.00062853
------------------------------------------------------------------------------
sum  :    26.00025018   25.99974945   51.99999963   52.00000000   -0.00000037
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0005007    26.0002502     25.9997494
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5772388   |     26.00   |
|   Fe    |   2    | -1.5767380   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.87620319
EBand:    -1493.52488268
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132801462472        2574.39201040      -5008.25911657       -107.26569529
this is the total energy without -T S

free energy E-T S:     -2541.132801462472

corrected energy (E+E-T S)/2:     -2541.132801462472

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13216440
estack     :       -2541.13261945
estack     :       -2541.13278137
estack     :       -2541.13270195
estack     :       -2541.13280146
eav  ,deav :       -2541.13261373            0.00010451

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  9  dimension  4  last deviation u=  0.37E-02
SCF:               interpolated  new deviation  u=  0.28E-02  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74622063   12.25287805   25.99909867   26.00000000   -0.00090133
  2  Fe   12.25413787   13.74676307   26.00090094   26.00000000    0.00090094
------------------------------------------------------------------------------
sum  :    26.00035850   25.99964111   51.99999961   52.00000000   -0.00000039
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0007174    26.0003585     25.9996411
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4933426   |     26.00   |
|   Fe    |   2    | -1.4926252   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.21861120
calc_nv_erg: onsit exc0   :                  -106.47672457
calc_nv_erg: onsit envxc0 :                  -140.94802726
calc_nv_erg: onsit e0     :                 -1962.68232175
calc_nv_erg: offsite      :                    -0.26627735
calc_nv_erg: n*vc-11      :                 -1962.94859910
calc_nv_erg: n*vat        :                   -17.62880359
calc_nv_erg: offsit exc0  :                   -12.25209678
calc_nv_erg: offsit envxc0:                   -15.91646220
calc_nv_erg: n*excat      :                  -118.72882135
calc_nv_erg: n*vxcat      :                  -156.86448947
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26092391
molpottogrid: EXC(at)            :                   118.72865931
molpottogrid: EXC                :                  -107.26108595
molpottogrid: n*VXC(n)           :                  -141.97732458
molpottogrid: n*VXC(at)          :                   156.86427888
molpottogrid: ENVXC              :                  -141.97753517
molpottogrid: Int(n*v)           :                    21.87126685
molpottogrid: Int(n*VCoulomb)    :                    -0.05069057
molpottogrid: Int(Z*VCoulomb)    :                     0.06464591
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.348313
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.283667
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3352181    -3.2779326    -2.1016781    -2.1016781    -2.1016781
    -2.0452518    -2.0452518    -2.0452518    -0.4490142    -0.2916103
    -0.2916103    -0.2011568    -0.2011568    -0.2011568    -0.1360318
    -0.1360318    -0.0992442    -0.0992442    -0.0992442     0.2363068
     0.2363068     0.2363068     0.4438844     0.4438844     0.6081827
     1.0303979     1.0303979     1.0374536     1.0374536     1.0374536
     1.0959291     1.0959291     1.0959291     1.7717369     1.7717369
     1.7717369     1.8713601     2.2580562
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3341874    -3.2789355    -2.1007008    -2.1007008    -2.1007008
    -2.0462009    -2.0462009    -2.0462009    -0.4490038    -0.2913785
    -0.2913785    -0.2007753    -0.2007753    -0.2007753    -0.1362056
    -0.1362056    -0.0995900    -0.0995900    -0.0995900     0.2363206
     0.2363206     0.2363206     0.4438754     0.4438754     0.6081909
     1.0303846     1.0303846     1.0374680     1.0374680     1.0374680
     1.0959290     1.0959290     1.0959290     1.7717301     1.7717301
     1.7717301     1.8713864     2.2580400
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3352181,  ebmax=   2.9145310
 EFRANG: e1=  -0.1605504,  e2=  -0.1186666
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1376263    -0.1379332  -0.1375143   0.41884D-03    173.416486
    -0.1376261    -0.1376274  -0.1376232   0.41884D-05    173.651843
    -0.1376261    -0.1376261  -0.1376260   0.41884D-07    173.649348
    -0.1376261    -0.1376261  -0.1376261   0.41884D-09    173.649475
 BANDWT: Density of states at E_f:   N(E_f) =  173.649475 states/Ha
 TETWTS: Fermi energy: -0.137626; 32.000000 electrons
         Band energy:   -41.677446818685, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.02 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01165    6.03809    0.39707    0.00033    6.15622    0.01777    0.15352    14.77464
N_gros Fe   1    2.00093    5.99994    0.74131   -0.00415    6.57573    0.11625    0.59303    16.02304    0.02304

S_net  Fe   1   -0.00025   -0.00361    0.02735    0.00003    1.49370   -0.00485    0.01667     1.52905
S_gros Fe   1    0.00006   -0.00162    0.02805   -0.00068    1.43852   -0.02094    0.03911     1.48248

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01164    6.03831    0.39598    0.00033    6.11070    0.01794    0.15300    14.72789
N_gros Fe   2    2.00092    6.00004    0.74015   -0.00412    6.53106    0.11706    0.59186    15.97696   -0.02304

S_net  Fe   2    0.00025    0.00357   -0.02681   -0.00003   -1.51056    0.00482   -0.01671    -1.54546
S_gros Fe   2   -0.00006    0.00162   -0.02750    0.00068   -1.45589    0.02102   -0.03936    -1.49948


total net   electron number:                                                                  29.50254
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.01642
total gross spin  :                                                                          -0.01699

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.14 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75728649   12.26599363   26.02328012   26.00000000    0.02328012
  2  Fe   12.23421625   13.74250325   25.97671950   26.00000000   -0.02328050
------------------------------------------------------------------------------
sum  :    25.99150274   26.00849688   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0169941    25.9915027     26.0084969
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4912929   |     26.00   |
|   Fe    |   2    | -1.5082870   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.88749851
EBand:    -1493.56494533
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132840315643        2574.41120260      -5008.28295697       -107.26108595
this is the total energy without -T S

free energy E-T S:     -2541.132840315643

corrected energy (E+E-T S)/2:     -2541.132840315643

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13261945
estack     :       -2541.13278137
estack     :       -2541.13270195
estack     :       -2541.13280146
estack     :       -2541.13284032
eav  ,deav :       -2541.13274891            0.00003529

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
SCF: 
SCF: iteration 10  dimension  5  last deviation u=  0.40E-02
SCF:               interpolated  new deviation  u=  0.23E-02  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74457585   12.25770864   26.00228449   26.00000000    0.00228449
  2  Fe   12.25461912   13.74309600   25.99771512   26.00000000   -0.00228488
------------------------------------------------------------------------------
sum  :    25.99919497   26.00080464   51.99999961   52.00000000   -0.00000039
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0016097    25.9991950     26.0008046
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4868672   |     26.00   |
|   Fe    |   2    | -1.4884769   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.21904426
calc_nv_erg: onsit exc0   :                  -106.47619781
calc_nv_erg: onsit envxc0 :                  -140.94734300
calc_nv_erg: onsit e0     :                 -1962.69121168
calc_nv_erg: offsite      :                    -0.26715034
calc_nv_erg: n*vc-11      :                 -1962.95836202
calc_nv_erg: n*vat        :                   -17.63076477
calc_nv_erg: offsit exc0  :                   -12.25279205
calc_nv_erg: offsit envxc0:                   -15.91737002
calc_nv_erg: n*excat      :                  -118.72898985
calc_nv_erg: n*vxcat      :                  -156.86471302
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26081121
molpottogrid: EXC(at)            :                   118.72882729
molpottogrid: EXC                :                  -107.26097377
molpottogrid: n*VXC(n)           :                  -141.97716714
molpottogrid: n*VXC(at)          :                   156.86450175
molpottogrid: ENVXC              :                  -141.97737841
molpottogrid: Int(n*v)           :                    21.85383392
molpottogrid: Int(n*VCoulomb)    :                    -0.05091958
molpottogrid: Int(Z*VCoulomb)    :                     0.06494865
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.340824
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.275875
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3336955    -3.2802229    -2.1002601    -2.1002601    -2.1002601
    -2.0474415    -2.0474415    -2.0474415    -0.4493766    -0.2915828
    -0.2915828    -0.2008634    -0.2008634    -0.2008634    -0.1367634
    -0.1367634    -0.1002931    -0.1002931    -0.1002931     0.2359484
     0.2359484     0.2359484     0.4434839     0.4434839     0.6078156
     1.0300042     1.0300042     1.0370995     1.0370995     1.0370995
     1.0955454     1.0955454     1.0955454     1.7713471     1.7713471
     1.7713471     1.8710020     2.2576344
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3363138    -3.2776678    -2.1027420    -2.1027420    -2.1027420
    -2.0450235    -2.0450235    -2.0450235    -0.4494016    -0.2921685
    -0.2921685    -0.2018275    -0.2018275    -0.2018275    -0.1363190
    -0.1363190    -0.0994127    -0.0994127    -0.0994127     0.2359149
     0.2359149     0.2359149     0.4435086     0.4435086     0.6077966
     1.0300395     1.0300395     1.0370650     1.0370650     1.0370650
     1.0955477     1.0955477     1.0955477     1.7713665     1.7713665
     1.7713665     1.8709373     2.2576770
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3363138,  ebmax=   2.9142330
 EFRANG: e1=  -0.1605922,  e2=  -0.1190381
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1380491    -0.1381530  -0.1377375   0.41554D-03    173.137508
    -0.1380491    -0.1380491  -0.1380450   0.41554D-05    173.103775
    -0.1380491    -0.1380491  -0.1380491   0.41554D-07    173.106192
    -0.1380491    -0.1380491  -0.1380491   0.41554D-09    173.106221
 BANDWT: Density of states at E_f:   N(E_f) =  173.106221 states/Ha
 TETWTS: Fermi energy: -0.138049; 32.000000 electrons
         Band energy:   -41.690194167281, including Bloechl correction:-0.000960
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01162    6.03850    0.39502    0.00033    6.07566    0.01806    0.15256    14.69175
N_gros Fe   1    2.00091    6.00013    0.73912   -0.00411    6.49676    0.11766    0.59086    15.94133   -0.05867

S_net  Fe   1   -0.00025   -0.00353    0.02629    0.00003    1.51935   -0.00477    0.01668     1.55380
S_gros Fe   1    0.00005   -0.00160    0.02696   -0.00068    1.46522   -0.02099    0.03943     1.50839

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01166    6.03793    0.39780    0.00033    6.19161    0.01763    0.15387    14.81083
N_gros Fe   2    2.00093    5.99988    0.74209   -0.00417    6.61053    0.11559    0.59381    16.05867    0.05867

S_net  Fe   2    0.00025    0.00361   -0.02769   -0.00003   -1.47644    0.00485   -0.01660    -1.51205
S_gros Fe   2   -0.00005    0.00161   -0.02839    0.00067   -1.42100    0.02078   -0.03882    -1.46521


total net   electron number:                                                                  29.50258
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.04175
total gross spin  :                                                                           0.04318

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.72893013   12.21178132   25.94071145   26.00000000   -0.05928855
  2  Fe   12.29265901   13.76662916   26.05928817   26.00000000    0.05928817
------------------------------------------------------------------------------
sum  :    26.02158914   25.97841048   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0431787    26.0215891     25.9784105
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5171488   |     26.00   |
|   Fe    |   2    | -1.4739702   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.89254203
EBand:    -1493.58273620
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132891343602        2574.41323891      -5008.28515648       -107.26097377
this is the total energy without -T S

free energy E-T S:     -2541.132891343602

corrected energy (E+E-T S)/2:     -2541.132891343602

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13278137
estack     :       -2541.13270195
estack     :       -2541.13280146
estack     :       -2541.13284032
estack     :       -2541.13289134
eav  ,deav :       -2541.13280329            0.00002820

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
SCF: 
SCF: iteration 11  dimension  1  last deviation u=  0.97E-02
SCF:               interpolated  new deviation  u=  0.86E-03  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74516182   12.25481242   25.99997423   26.00000000   -0.00002577
  2  Fe   12.25485896   13.74516642   26.00002538   26.00000000    0.00002538
------------------------------------------------------------------------------
sum  :    26.00002077   25.99997884   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000419    26.0000208     25.9999788
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4903494   |     26.00   |
|   Fe    |   2    | -1.4903075   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -4072.20507211
calc_nv_erg: onsit exc0   :                  -106.47474789
calc_nv_erg: onsit envxc0 :                  -140.94544176
calc_nv_erg: onsit e0     :                 -1962.70433669
calc_nv_erg: offsite      :                    -0.26844988
calc_nv_erg: n*vc-11      :                 -1962.97278657
calc_nv_erg: n*vat        :                   -17.63373315
calc_nv_erg: offsit exc0  :                   -12.25385228
calc_nv_erg: offsit envxc0:                   -15.91875418
calc_nv_erg: n*excat      :                  -118.72860017
calc_nv_erg: n*vxcat      :                  -156.86419595
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26016694
molpottogrid: EXC(at)            :                   118.72843688
molpottogrid: EXC                :                  -107.26033023
molpottogrid: n*VXC(n)           :                  -141.97631938
molpottogrid: n*VXC(at)          :                   156.86398372
molpottogrid: ENVXC              :                  -141.97653160
molpottogrid: Int(n*v)           :                    21.81427710
molpottogrid: Int(n*VCoulomb)    :                    -0.05119490
molpottogrid: Int(Z*VCoulomb)    :                     0.06530972
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.316039
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.250730
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3358008    -3.2797066    -2.1022921    -2.1022921    -2.1022921
    -2.0469837    -2.0469837    -2.0469837    -0.4499550    -0.2925466
    -0.2925466    -0.2020818    -0.2020818    -0.2020818    -0.1372668
    -0.1372668    -0.1005987    -0.1005987    -0.1005987     0.2353450
     0.2353450     0.2353450     0.4428489     0.4428489     0.6072189
     1.0294352     1.0294352     1.0364479     1.0364479     1.0364479
     1.0949374     1.0949374     1.0949374     1.7707302     1.7707302
     1.7707302     1.8703224     2.2570477
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3357709    -3.2797346    -2.1022638    -2.1022638    -2.1022638
    -2.0470102    -2.0470102    -2.0470102    -0.4499548    -0.2925404
    -0.2925404    -0.2020700    -0.2020700    -0.2020700    -0.1372721
    -0.1372721    -0.1006075    -0.1006075    -0.1006075     0.2353455
     0.2353455     0.2353455     0.4428483     0.4428483     0.6072191
     1.0294344     1.0294344     1.0364488     1.0364488     1.0364488
     1.0949375     1.0949375     1.0949375     1.7707304     1.7707304
     1.7707304     1.8703233     2.2570473
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3358008,  ebmax=   2.9134017
 EFRANG: e1=  -0.1620817,  e2=  -0.1196220
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387753    -0.1391534  -0.1387288   0.42460D-03    173.587339
    -0.1387752    -0.1387755  -0.1387713   0.42460D-05    173.944610
    -0.1387752    -0.1387752  -0.1387752   0.42460D-07    173.941363
    -0.1387752    -0.1387752  -0.1387752   0.42460D-09    173.941443
 BANDWT: Density of states at E_f:   N(E_f) =  173.941443 states/Ha
 TETWTS: Fermi energy: -0.138775; 32.000000 electrons
         Band energy:   -41.713545417973, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03814    0.39624    0.00033    6.13523    0.01778    0.15308    14.75244
N_gros Fe   1    2.00092    5.99998    0.74041   -0.00415    6.55517    0.11639    0.59193    16.00065    0.00065

S_net  Fe   1   -0.00025   -0.00355    0.02710    0.00003    1.49915   -0.00479    0.01669     1.53437
S_gros Fe   1    0.00005   -0.00159    0.02780   -0.00068    1.44426   -0.02079    0.03922     1.48825

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03815    0.39621    0.00033    6.13394    0.01779    0.15307    14.75112
N_gros Fe   2    2.00092    5.99998    0.74038   -0.00415    6.55390    0.11641    0.59190    15.99935   -0.00065

S_net  Fe   2    0.00025    0.00355   -0.02708   -0.00003   -1.49960    0.00478   -0.01669    -1.53481
S_gros Fe   2   -0.00005    0.00159   -0.02778    0.00068   -1.44473    0.02080   -0.03922    -1.48871


total net   electron number:                                                                  29.50356
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00044
total gross spin  :                                                                          -0.00046

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74881988   12.25183864   26.00065852   26.00000000    0.00065852
  2  Fe   12.25095038   13.74839072   25.99934111   26.00000000   -0.00065889
------------------------------------------------------------------------------
sum  :    25.99977026   26.00022936   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0004591    25.9997703     26.0002294
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4969812   |     26.00   |
|   Fe    |   2    | -1.4974403   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90877110
EBand:    -1493.62231652
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132829707972        2574.40221164      -5008.27471111       -107.26033023
this is the total energy without -T S

free energy E-T S:     -2541.132829707972

corrected energy (E+E-T S)/2:     -2541.132829707972

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13270195
estack     :       -2541.13280146
estack     :       -2541.13284032
estack     :       -2541.13289134
estack     :       -2541.13282971
eav  ,deav :       -2541.13281296            0.00002802

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 12  dimension  2  last deviation u=  0.58E-03
SCF:               interpolated  new deviation  u=  0.56E-03  step p= 0.326
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74831838   12.25186370   26.00018208   26.00000000    0.00018208
  2  Fe   12.25162607   13.74819147   25.99981754   26.00000000   -0.00018246
------------------------------------------------------------------------------
sum  :    25.99994445   26.00005517   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0001107    25.9999444     26.0000552
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4964547   |     26.00   |
|   Fe    |   2    | -1.4965654   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.20799621
calc_nv_erg: onsit exc0   :                  -106.47526274
calc_nv_erg: onsit envxc0 :                  -140.94612216
calc_nv_erg: onsit e0     :                 -1962.69946695
calc_nv_erg: offsite      :                    -0.26853831
calc_nv_erg: n*vc-11      :                 -1962.96800526
calc_nv_erg: n*vat        :                   -17.63373020
calc_nv_erg: offsit exc0  :                   -12.25379884
calc_nv_erg: offsit envxc0:                   -15.91868503
calc_nv_erg: n*excat      :                  -118.72906158
calc_nv_erg: n*vxcat      :                  -156.86480719
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26107089
molpottogrid: EXC(at)            :                   118.72889825
molpottogrid: EXC                :                  -107.26123422
molpottogrid: n*VXC(n)           :                  -141.97752698
molpottogrid: n*VXC(at)          :                   156.86459492
molpottogrid: ENVXC              :                  -141.97773925
molpottogrid: Int(n*v)           :                    21.82557573
molpottogrid: Int(n*VCoulomb)    :                    -0.05118364
molpottogrid: Int(Z*VCoulomb)    :                     0.06529669
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.323135
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.257838
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3355487    -3.2795268    -2.1020551    -2.1020551    -2.1020551
    -2.0468103    -2.0468103    -2.0468103    -0.4499370    -0.2924228
    -0.2924228    -0.2019158    -0.2019158    -0.2019158    -0.1370962
    -0.1370962    -0.1004234    -0.1004234    -0.1004234     0.2353821
     0.2353821     0.2353821     0.4429513     0.4429513     0.6072704
     1.0294952     1.0294952     1.0365346     1.0365346     1.0365346
     1.0950091     1.0950091     1.0950091     1.7708183     1.7708183
     1.7708183     1.8703953     2.2570988
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3357573    -3.2793223    -2.1022529    -2.1022529    -2.1022529
    -2.0466167    -2.0466167    -2.0466167    -0.4499391    -0.2924699
    -0.2924699    -0.2019924    -0.2019924    -0.2019924    -0.1370608
    -0.1370608    -0.1003520    -0.1003520    -0.1003520     0.2353794
     0.2353794     0.2353794     0.4429531     0.4429531     0.6072689
     1.0294978     1.0294978     1.0365322     1.0365322     1.0365322
     1.0950093     1.0950093     1.0950093     1.7708202     1.7708202
     1.7708202     1.8703902     2.2571023
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3357573,  ebmax=   2.9135218
 EFRANG: e1=  -0.1617951,  e2=  -0.1195973
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1385893    -0.1390082  -0.1385863   0.42198D-03    173.359547
    -0.1385893    -0.1385905  -0.1385863   0.42198D-05    173.825718
    -0.1385893    -0.1385893  -0.1385893   0.42198D-07    173.824049
    -0.1385893    -0.1385893  -0.1385893   0.42198D-09    173.823861
 BANDWT: Density of states at E_f:   N(E_f) =  173.823861 states/Ha
 TETWTS: Fermi energy: -0.138589; 32.000000 electrons
         Band energy:   -41.708445999095, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03825    0.39632    0.00033    6.12919    0.01786    0.15314    14.74673
N_gros Fe   1    2.00092    6.00002    0.74051   -0.00414    6.54912    0.11670    0.59216    15.99529   -0.00471

S_net  Fe   1   -0.00026   -0.00355    0.02720    0.00003    1.50463   -0.00479    0.01677     1.54003
S_gros Fe   1    0.00005   -0.00159    0.02791   -0.00068    1.44963   -0.02085    0.03943     1.49389

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03821    0.39655    0.00033    6.13851    0.01783    0.15325    14.75630
N_gros Fe   2    2.00092    6.00000    0.74075   -0.00414    6.55826    0.11654    0.59239    16.00471    0.00471

S_net  Fe   2    0.00026    0.00356   -0.02732   -0.00003   -1.50113    0.00480   -0.01677    -1.53663
S_gros Fe   2   -0.00005    0.00160   -0.02802    0.00068   -1.44603    0.02083   -0.03938    -1.49038


total net   electron number:                                                                  29.50304
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00340
total gross spin  :                                                                           0.00351

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.02 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74893344   12.24630333   25.99523677   26.00000000   -0.00476323
  2  Fe   12.25282123   13.75194162   26.00476285   26.00000000    0.00476285
------------------------------------------------------------------------------
sum  :    26.00175467   25.99824495   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0035097    26.0017547     25.9982450
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5026301   |     26.00   |
|   Fe    |   2    | -1.4991204   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90227477
EBand:    -1493.61072077
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132831028511        2574.40542991      -5008.27702672       -107.26123422
this is the total energy without -T S

free energy E-T S:     -2541.132831028511

corrected energy (E+E-T S)/2:     -2541.132831028511

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13280146
estack     :       -2541.13284032
estack     :       -2541.13289134
estack     :       -2541.13282971
estack     :       -2541.13283103
eav  ,deav :       -2541.13283877            0.00001312

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
SCF: 
SCF: iteration 13  dimension  3  last deviation u=  0.85E-03
SCF:               interpolated  new deviation  u=  0.50E-03  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.74849951   12.25118784   25.99968736   26.00000000   -0.00031264
  2  Fe   12.25162607   13.74868619   26.00031226   26.00000000    0.00031226
------------------------------------------------------------------------------
sum  :    26.00012559   25.99987403   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0002516    26.0001256     25.9998740
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4973117   |     26.00   |
|   Fe    |   2    | -1.4970601   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -4072.20682263
calc_nv_erg: onsit exc0   :                  -106.47522132
calc_nv_erg: onsit envxc0 :                  -140.94606840
calc_nv_erg: onsit e0     :                 -1962.69952328
calc_nv_erg: offsite      :                    -0.26865125
calc_nv_erg: n*vc-11      :                 -1962.96817454
calc_nv_erg: n*vat        :                   -17.63395273
calc_nv_erg: offsit exc0  :                   -12.25386931
calc_nv_erg: offsit envxc0:                   -15.91877713
calc_nv_erg: n*excat      :                  -118.72909062
calc_nv_erg: n*vxcat      :                  -156.86484553
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26111763
molpottogrid: EXC(at)            :                   118.72892723
molpottogrid: EXC                :                  -107.26128103
molpottogrid: n*VXC(n)           :                  -141.97758955
molpottogrid: n*VXC(at)          :                   156.86463318
molpottogrid: ENVXC              :                  -141.97780191
molpottogrid: Int(n*v)           :                    21.82418966
molpottogrid: Int(n*VCoulomb)    :                    -0.05120054
molpottogrid: Int(Z*VCoulomb)    :                     0.06532025
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.321985
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.256665
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3358604    -3.2792759    -2.1023538    -2.1023538    -2.1023538
    -2.0465745    -2.0465745    -2.0465745    -0.4499794    -0.2925203
    -0.2925203    -0.2020538    -0.2020538    -0.2020538    -0.1370764
    -0.1370764    -0.1003551    -0.1003551    -0.1003551     0.2353401
     0.2353401     0.2353401     0.4429198     0.4429198     0.6072322
     1.0294636     1.0294636     1.0364960     1.0364960     1.0364960
     1.0949745     1.0949745     1.0949745     1.7707865     1.7707865
     1.7707865     1.8703502     2.2570655
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3355023    -3.2796240    -2.1020143    -2.1020143    -2.1020143
    -2.0469039    -2.0469039    -2.0469039    -0.4499760    -0.2924402
    -0.2924402    -0.2019207    -0.2019207    -0.2019207    -0.1371372
    -0.1371372    -0.1004747    -0.1004747    -0.1004747     0.2353449
     0.2353449     0.2353449     0.4429164     0.4429164     0.6072349
     1.0294586     1.0294586     1.0365012     1.0365012     1.0365012
     1.0949744     1.0949744     1.0949744     1.7707843     1.7707843
     1.7707843     1.8703594     2.2570597
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3358604,  ebmax=   2.9134979
 EFRANG: e1=  -0.1617699,  e2=  -0.1196357
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1386181    -0.1390174  -0.1385961   0.42134D-03    173.392727
    -0.1386180    -0.1386214  -0.1386172   0.42134D-05    173.824292
    -0.1386180    -0.1386181  -0.1386180   0.42134D-07    173.826473
    -0.1386180    -0.1386180  -0.1386180   0.42134D-09    173.826547
 BANDWT: Density of states at E_f:   N(E_f) =  173.826547 states/Ha
 TETWTS: Fermi energy: -0.138618; 32.000000 electrons
         Band energy:   -41.709421359954, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03820    0.39664    0.00033    6.14169    0.01782    0.15330    14.75961
N_gros Fe   1    2.00092    6.00000    0.74085   -0.00414    6.56138    0.11649    0.59251    16.00800    0.00800

S_net  Fe   1   -0.00026   -0.00356    0.02738    0.00003    1.50017   -0.00480    0.01677     1.53573
S_gros Fe   1    0.00005   -0.00159    0.02809   -0.00068    1.44502   -0.02082    0.03937     1.48944

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03828    0.39627    0.00033    6.12588    0.01788    0.15312    14.74338
N_gros Fe   2    2.00091    6.00003    0.74045   -0.00413    6.54586    0.11677    0.59210    15.99200   -0.00800

S_net  Fe   2    0.00026    0.00355   -0.02720   -0.00003   -1.50601    0.00479   -0.01679    -1.54144
S_gros Fe   2   -0.00005    0.00159   -0.02791    0.00068   -1.45104    0.02085   -0.03948    -1.49536


total net   electron number:                                                                  29.50299
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00570
total gross spin  :                                                                          -0.00592

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.02 sec
 
 
 CPU   : Net density: cpu time:           0.00 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75312721   12.25495588   26.00808309   26.00000000    0.00808309
  2  Fe   12.24391238   13.74800415   25.99191653   26.00000000   -0.00808347
------------------------------------------------------------------------------
sum  :    25.99703959   26.00296004   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0059204    25.9970396     26.0029600
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.4981713   |     26.00   |
|   Fe    |   2    | -1.5040918   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90267513
EBand:    -1493.61209649
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132831870298        2574.40448921      -5008.27604006       -107.26128103
this is the total energy without -T S

free energy E-T S:     -2541.132831870298

corrected energy (E+E-T S)/2:     -2541.132831870298

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13284032
estack     :       -2541.13289134
estack     :       -2541.13282971
estack     :       -2541.13283103
estack     :       -2541.13283187
eav  ,deav :       -2541.13284485            0.00001053

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
SCF: 
SCF: iteration 14  dimension  1  last deviation u=  0.14E-02
SCF:               interpolated  new deviation  u=  0.31E-03  step p= 0.399
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75012815   12.24988199   26.00001014   26.00000000    0.00001014
  2  Fe   12.24987672   13.75011276   25.99998948   26.00000000   -0.00001052
------------------------------------------------------------------------------
sum  :    26.00000487   25.99999475   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000101    26.0000049     25.9999947
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5002462   |     26.00   |
|   Fe    |   2    | -1.5002360   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -4072.19912000
calc_nv_erg: onsit exc0   :                  -106.47473292
calc_nv_erg: onsit envxc0 :                  -140.94542454
calc_nv_erg: onsit e0     :                 -1962.70172764
calc_nv_erg: offsite      :                    -0.26887439
calc_nv_erg: n*vc-11      :                 -1962.97060203
calc_nv_erg: n*vat        :                   -17.63448192
calc_nv_erg: offsit exc0  :                   -12.25406142
calc_nv_erg: offsit envxc0:                   -15.91902786
calc_nv_erg: n*excat      :                  -118.72879433
calc_nv_erg: n*vxcat      :                  -156.86445240
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26077700
molpottogrid: EXC(at)            :                   118.72863083
molpottogrid: EXC                :                  -107.26094050
molpottogrid: n*VXC(n)           :                  -141.97714299
molpottogrid: n*VXC(at)          :                   156.86423991
molpottogrid: ENVXC              :                  -141.97735548
molpottogrid: Int(n*v)           :                    21.81256234
molpottogrid: Int(n*VCoulomb)    :                    -0.05122319
molpottogrid: Int(Z*VCoulomb)    :                     0.06535196
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312789
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.247438
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3359064    -3.2796200    -2.1024039    -2.1024039    -2.1024039
    -2.0469040    -2.0469040    -2.0469040    -0.4500758    -0.2926314
    -0.2926314    -0.2021707    -0.2021707    -0.2021707    -0.1372717
    -0.1372717    -0.1005837    -0.1005837    -0.1005837     0.2352347
     0.2352347     0.2352347     0.4427773     0.4427773     0.6071243
     1.0293452     1.0293452     1.0363637     1.0363637     1.0363637
     1.0948544     1.0948544     1.0948544     1.7706532     1.7706532
     1.7706532     1.8702258     2.2569479
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3359181    -3.2796076    -2.1024149    -2.1024149    -2.1024149
    -2.0468921    -2.0468921    -2.0468921    -0.4500761    -0.2926346
    -0.2926346    -0.2021742    -0.2021742    -0.2021742    -0.1372700
    -0.1372700    -0.1005785    -0.1005785    -0.1005785     0.2352345
     0.2352345     0.2352345     0.4427770     0.4427770     0.6071241
     1.0293449     1.0293449     1.0363640     1.0363640     1.0363640
     1.0948545     1.0948545     1.0948545     1.7706537     1.7706537
     1.7706537     1.8702256     2.2569480
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3359181,  ebmax=   2.9133445
 EFRANG: e1=  -0.1620244,  e2=  -0.1197394
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387795    -0.1391905  -0.1387677   0.42285D-03    173.369197
    -0.1387795    -0.1387804  -0.1387761   0.42285D-05    173.827841
    -0.1387795    -0.1387795  -0.1387794   0.42285D-07    173.825738
    -0.1387795    -0.1387795  -0.1387795   0.42285D-09    173.825968
 BANDWT: Density of states at E_f:   N(E_f) =  173.825968 states/Ha
 TETWTS: Fermi energy: -0.138779; 32.000000 electrons
         Band energy:   -41.715044938006, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03819    0.39640    0.00033    6.13397    0.01782    0.15315    14.75148
N_gros Fe   1    2.00092    6.00000    0.74058   -0.00414    6.55372    0.11652    0.59212    15.99972   -0.00028

S_net  Fe   1   -0.00026   -0.00355    0.02736    0.00003    1.50502   -0.00479    0.01682     1.54063
S_gros Fe   1    0.00005   -0.00159    0.02808   -0.00068    1.44989   -0.02082    0.03951     1.49444

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03819    0.39641    0.00033    6.13452    0.01781    0.15316    14.75206
N_gros Fe   2    2.00092    6.00000    0.74059   -0.00414    6.55427    0.11652    0.59214    16.00028    0.00028

S_net  Fe   2    0.00026    0.00355   -0.02737   -0.00003   -1.50479    0.00479   -0.01682    -1.54041
S_gros Fe   2   -0.00005    0.00159   -0.02809    0.00068   -1.44966    0.02082   -0.03951    -1.49421


total net   electron number:                                                                  29.50354
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00022
total gross spin  :                                                                           0.00023

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75144516   12.24826971   25.99971486   26.00000000   -0.00028514
  2  Fe   12.24866778   13.75161698   26.00028476   26.00000000    0.00028476
------------------------------------------------------------------------------
sum  :    26.00011293   25.99988669   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0002262    26.0001129     25.9998867
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5031754   |     26.00   |
|   Fe    |   2    | -1.5029492   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90862200
EBand:    -1493.62366694
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830593916        2574.39737264      -5008.26926274       -107.26094050
this is the total energy without -T S

free energy E-T S:     -2541.132830593916

corrected energy (E+E-T S)/2:     -2541.132830593916

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13289134
estack     :       -2541.13282971
estack     :       -2541.13283103
estack     :       -2541.13283187
estack     :       -2541.13283059
eav  ,deav :       -2541.13284291            0.00001083

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 15  dimension  2  last deviation u=  0.25E-03
SCF:               interpolated  new deviation  u=  0.16E-03  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75269395   12.24701800   25.99971195   26.00000000   -0.00028805
  2  Fe   12.24741867   13.75286900   26.00028767   26.00000000    0.00028767
------------------------------------------------------------------------------
sum  :    26.00011262   25.99988701   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0002256    26.0001126     25.9998870
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5056759   |     26.00   |
|   Fe    |   2    | -1.5054503   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19750485
calc_nv_erg: onsit exc0   :                  -106.47477918
calc_nv_erg: onsit envxc0 :                  -140.94548761
calc_nv_erg: onsit e0     :                 -1962.70060012
calc_nv_erg: offsite      :                    -0.26912093
calc_nv_erg: n*vc-11      :                 -1962.96972105
calc_nv_erg: n*vat        :                   -17.63492172
calc_nv_erg: offsit exc0  :                   -12.25418667
calc_nv_erg: offsit envxc0:                   -15.91919176
calc_nv_erg: n*excat      :                  -118.72896585
calc_nv_erg: n*vxcat      :                  -156.86467937
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26119834
molpottogrid: EXC(at)            :                   118.72880223
molpottogrid: EXC                :                  -107.26136197
molpottogrid: n*VXC(n)           :                  -141.97770983
molpottogrid: n*VXC(at)          :                   156.86446671
molpottogrid: ENVXC              :                  -141.97792249
molpottogrid: Int(n*v)           :                    21.81252700
molpottogrid: Int(n*VCoulomb)    :                    -0.05125065
molpottogrid: Int(Z*VCoulomb)    :                     0.06539026
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312287
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246896
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.11 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.34 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3361375    -3.2793869    -2.1026299    -2.1026299    -2.1026299
    -2.0466851    -2.0466851    -2.0466851    -0.4501506    -0.2927189
    -0.2927189    -0.2022835    -0.2022835    -0.2022835    -0.1372395
    -0.1372395    -0.1005078    -0.1005078    -0.1005078     0.2351665
     0.2351665     0.2351665     0.4427402     0.4427402     0.6070662
     1.0292957     1.0292957     1.0363148     1.0363148     1.0363148
     1.0948061     1.0948061     1.0948061     1.7706120     1.7706120
     1.7706120     1.8701652     2.2568919
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3358076    -3.2797076    -2.1023171    -2.1023171    -2.1023171
    -2.0469885    -2.0469885    -2.0469885    -0.4501475    -0.2926451
    -0.2926451    -0.2021604    -0.2021604    -0.2021604    -0.1372960
    -0.1372960    -0.1006184    -0.1006184    -0.1006184     0.2351708
     0.2351708     0.2351708     0.4427369     0.4427369     0.6070685
     1.0292908     1.0292908     1.0363196     1.0363196     1.0363196
     1.0948058     1.0948058     1.0948058     1.7706099     1.7706099
     1.7706099     1.8701736     2.2568865
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3361375,  ebmax=   2.9133345
 EFRANG: e1=  -0.1618753,  e2=  -0.1198084
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387780    -0.1391592  -0.1387385   0.42067D-03    173.339875
    -0.1387779    -0.1387806  -0.1387764   0.42067D-05    173.760524
    -0.1387779    -0.1387779  -0.1387779   0.42067D-07    173.761546
    -0.1387779    -0.1387779  -0.1387779   0.42067D-09    173.761544
 BANDWT: Density of states at E_f:   N(E_f) =  173.761544 states/Ha
 TETWTS: Fermi energy: -0.138778; 32.000000 electrons
         Band energy:   -41.715724630279, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03819    0.39670    0.00033    6.14129    0.01781    0.15329    14.75924
N_gros Fe   1    2.00092    5.99999    0.74090   -0.00414    6.56079    0.11647    0.59247    16.00740    0.00740

S_net  Fe   1   -0.00026   -0.00356    0.02761    0.00003    1.50518   -0.00480    0.01688     1.54109
S_gros Fe   1    0.00005   -0.00159    0.02834   -0.00068    1.44983   -0.02082    0.03962     1.49475

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03826    0.39635    0.00033    6.12666    0.01786    0.15312    14.74422
N_gros Fe   2    2.00091    6.00002    0.74052   -0.00413    6.54644    0.11673    0.59210    15.99260   -0.00740

S_net  Fe   2    0.00027    0.00355   -0.02744   -0.00003   -1.51064    0.00478   -0.01689    -1.54640
S_gros Fe   2   -0.00005    0.00159   -0.02816    0.00068   -1.45546    0.02085   -0.03970    -1.50025


total net   electron number:                                                                  29.50346
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00531
total gross spin  :                                                                          -0.00549

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75548301   12.25199156   26.00747457   26.00000000    0.00747457
  2  Fe   12.24177000   13.75075505   25.99252505   26.00000000   -0.00747495
------------------------------------------------------------------------------
sum  :    25.99725301   26.00274661   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0054936    25.9972530     26.0027466
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5034914   |     26.00   |
|   Fe    |   2    | -1.5089851   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90777670
EBand:    -1493.62350133
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132831845430        2574.39639824      -5008.26786812       -107.26136197
this is the total energy without -T S

free energy E-T S:     -2541.132831845430

corrected energy (E+E-T S)/2:     -2541.132831845430

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13282971
estack     :       -2541.13283103
estack     :       -2541.13283187
estack     :       -2541.13283059
estack     :       -2541.13283185
eav  ,deav :       -2541.13283101            0.00000036

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.71 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.71 sec
 
SCF: 
SCF: iteration 16  dimension  1  last deviation u=  0.12E-02
SCF:               interpolated  new deviation  u=  0.23E-03  step p= 0.081
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75040207   12.24960624   26.00000831   26.00000000    0.00000831
  2  Fe   12.24960329   13.75038802   25.99999131   26.00000000   -0.00000869
------------------------------------------------------------------------------
sum  :    26.00000536   25.99999426   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000111    26.0000054     25.9999943
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5007958   |     26.00   |
|   Fe    |   2    | -1.5007847   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19942233
calc_nv_erg: onsit exc0   :                  -106.47477577
calc_nv_erg: onsit envxc0 :                  -140.94548148
calc_nv_erg: onsit e0     :                 -1962.70140951
calc_nv_erg: offsite      :                    -0.26890812
calc_nv_erg: n*vc-11      :                 -1962.97031763
calc_nv_erg: n*vat        :                   -17.63453465
calc_nv_erg: offsit exc0  :                   -12.25407421
calc_nv_erg: offsit envxc0:                   -15.91904464
calc_nv_erg: n*excat      :                  -118.72884998
calc_nv_erg: n*vxcat      :                  -156.86452612
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26087280
molpottogrid: EXC(at)            :                   118.72868646
molpottogrid: EXC                :                  -107.26103632
molpottogrid: n*VXC(n)           :                  -141.97727075
molpottogrid: n*VXC(at)          :                   156.86431360
molpottogrid: ENVXC              :                  -141.97748326
molpottogrid: Int(n*v)           :                    21.81334803
molpottogrid: Int(n*VCoulomb)    :                    -0.05122839
molpottogrid: Int(Z*VCoulomb)    :                     0.06535911
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.313358
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.247999
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3359000    -3.2796005    -2.1023987    -2.1023987    -2.1023987
    -2.0468857    -2.0468857    -2.0468857    -0.4500842    -0.2926309
    -0.2926309    -0.2021672    -0.2021672    -0.2021672    -0.1372619
    -0.1372619    -0.1005713    -0.1005713    -0.1005713     0.2352283
     0.2352283     0.2352283     0.4427783     0.4427783     0.6071197
     1.0293420     1.0293420     1.0363630     1.0363630     1.0363630
     1.0948521     1.0948521     1.0948521     1.7706530     1.7706530
     1.7706530     1.8702226     2.2569431
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3359096    -3.2795901    -2.1024078    -2.1024078    -2.1024078
    -2.0468758    -2.0468758    -2.0468758    -0.4500845    -0.2926335
    -0.2926335    -0.2021700    -0.2021700    -0.2021700    -0.1372605
    -0.1372605    -0.1005669    -0.1005669    -0.1005669     0.2352282
     0.2352282     0.2352282     0.4427780     0.4427780     0.6071195
     1.0293417     1.0293417     1.0363633     1.0363633     1.0363633
     1.0948522     1.0948522     1.0948522     1.7706535     1.7706535
     1.7706535     1.8702225     2.2569433
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3359096,  ebmax=   2.9133452
 EFRANG: e1=  -0.1620136,  e2=  -0.1197471
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387704    -0.1391897  -0.1387670   0.42267D-03    173.340460
    -0.1387704    -0.1387712  -0.1387670   0.42267D-05    173.819657
    -0.1387704    -0.1387704  -0.1387704   0.42267D-07    173.817485
    -0.1387704    -0.1387704  -0.1387704   0.42267D-09    173.817588
 BANDWT: Density of states at E_f:   N(E_f) =  173.817588 states/Ha
 TETWTS: Fermi energy: -0.138770; 32.000000 electrons
         Band energy:   -41.714816453737, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03820    0.39642    0.00033    6.13393    0.01782    0.15316    14.75150
N_gros Fe   1    2.00092    6.00000    0.74060   -0.00414    6.55367    0.11655    0.59216    15.99977   -0.00023

S_net  Fe   1   -0.00026   -0.00355    0.02738    0.00003    1.50527   -0.00479    0.01682     1.54090
S_gros Fe   1    0.00005   -0.00159    0.02810   -0.00068    1.45012   -0.02082    0.03952     1.49471

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03820    0.39643    0.00033    6.13439    0.01782    0.15317    14.75198
N_gros Fe   2    2.00092    6.00000    0.74061   -0.00414    6.55413    0.11654    0.59217    16.00023    0.00023

S_net  Fe   2    0.00026    0.00355   -0.02739   -0.00003   -1.50507    0.00479   -0.01682    -1.54071
S_gros Fe   2   -0.00005    0.00159   -0.02811    0.00068   -1.44993    0.02082   -0.03952    -1.49452


total net   electron number:                                                                  29.50348
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00019
total gross spin  :                                                                           0.00019

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75160206   12.24816048   25.99976254   26.00000000   -0.00023746
  2  Fe   12.24849345   13.75174364   26.00023709   26.00000000    0.00023709
------------------------------------------------------------------------------
sum  :    26.00009550   25.99990412   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001914    26.0000955     25.9999041
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5034416   |     26.00   |
|   Fe    |   2    | -1.5032502   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90804143
EBand:    -1493.62285788
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830649993        2574.39775107      -5008.26954540       -107.26103632
this is the total energy without -T S

free energy E-T S:     -2541.132830649993

corrected energy (E+E-T S)/2:     -2541.132830649993

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283103
estack     :       -2541.13283187
estack     :       -2541.13283059
estack     :       -2541.13283185
estack     :       -2541.13283065
eav  ,deav :       -2541.13283120            0.00000025

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 17  dimension  2  last deviation u=  0.21E-03
SCF:               interpolated  new deviation  u=  0.15E-03  step p= 0.095
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75146580   12.24852957   25.99999537   26.00000000   -0.00000463
  2  Fe   12.24854373   13.75146053   26.00000425   26.00000000    0.00000425
------------------------------------------------------------------------------
sum  :    26.00000953   25.99999009   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000194    26.0000095     25.9999901
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5029362   |     26.00   |
|   Fe    |   2    | -1.5029168   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -4072.19974578
calc_nv_erg: onsit exc0   :                  -106.47487057
calc_nv_erg: onsit envxc0 :                  -140.94560806
calc_nv_erg: onsit e0     :                 -1962.70062219
calc_nv_erg: offsite      :                    -0.26904878
calc_nv_erg: n*vc-11      :                 -1962.96967097
calc_nv_erg: n*vat        :                   -17.63477586
calc_nv_erg: offsit exc0  :                   -12.25414040
calc_nv_erg: offsit envxc0:                   -15.91913129
calc_nv_erg: n*excat      :                  -118.72901097
calc_nv_erg: n*vxcat      :                  -156.86473935
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26116399
molpottogrid: EXC(at)            :                   118.72884738
molpottogrid: EXC                :                  -107.26132759
molpottogrid: n*VXC(n)           :                  -141.97765977
molpottogrid: n*VXC(at)          :                   156.86452674
molpottogrid: ENVXC              :                  -141.97787238
molpottogrid: Int(n*v)           :                    21.81477331
molpottogrid: Int(n*VCoulomb)    :                    -0.05125017
molpottogrid: Int(Z*VCoulomb)    :                     0.06538896
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.314370
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.248981
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3359067    -3.2795497    -2.1024090    -2.1024090    -2.1024090
    -2.0468389    -2.0468389    -2.0468389    -0.4501247    -0.2926473
    -0.2926473    -0.2021774    -0.2021774    -0.2021774    -0.1372469
    -0.1372469    -0.1005470    -0.1005470    -0.1005470     0.2351939
     0.2351939     0.2351939     0.4427657     0.4427657     0.6070909
     1.0293177     1.0293177     1.0363452     1.0363452     1.0363452
     1.0948302     1.0948302     1.0948302     1.7706371     1.7706371
     1.7706371     1.8701969     2.2569137
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3359017    -3.2795538    -2.1024042    -2.1024042    -2.1024042
    -2.0468427    -2.0468427    -2.0468427    -0.4501247    -0.2926464
    -0.2926464    -0.2021750    -0.2021750    -0.2021750    -0.1372478
    -0.1372478    -0.1005478    -0.1005478    -0.1005478     0.2351940
     0.2351940     0.2351940     0.4427655     0.4427655     0.6070909
     1.0293173     1.0293173     1.0363455     1.0363455     1.0363455
     1.0948303     1.0948303     1.0948303     1.7706374     1.7706374
     1.7706374     1.8701971     2.2569136
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3359067,  ebmax=   2.9133322
 EFRANG: e1=  -0.1619930,  e2=  -0.1197851
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387579    -0.1387786  -0.1383566   0.42208D-03    173.792450
    -0.1387579    -0.1387617  -0.1387575   0.42208D-05    173.788204
    -0.1387579    -0.1387579  -0.1387579   0.42208D-07    173.791107
    -0.1387579    -0.1387579  -0.1387579   0.42208D-09    173.790974
 BANDWT: Density of states at E_f:   N(E_f) =  173.790974 states/Ha
 TETWTS: Fermi energy: -0.138758; 32.000000 electrons
         Band energy:   -41.714671215020, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39650    0.00033    6.13402    0.01784    0.15321    14.75176
N_gros Fe   1    2.00092    6.00001    0.74069   -0.00414    6.55373    0.11661    0.59229    16.00010    0.00010

S_net  Fe   1   -0.00026   -0.00355    0.02745    0.00003    1.50620   -0.00479    0.01686     1.54194
S_gros Fe   1    0.00005   -0.00159    0.02818   -0.00068    1.45099   -0.02082    0.03959     1.49572

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39649    0.00033    6.13383    0.01784    0.15320    14.75156
N_gros Fe   2    2.00092    6.00001    0.74068   -0.00414    6.55353    0.11661    0.59228    15.99990   -0.00010

S_net  Fe   2    0.00026    0.00355   -0.02745   -0.00003   -1.50625    0.00479   -0.01686    -1.54199
S_gros Fe   2   -0.00005    0.00159   -0.02818    0.00068   -1.45105    0.02082   -0.03959    -1.49577


total net   electron number:                                                                  29.50331
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00005
total gross spin  :                                                                          -0.00005

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.12 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75227423   12.24782496   26.00009919   26.00000000    0.00009919
  2  Fe   12.24769809   13.75220234   25.99990043   26.00000000   -0.00009957
------------------------------------------------------------------------------
sum  :    25.99997232   26.00002730   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0000550    25.9999723     26.0000273
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5044493   |     26.00   |
|   Fe    |   2    | -1.5045043   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90667862
EBand:    -1493.62134984
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830846010        2574.39839848      -5008.26990174       -107.26132759
this is the total energy without -T S

free energy E-T S:     -2541.132830846010

corrected energy (E+E-T S)/2:     -2541.132830846010

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283187
estack     :       -2541.13283059
estack     :       -2541.13283185
estack     :       -2541.13283065
estack     :       -2541.13283085
eav  ,deav :       -2541.13283116            0.00000026

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.70 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.70 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 18  dimension  3  last deviation u=  0.14E-03
SCF:               interpolated  new deviation  u=  0.14E-03  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75193114   12.24813929   26.00007043   26.00000000    0.00007043
  2  Fe   12.24805120   13.75187799   25.99992919   26.00000000   -0.00007081
------------------------------------------------------------------------------
sum  :    25.99998234   26.00001728   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0000349    25.9999823     26.0000173
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5037919   |     26.00   |
|   Fe    |   2    | -1.5038268   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19731040
calc_nv_erg: onsit exc0   :                  -106.47468686
calc_nv_erg: onsit envxc0 :                  -140.94536600
calc_nv_erg: onsit e0     :                 -1962.70172386
calc_nv_erg: offsite      :                    -0.26912920
calc_nv_erg: n*vc-11      :                 -1962.97085306
calc_nv_erg: n*vat        :                   -17.63497473
calc_nv_erg: offsit exc0  :                   -12.25421503
calc_nv_erg: offsit envxc0:                   -15.91922868
calc_nv_erg: n*excat      :                  -118.72890190
calc_nv_erg: n*vxcat      :                  -156.86459468
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26102751
molpottogrid: EXC(at)            :                   118.72873826
molpottogrid: EXC                :                  -107.26119115
molpottogrid: n*VXC(n)           :                  -141.97748038
molpottogrid: n*VXC(at)          :                   156.86438201
molpottogrid: ENVXC              :                  -141.97769305
molpottogrid: Int(n*v)           :                    21.81032532
molpottogrid: Int(n*VCoulomb)    :                    -0.05126349
molpottogrid: Int(Z*VCoulomb)    :                     0.06540659
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.311101
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.245695
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.23 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.34 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3359514    -3.2796607    -2.1024538    -2.1024538    -2.1024538
    -2.0469456    -2.0469456    -2.0469456    -0.4501623    -0.2926971
    -0.2926971    -0.2022333    -0.2022333    -0.2022333    -0.1373206
    -0.1373206    -0.1006290    -0.1006290    -0.1006290     0.2351524
     0.2351524     0.2351524     0.4427101     0.4427101     0.6070482
     1.0292718     1.0292718     1.0362932     1.0362932     1.0362932
     1.0947829     1.0947829     1.0947829     1.7705852     1.7705852
     1.7705852     1.8701474     2.2568682
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360324    -3.2795809    -2.1025306    -2.1025306    -2.1025306
    -2.0468700    -2.0468700    -2.0468700    -0.4501632    -0.2927154
    -0.2927154    -0.2022630    -0.2022630    -0.2022630    -0.1373067
    -0.1373067    -0.1006008    -0.1006008    -0.1006008     0.2351514
     0.2351514     0.2351514     0.4427108     0.4427108     0.6070476
     1.0292728     1.0292728     1.0362923     1.0362923     1.0362923
     1.0947831     1.0947831     1.0947831     1.7705860     1.7705860
     1.7705860     1.8701455     2.2568695
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360324,  ebmax=   2.9132862
 EFRANG: e1=  -0.1620209,  e2=  -0.1198243
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1388231    -0.1392347  -0.1388128   0.42197D-03    173.323633
    -0.1388230    -0.1388254  -0.1388212   0.42197D-05    173.797351
    -0.1388230    -0.1388231  -0.1388230   0.42197D-07    173.797815
    -0.1388230    -0.1388230  -0.1388230   0.42197D-09    173.797610
 BANDWT: Density of states at E_f:   N(E_f) =  173.797610 states/Ha
 TETWTS: Fermi energy: -0.138823; 32.000000 electrons
         Band energy:   -41.716890175647, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03822    0.39643    0.00033    6.13229    0.01783    0.15316    14.74989
N_gros Fe   1    2.00092    6.00001    0.74061   -0.00414    6.55200    0.11660    0.59217    15.99816   -0.00184

S_net  Fe   1   -0.00026   -0.00355    0.02746    0.00003    1.50745   -0.00478    0.01687     1.54321
S_gros Fe   1    0.00005   -0.00159    0.02818   -0.00068    1.45225   -0.02082    0.03962     1.49701

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03821    0.39652    0.00033    6.13592    0.01782    0.15320    14.75362
N_gros Fe   2    2.00092    6.00000    0.74070   -0.00414    6.55556    0.11654    0.59226    16.00184    0.00184

S_net  Fe   2    0.00026    0.00355   -0.02750   -0.00003   -1.50607    0.00479   -0.01686    -1.54186
S_gros Fe   2   -0.00005    0.00159   -0.02823    0.00068   -1.45083    0.02081   -0.03960    -1.49563


total net   electron number:                                                                  29.50352
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00134
total gross spin  :                                                                           0.00139

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.02 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75194397   12.24619991   25.99814388   26.00000000   -0.00185612
  2  Fe   12.24874872   13.75310702   26.00185574   26.00000000    0.00185574
------------------------------------------------------------------------------
sum  :    26.00069269   25.99930694   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0013858    26.0006927     25.9993069
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5057441   |     26.00   |
|   Fe    |   2    | -1.5043583   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90889787
EBand:    -1493.62578805
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830788638        2574.39617177      -5008.26781141       -107.26119115
this is the total energy without -T S

free energy E-T S:     -2541.132830788638

corrected energy (E+E-T S)/2:     -2541.132830788638

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283059
estack     :       -2541.13283185
estack     :       -2541.13283065
estack     :       -2541.13283085
estack     :       -2541.13283079
eav  ,deav :       -2541.13283094            0.00000021

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.70 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.71 sec
 
SCF: 
SCF: iteration 19  dimension  3  last deviation u=  0.33E-03
SCF:               interpolated  new deviation  u=  0.13E-03  step p= 0.170
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75190821   12.24808099   25.99998920   26.00000000   -0.00001080
  2  Fe   12.24810373   13.75190669   26.00001042   26.00000000    0.00001042
------------------------------------------------------------------------------
sum  :    26.00001194   25.99998769   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000243    26.0000119     25.9999877
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5038272   |     26.00   |
|   Fe    |   2    | -1.5038030   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19842190
calc_nv_erg: onsit exc0   :                  -106.47478309
calc_nv_erg: onsit envxc0 :                  -140.94549308
calc_nv_erg: onsit e0     :                 -1962.70110554
calc_nv_erg: offsite      :                    -0.26911777
calc_nv_erg: n*vc-11      :                 -1962.97022331
calc_nv_erg: n*vat        :                   -17.63492838
calc_nv_erg: offsit exc0  :                   -12.25419350
calc_nv_erg: offsit envxc0:                   -15.91920063
calc_nv_erg: n*excat      :                  -118.72897660
calc_nv_erg: n*vxcat      :                  -156.86469370
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26113746
molpottogrid: EXC(at)            :                   118.72881296
molpottogrid: EXC                :                  -107.26130109
molpottogrid: n*VXC(n)           :                  -141.97762603
molpottogrid: n*VXC(at)          :                   156.86448104
molpottogrid: ENVXC              :                  -141.97783869
molpottogrid: Int(n*v)           :                    21.81250880
molpottogrid: Int(n*VCoulomb)    :                    -0.05126125
molpottogrid: Int(Z*VCoulomb)    :                     0.06540378
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312697
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.247293
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3359599    -3.2795772    -2.1024615    -2.1024615    -2.1024615
    -2.0468660    -2.0468660    -2.0468660    -0.4501529    -0.2926841
    -0.2926841    -0.2022205    -0.2022205    -0.2022205    -0.1372811
    -0.1372811    -0.1005798    -0.1005798    -0.1005798     0.2351644
     0.2351644     0.2351644     0.4427326     0.4427326     0.6070619
     1.0292882     1.0292882     1.0363126     1.0363126     1.0363126
     1.0948000     1.0948000     1.0948000     1.7706055     1.7706055
     1.7706055     1.8701641     2.2568836
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3359479    -3.2795881    -2.1024500    -2.1024500    -2.1024500
    -2.0468763    -2.0468763    -2.0468763    -0.4501528    -0.2926815
    -0.2926815    -0.2022156    -0.2022156    -0.2022156    -0.1372831
    -0.1372831    -0.1005831    -0.1005831    -0.1005831     0.2351646
     0.2351646     0.2351646     0.4427324     0.4427324     0.6070620
     1.0292879     1.0292879     1.0363130     1.0363130     1.0363130
     1.0948001     1.0948001     1.0948001     1.7706056     1.7706056
     1.7706056     1.8701645     2.2568834
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3359599,  ebmax=   2.9133017
 EFRANG: e1=  -0.1620174,  e2=  -0.1198137
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387923    -0.1388054  -0.1383833   0.42204D-03    173.773775
    -0.1387923    -0.1387927  -0.1387885   0.42204D-05    173.792785
    -0.1387923    -0.1387923  -0.1387922   0.42204D-07    173.789903
    -0.1387923    -0.1387923  -0.1387923   0.42204D-09    173.789881
 BANDWT: Density of states at E_f:   N(E_f) =  173.789881 states/Ha
 TETWTS: Fermi energy: -0.138792; 32.000000 electrons
         Band energy:   -41.715894641565, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39650    0.00033    6.13424    0.01784    0.15320    14.75196
N_gros Fe   1    2.00092    6.00001    0.74069   -0.00414    6.55392    0.11659    0.59227    16.00026    0.00026

S_net  Fe   1   -0.00026   -0.00355    0.02748    0.00003    1.50664   -0.00479    0.01687     1.54242
S_gros Fe   1    0.00005   -0.00159    0.02821   -0.00068    1.45142   -0.02082    0.03961     1.49620

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39649    0.00033    6.13373    0.01784    0.15320    14.75144
N_gros Fe   2    2.00092    6.00001    0.74067   -0.00414    6.55342    0.11660    0.59226    15.99974   -0.00026

S_net  Fe   2    0.00026    0.00355   -0.02748   -0.00003   -1.50681    0.00479   -0.01687    -1.54258
S_gros Fe   2   -0.00005    0.00159   -0.02820    0.00068   -1.45159    0.02082   -0.03961    -1.49637


total net   electron number:                                                                  29.50340
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00016
total gross spin  :                                                                          -0.00017

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75259380   12.24766575   26.00025955   26.00000000    0.00025955
  2  Fe   12.24732033   13.75241974   25.99974007   26.00000000   -0.00025993
------------------------------------------------------------------------------
sum  :    25.99991413   26.00008549   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0001714    25.9999141     26.0000855
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5049281   |     26.00   |
|   Fe    |   2    | -1.5050994   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90769883
EBand:    -1493.62359348
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830809019        2574.39724800      -5008.26877772       -107.26130109
this is the total energy without -T S

free energy E-T S:     -2541.132830809019

corrected energy (E+E-T S)/2:     -2541.132830809019

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283185
estack     :       -2541.13283065
estack     :       -2541.13283085
estack     :       -2541.13283079
estack     :       -2541.13283081
eav  ,deav :       -2541.13283099            0.00000019

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 20  dimension  4  last deviation u=  0.13E-03
SCF:               interpolated  new deviation  u=  0.12E-03  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75249454   12.24750553   26.00000006   26.00000000    0.00000006
  2  Fe   12.24751426   13.75248530   25.99999956   26.00000000   -0.00000044
------------------------------------------------------------------------------
sum  :    26.00000880   25.99999083   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000180    26.0000088     25.9999908
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5049890   |     26.00   |
|   Fe    |   2    | -1.5049710   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19704448
calc_nv_erg: onsit exc0   :                  -106.47468310
calc_nv_erg: onsit envxc0 :                  -140.94536158
calc_nv_erg: onsit e0     :                 -1962.70171863
calc_nv_erg: offsite      :                    -0.26918652
calc_nv_erg: n*vc-11      :                 -1962.97090515
calc_nv_erg: n*vat        :                   -17.63508447
calc_nv_erg: offsit exc0  :                   -12.25424901
calc_nv_erg: offsit envxc0:                   -15.91927309
calc_nv_erg: n*excat      :                  -118.72893212
calc_nv_erg: n*vxcat      :                  -156.86463467
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26110802
molpottogrid: EXC(at)            :                   118.72876845
molpottogrid: EXC                :                  -107.26127169
molpottogrid: n*VXC(n)           :                  -141.97758903
molpottogrid: n*VXC(at)          :                   156.86442196
molpottogrid: ENVXC              :                  -141.97780174
molpottogrid: Int(n*v)           :                    21.80993640
molpottogrid: Int(n*VCoulomb)    :                    -0.05127342
molpottogrid: Int(Z*VCoulomb)    :                     0.06541965
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.310858
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.245439
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360135    -3.2796145    -2.1025144    -2.1025144    -2.1025144
    -2.0469025    -2.0469025    -2.0469025    -0.4501820    -0.2927226
    -0.2927226    -0.2022662    -0.2022662    -0.2022662    -0.1373203
    -0.1373203    -0.1006186    -0.1006186    -0.1006186     0.2351337
     0.2351337     0.2351337     0.4426969     0.4426969     0.6070314
     1.0292570     1.0292570     1.0362775     1.0362775     1.0362775
     1.0947677     1.0947677     1.0947677     1.7705713     1.7705713
     1.7705713     1.8701294     2.2568519
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360140    -3.2796133    -2.1025148    -2.1025148    -2.1025148
    -2.0469013    -2.0469013    -2.0469013    -0.4501820    -0.2927227
    -0.2927227    -0.2022661    -0.2022661    -0.2022661    -0.1373199
    -0.1373199    -0.1006178    -0.1006178    -0.1006178     0.2351338
     0.2351338     0.2351338     0.4426970     0.4426970     0.6070314
     1.0292570     1.0292570     1.0362777     1.0362777     1.0362777
     1.0947679     1.0947679     1.0947679     1.7705715     1.7705715
     1.7705715     1.8701295     2.2568520
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360140,  ebmax=   2.9132683
 EFRANG: e1=  -0.1620477,  e2=  -0.1198434
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1388296    -0.1388353  -0.1384133   0.42204D-03    173.751448
    -0.1388296    -0.1388311  -0.1388269   0.42204D-05    173.787426
    -0.1388296    -0.1388296  -0.1388296   0.42204D-07    173.786366
    -0.1388296    -0.1388296  -0.1388296   0.42204D-09    173.786303
 BANDWT: Density of states at E_f:   N(E_f) =  173.786303 states/Ha
 TETWTS: Fermi energy: -0.138830; 32.000000 electrons
         Band energy:   -41.717263790104, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03822    0.39650    0.00033    6.13404    0.01783    0.15319    14.75174
N_gros Fe   1    2.00092    6.00001    0.74068   -0.00414    6.55369    0.11658    0.59224    15.99998   -0.00002

S_net  Fe   1   -0.00027   -0.00355    0.02751    0.00003    1.50747   -0.00479    0.01688     1.54329
S_gros Fe   1    0.00005   -0.00159    0.02824   -0.00068    1.45221   -0.02082    0.03964     1.49706

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03822    0.39650    0.00033    6.13409    0.01783    0.15319    14.75178
N_gros Fe   2    2.00092    6.00001    0.74068   -0.00414    6.55374    0.11658    0.59224    16.00002    0.00002

S_net  Fe   2    0.00027    0.00355   -0.02751   -0.00003   -1.50742    0.00479   -0.01688    -1.54324
S_gros Fe   2   -0.00005    0.00159   -0.02824    0.00068   -1.45217    0.02082   -0.03964    -1.49702


total net   electron number:                                                                  29.50352
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00004
total gross spin  :                                                                           0.00004

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75288351   12.24709262   25.99997612   26.00000000   -0.00002388
  2  Fe   12.24713680   13.75288670   26.00002350   26.00000000    0.00002350
------------------------------------------------------------------------------
sum  :    26.00002031   25.99997932   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000410    26.0000203     25.9999793
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5057909   |     26.00   |
|   Fe    |   2    | -1.5057499   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90887049
EBand:    -1493.62613428
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830756407        2574.39605827      -5008.26761734       -107.26127169
this is the total energy without -T S

free energy E-T S:     -2541.132830756407

corrected energy (E+E-T S)/2:     -2541.132830756407

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283065
estack     :       -2541.13283085
estack     :       -2541.13283079
estack     :       -2541.13283081
estack     :       -2541.13283076
eav  ,deav :       -2541.13283077            0.00000003

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 21  dimension  1  last deviation u=  0.12E-03
SCF:               interpolated  new deviation  u=  0.26E-04  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75416699   12.24583317   26.00000016   26.00000000    0.00000016
  2  Fe   12.24585268   13.75414678   25.99999946   26.00000000   -0.00000054
------------------------------------------------------------------------------
sum  :    26.00001967   25.99997995   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000397    26.0000197     25.9999800
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5083338   |     26.00   |
|   Fe    |   2    | -1.5082941   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19879614
calc_nv_erg: onsit exc0   :                  -106.47476132
calc_nv_erg: onsit envxc0 :                  -140.94546501
calc_nv_erg: onsit e0     :                 -1962.70168260
calc_nv_erg: offsite      :                    -0.26916828
calc_nv_erg: n*vc-11      :                 -1962.97085088
calc_nv_erg: n*vat        :                   -17.63503749
calc_nv_erg: offsit exc0  :                   -12.25423191
calc_nv_erg: offsit envxc0:                   -15.91925078
calc_nv_erg: n*excat      :                  -118.72899324
calc_nv_erg: n*vxcat      :                  -156.86471579
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26134466
molpottogrid: EXC(at)            :                   118.72882958
molpottogrid: EXC                :                  -107.26150832
molpottogrid: n*VXC(n)           :                  -141.97790962
molpottogrid: n*VXC(at)          :                   156.86450309
molpottogrid: ENVXC              :                  -141.97812232
molpottogrid: Int(n*v)           :                    21.81141616
molpottogrid: Int(n*VCoulomb)    :                    -0.05127986
molpottogrid: Int(Z*VCoulomb)    :                     0.06542418
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312538
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.247114
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.01 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360450    -3.2795266    -2.1025444    -2.1025444    -2.1025444
    -2.0468182    -2.0468182    -2.0468182    -0.4501728    -0.2927154
    -0.2927154    -0.2022693    -0.2022693    -0.2022693    -0.1372839
    -0.1372839    -0.1005713    -0.1005713    -0.1005713     0.2351440
     0.2351440     0.2351440     0.4427173     0.4427173     0.6070435
     1.0292729     1.0292729     1.0362923     1.0362923     1.0362923
     1.0947822     1.0947822     1.0947822     1.7705880     1.7705880
     1.7705880     1.8701436     2.2568671
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360457    -3.2795245    -2.1025450    -2.1025450    -2.1025450
    -2.0468163    -2.0468163    -2.0468163    -0.4501726    -0.2927150
    -0.2927150    -0.2022694    -0.2022694    -0.2022694    -0.1372826
    -0.1372826    -0.1005704    -0.1005704    -0.1005704     0.2351442
     0.2351442     0.2351442     0.4427180     0.4427180     0.6070439
     1.0292734     1.0292734     1.0362926     1.0362926     1.0362926
     1.0947827     1.0947827     1.0947827     1.7705883     1.7705883
     1.7705883     1.8701439     2.2568675
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360457,  ebmax=   2.9132943
 EFRANG: e1=  -0.1619777,  e2=  -0.1198332
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387925    -0.1387982  -0.1383768   0.42144D-03    173.692325
    -0.1387925    -0.1387940  -0.1387898   0.42144D-05    173.736148
    -0.1387925    -0.1387925  -0.1387925   0.42144D-07    173.735171
    -0.1387925    -0.1387925  -0.1387925   0.42144D-09    173.734997
 BANDWT: Density of states at E_f:   N(E_f) =  173.734997 states/Ha
 TETWTS: Fermi energy: -0.138792; 32.000000 electrons
         Band energy:   -41.716661849322, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39655    0.00033    6.13399    0.01784    0.15321    14.75177
N_gros Fe   1    2.00092    6.00001    0.74074   -0.00414    6.55355    0.11661    0.59229    15.99997   -0.00003

S_net  Fe   1   -0.00027   -0.00356    0.02759    0.00003    1.51001   -0.00480    0.01692     1.54592
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00068    1.45466   -0.02086    0.03973     1.49963

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39655    0.00033    6.13405    0.01784    0.15321    14.75184
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55361    0.11661    0.59229    16.00003    0.00003

S_net  Fe   2    0.00027    0.00356   -0.02759   -0.00003   -1.50992    0.00480   -0.01692    -1.54584
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45458    0.02086   -0.03972    -1.49954


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00009
total gross spin  :                                                                           0.00008

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75417419   12.24579323   25.99996742   26.00000000   -0.00003258
  2  Fe   12.24586772   13.75416448   26.00003220   26.00000000    0.00003220
------------------------------------------------------------------------------
sum  :    26.00004192   25.99995770   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000842    26.0000419     25.9999577
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5083810   |     26.00   |
|   Fe    |   2    | -1.5082968   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90783384
EBand:    -1493.62449569
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830785741        2574.39792178      -5008.26924424       -107.26150832
this is the total energy without -T S

free energy E-T S:     -2541.132830785741

corrected energy (E+E-T S)/2:     -2541.132830785741

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283085
estack     :       -2541.13283079
estack     :       -2541.13283081
estack     :       -2541.13283076
estack     :       -2541.13283079
eav  ,deav :       -2541.13283080            0.00000001

------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 22  dimension  2  last deviation u=  0.20E-04
SCF:               interpolated  new deviation  u=  0.19E-04  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75422435   12.24576259   25.99998694   26.00000000   -0.00001306
  2  Fe   12.24580476   13.75420792   26.00001268   26.00000000    0.00001268
------------------------------------------------------------------------------
sum  :    26.00002911   25.99997051   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000586    26.0000291     25.9999705
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5084618   |     26.00   |
|   Fe    |   2    | -1.5084032   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19865933
calc_nv_erg: onsit exc0   :                  -106.47476022
calc_nv_erg: onsit envxc0 :                  -140.94546361
calc_nv_erg: onsit e0     :                 -1962.70162906
calc_nv_erg: offsite      :                    -0.26917684
calc_nv_erg: n*vc-11      :                 -1962.97080590
calc_nv_erg: n*vat        :                   -17.63505295
calc_nv_erg: offsit exc0  :                   -12.25423617
calc_nv_erg: offsit envxc0:                   -15.91925635
calc_nv_erg: n*excat      :                  -118.72899640
calc_nv_erg: n*vxcat      :                  -156.86471996
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135615
molpottogrid: EXC(at)            :                   118.72883274
molpottogrid: EXC                :                  -107.26151981
molpottogrid: n*VXC(n)           :                  -141.97792513
molpottogrid: n*VXC(at)          :                   156.86450726
molpottogrid: ENVXC              :                  -141.97813783
molpottogrid: Int(n*v)           :                    21.81137051
molpottogrid: Int(n*VCoulomb)    :                    -0.05127923
molpottogrid: Int(Z*VCoulomb)    :                     0.06542360
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312457
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.247034
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360554    -3.2795174    -2.1025544    -2.1025544    -2.1025544
    -2.0468096    -2.0468096    -2.0468096    -0.4501754    -0.2927191
    -0.2927191    -0.2022740    -0.2022740    -0.2022740    -0.1372828
    -0.1372828    -0.1005687    -0.1005687    -0.1005687     0.2351416
     0.2351416     0.2351416     0.4427159     0.4427159     0.6070414
     1.0292711     1.0292711     1.0362905     1.0362905     1.0362905
     1.0947804     1.0947804     1.0947804     1.7705864     1.7705864
     1.7705864     1.8701414     2.2568652
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360410    -3.2795295    -2.1025407    -2.1025407    -2.1025407
    -2.0468211    -2.0468211    -2.0468211    -0.4501749    -0.2927152
    -0.2927152    -0.2022684    -0.2022684    -0.2022684    -0.1372839
    -0.1372839    -0.1005727    -0.1005727    -0.1005727     0.2351421
     0.2351421     0.2351421     0.4427165     0.4427165     0.6070420
     1.0292715     1.0292715     1.0362910     1.0362910     1.0362910
     1.0947810     1.0947810     1.0947810     1.7705867     1.7705867
     1.7705867     1.8701422     2.2568653
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360554,  ebmax=   2.9132934
 EFRANG: e1=  -0.1619731,  e2=  -0.1198355
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387928    -0.1387974  -0.1383760   0.42138D-03    173.685027
    -0.1387928    -0.1387932  -0.1387890   0.42138D-05    173.733039
    -0.1387928    -0.1387928  -0.1387927   0.42138D-07    173.730198
    -0.1387928    -0.1387928  -0.1387928   0.42138D-09    173.729999
 BANDWT: Density of states at E_f:   N(E_f) =  173.729999 states/Ha
 TETWTS: Fermi energy: -0.138793; 32.000000 electrons
         Band energy:   -41.716695850515, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39657    0.00033    6.13430    0.01784    0.15321    14.75210
N_gros Fe   1    2.00092    6.00001    0.74075   -0.00414    6.55385    0.11660    0.59230    16.00029    0.00029

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.50999   -0.00480    0.01692     1.54592
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00068    1.45464   -0.02086    0.03973     1.49961

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39655    0.00033    6.13373    0.01784    0.15321    14.75151
N_gros Fe   2    2.00092    6.00001    0.74073   -0.00414    6.55329    0.11661    0.59228    15.99971   -0.00029

S_net  Fe   2    0.00027    0.00356   -0.02759   -0.00003   -1.51014    0.00480   -0.01692    -1.54606
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45480    0.02086   -0.03973    -1.49977


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                          -0.00014
total gross spin  :                                                                          -0.00015

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75432972   12.24596162   26.00029134   26.00000000    0.00029134
  2  Fe   12.24559464   13.75411364   25.99970828   26.00000000   -0.00029172
------------------------------------------------------------------------------
sum  :    25.99992436   26.00007526   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996     -0.0001509    25.9999244     26.0000753
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5083681   |     26.00   |
|   Fe    |   2    | -1.5085190   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90783803
EBand:    -1493.62453388
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830793658        2574.39780789      -5008.26911887       -107.26151981
this is the total energy without -T S

free energy E-T S:     -2541.132830793658

corrected energy (E+E-T S)/2:     -2541.132830793658

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283079
estack     :       -2541.13283081
estack     :       -2541.13283076
estack     :       -2541.13283079
estack     :       -2541.13283079
eav  ,deav :       -2541.13283079            0.00000001

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
SCF: 
SCF: iteration 23  dimension  3  last deviation u=  0.49E-04
SCF:               interpolated  new deviation  u=  0.18E-04  step p= 0.268
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75423230   12.24576985   26.00000216   26.00000000    0.00000216
  2  Fe   12.24579032   13.75420714   25.99999747   26.00000000   -0.00000253
------------------------------------------------------------------------------
sum  :    26.00002263   25.99997700   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000456    26.0000226     25.9999770
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5084625   |     26.00   |
|   Fe    |   2    | -1.5084168   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19870102
calc_nv_erg: onsit exc0   :                  -106.47476069
calc_nv_erg: onsit envxc0 :                  -140.94546422
calc_nv_erg: onsit e0     :                 -1962.70164426
calc_nv_erg: offsite      :                    -0.26917479
calc_nv_erg: n*vc-11      :                 -1962.97081906
calc_nv_erg: n*vat        :                   -17.63504925
calc_nv_erg: offsit exc0  :                   -12.25423516
calc_nv_erg: offsit envxc0:                   -15.91925503
calc_nv_erg: n*excat      :                  -118.72899586
calc_nv_erg: n*vxcat      :                  -156.86471925
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135531
molpottogrid: EXC(at)            :                   118.72883219
molpottogrid: EXC                :                  -107.26151898
molpottogrid: n*VXC(n)           :                  -141.97792403
molpottogrid: n*VXC(at)          :                   156.86450655
molpottogrid: ENVXC              :                  -141.97813673
molpottogrid: Int(n*v)           :                    21.81138292
molpottogrid: Int(n*VCoulomb)    :                    -0.05127942
molpottogrid: Int(Z*VCoulomb)    :                     0.06542376
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312483
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.247059
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360466    -3.2795256    -2.1025460    -2.1025460    -2.1025460
    -2.0468174    -2.0468174    -2.0468174    -0.4501747    -0.2927168
    -0.2927168    -0.2022705    -0.2022705    -0.2022705    -0.1372840
    -0.1372840    -0.1005714    -0.1005714    -0.1005714     0.2351423
     0.2351423     0.2351423     0.4427162     0.4427162     0.6070420
     1.0292715     1.0292715     1.0362910     1.0362910     1.0362910
     1.0947809     1.0947809     1.0947809     1.7705867     1.7705867
     1.7705867     1.8701421     2.2568656
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360496    -3.2795209    -2.1025488    -2.1025488    -2.1025488
    -2.0468129    -2.0468129    -2.0468129    -0.4501744    -0.2927168
    -0.2927168    -0.2022714    -0.2022714    -0.2022714    -0.1372823
    -0.1372823    -0.1005695    -0.1005695    -0.1005695     0.2351425
     0.2351425     0.2351425     0.4427170     0.4427170     0.6070424
     1.0292721     1.0292721     1.0362913     1.0362913     1.0362913
     1.0947814     1.0947814     1.0947814     1.7705872     1.7705872
     1.7705872     1.8701424     2.2568660
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360496,  ebmax=   2.9132937
 EFRANG: e1=  -0.1619756,  e2=  -0.1198350
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387925    -0.1387983  -0.1383769   0.42141D-03    173.688004
    -0.1387925    -0.1387941  -0.1387898   0.42141D-05    173.731745
    -0.1387925    -0.1387925  -0.1387925   0.42141D-07    173.730772
    -0.1387925    -0.1387925  -0.1387925   0.42141D-09    173.730971
 BANDWT: Density of states at E_f:   N(E_f) =  173.730971 states/Ha
 TETWTS: Fermi energy: -0.138793; 32.000000 electrons
         Band energy:   -41.716687876397, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13392    0.01784    0.15321    14.75171
N_gros Fe   1    2.00092    6.00001    0.74074   -0.00414    6.55348    0.11661    0.59229    15.99990   -0.00010

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51013   -0.00480    0.01692     1.54606
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00068    1.45478   -0.02086    0.03973     1.49976

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13411    0.01784    0.15321    14.75190
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55366    0.11661    0.59229    16.00010    0.00010

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.50999    0.00480   -0.01692    -1.54592
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45464    0.02086   -0.03973    -1.49962


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00014
total gross spin  :                                                                           0.00014

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75420623   12.24569641   25.99990265   26.00000000   -0.00009735
  2  Fe   12.24586249   13.75423449   26.00009698   26.00000000    0.00009698
------------------------------------------------------------------------------
sum  :    26.00006872   25.99993090   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001378    26.0000687     25.9999309
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085098   |     26.00   |
|   Fe    |   2    | -1.5083720   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90783371
EBand:    -1493.62452159
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830790263        2574.39784577      -5008.26915758       -107.26151898
this is the total energy without -T S

free energy E-T S:     -2541.132830790263

corrected energy (E+E-T S)/2:     -2541.132830790263

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283081
estack     :       -2541.13283076
estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283079
eav  ,deav :       -2541.13283079            0.00000001

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
SCF: 
SCF: iteration 24  dimension  1  last deviation u=  0.22E-04
SCF:               interpolated  new deviation  u=  0.64E-05  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75423868   12.24575937   25.99999805   26.00000000   -0.00000195
  2  Fe   12.24579666   13.75420491   26.00000157   26.00000000    0.00000157
------------------------------------------------------------------------------
sum  :    26.00003534   25.99996428   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000711    26.0000353     25.9999643
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5084793   |     26.00   |
|   Fe    |   2    | -1.5084082   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -4072.19813316
calc_nv_erg: onsit exc0   :                  -106.47473876
calc_nv_erg: onsit envxc0 :                  -140.94543534
calc_nv_erg: onsit e0     :                 -1962.70162686
calc_nv_erg: offsite      :                    -0.26919476
calc_nv_erg: n*vc-11      :                 -1962.97082162
calc_nv_erg: n*vat        :                   -17.63509017
calc_nv_erg: offsit exc0  :                   -12.25424792
calc_nv_erg: offsit envxc0:                   -15.91927171
calc_nv_erg: n*excat      :                  -118.72898669
calc_nv_erg: n*vxcat      :                  -156.86470705
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26134553
molpottogrid: EXC(at)            :                   118.72882302
molpottogrid: EXC                :                  -107.26150920
molpottogrid: n*VXC(n)           :                  -141.97791116
molpottogrid: n*VXC(at)          :                   156.86449434
molpottogrid: ENVXC              :                  -141.97812387
molpottogrid: Int(n*v)           :                    21.81086821
molpottogrid: Int(n*VCoulomb)    :                    -0.05127717
molpottogrid: Int(Z*VCoulomb)    :                     0.06542166
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.311966
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246544
 
 CPU   : make potential: cpu time:           0.06 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360579    -3.2795313    -2.1025571    -2.1025571    -2.1025571
    -2.0468231    -2.0468231    -2.0468231    -0.4501816    -0.2927252
    -0.2927252    -0.2022793    -0.2022793    -0.2022793    -0.1372912
    -0.1372912    -0.1005789    -0.1005789    -0.1005789     0.2351352
     0.2351352     0.2351352     0.4427086     0.4427086     0.6070352
     1.0292644     1.0292644     1.0362835     1.0362835     1.0362835
     1.0947739     1.0947739     1.0947739     1.7705794     1.7705794
     1.7705794     1.8701344     2.2568582
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360563    -3.2795300    -2.1025555    -2.1025555    -2.1025555
    -2.0468219    -2.0468219    -2.0468219    -0.4501813    -0.2927241
    -0.2927241    -0.2022782    -0.2022782    -0.2022782    -0.1372898
    -0.1372898    -0.1005778    -0.1005778    -0.1005778     0.2351356
     0.2351356     0.2351356     0.4427094     0.4427094     0.6070357
     1.0292650     1.0292650     1.0362841     1.0362841     1.0362841
     1.0947746     1.0947746     1.0947746     1.7705800     1.7705800
     1.7705800     1.8701351     2.2568587
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360579,  ebmax=   2.9132863
 EFRANG: e1=  -0.1619844,  e2=  -0.1198420
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1388001    -0.1388061  -0.1383847   0.42142D-03    173.682938
    -0.1388001    -0.1388019  -0.1387976   0.42142D-05    173.725192
    -0.1388001    -0.1388001  -0.1388001   0.42142D-07    173.724581
    -0.1388001    -0.1388001  -0.1388001   0.42142D-09    173.724831
 BANDWT: Density of states at E_f:   N(E_f) =  173.724831 states/Ha
 TETWTS: Fermi energy: -0.138800; 32.000000 electrons
         Band energy:   -41.716941681149, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13401    0.01784    0.15321    14.75180
N_gros Fe   1    2.00092    6.00001    0.74074   -0.00414    6.55356    0.11661    0.59229    15.99999   -0.00001

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51015   -0.00480    0.01692     1.54608
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00069    1.45480   -0.02086    0.03973     1.49977

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13403    0.01784    0.15321    14.75182
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55358    0.11661    0.59229    16.00001    0.00001

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.51004    0.00480   -0.01692    -1.54597
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45470    0.02086   -0.03973    -1.49967


total net   electron number:                                                                  29.50362
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00011
total gross spin  :                                                                           0.00010

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75425896   12.24573162   25.99999057   26.00000000   -0.00000943
  2  Fe   12.24579213   13.75421692   26.00000905   26.00000000    0.00000905
------------------------------------------------------------------------------
sum  :    26.00005108   25.99994854   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001025    26.0000511     25.9999485
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085273   |     26.00   |
|   Fe    |   2    | -1.5084248   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90809223
EBand:    -1493.62503391
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830793072        2574.39732121      -5008.26864280       -107.26150920
this is the total energy without -T S

free energy E-T S:     -2541.132830793072

corrected energy (E+E-T S)/2:     -2541.132830793072

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283076
estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283079
eav  ,deav :       -2541.13283078            0.00000001

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.70 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.70 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 25  dimension  2  last deviation u=  0.63E-05
SCF:               interpolated  new deviation  u=  0.58E-05  step p= 0.400
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75425898   12.24573735   25.99999633   26.00000000   -0.00000367
  2  Fe   12.24578473   13.75421856   26.00000330   26.00000000    0.00000330
------------------------------------------------------------------------------
sum  :    26.00004371   25.99995591   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000878    26.0000437     25.9999559
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085216   |     26.00   |
|   Fe    |   2    | -1.5084338   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19820996
calc_nv_erg: onsit exc0   :                  -106.47474613
calc_nv_erg: onsit envxc0 :                  -140.94544509
calc_nv_erg: onsit e0     :                 -1962.70157695
calc_nv_erg: offsite      :                    -0.26919543
calc_nv_erg: n*vc-11      :                 -1962.97077238
calc_nv_erg: n*vat        :                   -17.63508973
calc_nv_erg: offsit exc0  :                   -12.25424715
calc_nv_erg: offsit envxc0:                   -15.91927071
calc_nv_erg: n*excat      :                  -118.72899329
calc_nv_erg: n*vxcat      :                  -156.86471580
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135715
molpottogrid: EXC(at)            :                   118.72882962
molpottogrid: EXC                :                  -107.26152082
molpottogrid: n*VXC(n)           :                  -141.97792664
molpottogrid: n*VXC(at)          :                   156.86450309
molpottogrid: ENVXC              :                  -141.97813935
molpottogrid: Int(n*v)           :                    21.81102899
molpottogrid: Int(n*VCoulomb)    :                    -0.05127646
molpottogrid: Int(Z*VCoulomb)    :                     0.06542081
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312082
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246662
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360566    -3.2795272    -2.1025559    -2.1025559    -2.1025559
    -2.0468192    -2.0468192    -2.0468192    -0.4501814    -0.2927241
    -0.2927241    -0.2022778    -0.2022778    -0.2022778    -0.1372888
    -0.1372888    -0.1005762    -0.1005762    -0.1005762     0.2351357
     0.2351357     0.2351357     0.4427099     0.4427099     0.6070358
     1.0292652     1.0292652     1.0362846     1.0362846     1.0362846
     1.0947748     1.0947748     1.0947748     1.7705805     1.7705805
     1.7705805     1.8701353     2.2568589
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360532    -3.2795271    -2.1025526    -2.1025526    -2.1025526
    -2.0468191    -2.0468191    -2.0468191    -0.4501810    -0.2927225
    -0.2927225    -0.2022759    -0.2022759    -0.2022759    -0.1372874
    -0.1372874    -0.1005753    -0.1005753    -0.1005753     0.2351362
     0.2351362     0.2351362     0.4427109     0.4427109     0.6070365
     1.0292659     1.0292659     1.0362854     1.0362854     1.0362854
     1.0947756     1.0947756     1.0947756     1.7705813     1.7705813
     1.7705813     1.8701362     2.2568595
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360566,  ebmax=   2.9132876
 EFRANG: e1=  -0.1619824,  e2=  -0.1198416
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387978    -0.1388050  -0.1383835   0.42141D-03    173.683218
    -0.1387978    -0.1388007  -0.1387965   0.42141D-05    173.720638
    -0.1387978    -0.1387978  -0.1387977   0.42141D-07    173.722079
    -0.1387978    -0.1387978  -0.1387978   0.42141D-09    173.721972
 BANDWT: Density of states at E_f:   N(E_f) =  173.721972 states/Ha
 TETWTS: Fermi energy: -0.138798; 32.000000 electrons
         Band energy:   -41.716873020205, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.02 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13403    0.01784    0.15321    14.75183
N_gros Fe   1    2.00092    6.00001    0.74075   -0.00414    6.55358    0.11661    0.59229    16.00002    0.00002

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51018   -0.00480    0.01692     1.54610
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00069    1.45482   -0.02086    0.03973     1.49980

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13398    0.01784    0.15321    14.75178
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55354    0.11661    0.59229    15.99998   -0.00002

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.51007    0.00480   -0.01692    -1.54599
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45472    0.02086   -0.03973    -1.49970


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00011
total gross spin  :                                                                           0.00010

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75428706   12.24573556   26.00002261   26.00000000    0.00002261
  2  Fe   12.24576263   13.75421438   25.99997701   26.00000000   -0.00002299
------------------------------------------------------------------------------
sum  :    26.00004969   25.99994993   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000998    26.0000497     25.9999499
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085515   |     26.00   |
|   Fe    |   2    | -1.5084517   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90799721
EBand:    -1493.62487023
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830800642        2574.39740046      -5008.26871044       -107.26152082
this is the total energy without -T S

free energy E-T S:     -2541.132830800642

corrected energy (E+E-T S)/2:     -2541.132830800642

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283080
eav  ,deav :       -2541.13283079            0.00000000

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 26  dimension  3  last deviation u=  0.55E-05
SCF:               interpolated  new deviation  u=  0.46E-05  step p= 0.397
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75426272   12.24573906   26.00000179   26.00000000    0.00000179
  2  Fe   12.24578187   13.75421597   25.99999784   26.00000000   -0.00000216
------------------------------------------------------------------------------
sum  :    26.00004459   25.99995503   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000896    26.0000446     25.9999550
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085237   |     26.00   |
|   Fe    |   2    | -1.5084341   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19820941
calc_nv_erg: onsit exc0   :                  -106.47474440
calc_nv_erg: onsit envxc0 :                  -140.94544279
calc_nv_erg: onsit e0     :                 -1962.70159774
calc_nv_erg: offsite      :                    -0.26919447
calc_nv_erg: n*vc-11      :                 -1962.97079220
calc_nv_erg: n*vat        :                   -17.63508854
calc_nv_erg: offsit exc0  :                   -12.25424700
calc_nv_erg: offsit envxc0:                   -15.91927051
calc_nv_erg: n*excat      :                  -118.72899140
calc_nv_erg: n*vxcat      :                  -156.86471329
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135426
molpottogrid: EXC(at)            :                   118.72882773
molpottogrid: EXC                :                  -107.26151793
molpottogrid: n*VXC(n)           :                  -141.97792281
molpottogrid: n*VXC(at)          :                   156.86450058
molpottogrid: ENVXC              :                  -141.97813552
molpottogrid: Int(n*v)           :                    21.81099137
molpottogrid: Int(n*VCoulomb)    :                    -0.05127649
molpottogrid: Int(Z*VCoulomb)    :                     0.06542081
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312063
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246643
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360541    -3.2795311    -2.1025535    -2.1025535    -2.1025535
    -2.0468229    -2.0468229    -2.0468229    -0.4501812    -0.2927237
    -0.2927237    -0.2022771    -0.2022771    -0.2022771    -0.1372899
    -0.1372899    -0.1005778    -0.1005778    -0.1005778     0.2351358
     0.2351358     0.2351358     0.4427097     0.4427097     0.6070358
     1.0292651     1.0292651     1.0362845     1.0362845     1.0362845
     1.0947747     1.0947747     1.0947747     1.7705803     1.7705803
     1.7705803     1.8701353     2.2568589
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360570    -3.2795246    -2.1025562    -2.1025562    -2.1025562
    -2.0468167    -2.0468167    -2.0468167    -0.4501809    -0.2927234
    -0.2927234    -0.2022775    -0.2022775    -0.2022775    -0.1372873
    -0.1372873    -0.1005747    -0.1005747    -0.1005747     0.2351362
     0.2351362     0.2351362     0.4427108     0.4427108     0.6070365
     1.0292659     1.0292659     1.0362852     1.0362852     1.0362852
     1.0947755     1.0947755     1.0947755     1.7705812     1.7705812
     1.7705812     1.8701360     2.2568596
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360570,  ebmax=   2.9132879
 EFRANG: e1=  -0.1619806,  e2=  -0.1198415
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387983    -0.1388041  -0.1383827   0.42139D-03    173.680497
    -0.1387983    -0.1387998  -0.1387956   0.42139D-05    173.723340
    -0.1387983    -0.1387983  -0.1387982   0.42139D-07    173.722445
    -0.1387983    -0.1387983  -0.1387983   0.42139D-09    173.722306
 BANDWT: Density of states at E_f:   N(E_f) =  173.722306 states/Ha
 TETWTS: Fermi energy: -0.138798; 32.000000 electrons
         Band energy:   -41.716888518471, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13389    0.01784    0.15321    14.75168
N_gros Fe   1    2.00092    6.00001    0.74074   -0.00414    6.55344    0.11661    0.59229    15.99988   -0.00012

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51024   -0.00480    0.01692     1.54616
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00069    1.45488   -0.02086    0.03973     1.49986

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13413    0.01784    0.15321    14.75193
N_gros Fe   2    2.00092    6.00001    0.74075   -0.00414    6.55369    0.11661    0.59229    16.00012    0.00012

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.51001    0.00480   -0.01692    -1.54594
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45466    0.02086   -0.03973    -1.49964


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00022
total gross spin  :                                                                           0.00022

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75424268   12.24563295   25.99987562   26.00000000   -0.00012438
  2  Fe   12.24586524   13.75425876   26.00012400   26.00000000    0.00012400
------------------------------------------------------------------------------
sum  :    26.00010792   25.99989171   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0002162    26.0001079     25.9998917
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5086097   |     26.00   |
|   Fe    |   2    | -1.5083935   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.17 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90801974
EBand:    -1493.62490826
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830798299        2574.39739833      -5008.26871120       -107.26151793
this is the total energy without -T S

free energy E-T S:     -2541.132830798299

corrected energy (E+E-T S)/2:     -2541.132830798299

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283080
estack     :       -2541.13283080
eav  ,deav :       -2541.13283080            0.00000000

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
SCF: 
SCF: iteration 27  dimension  1  last deviation u=  0.21E-04
SCF:               interpolated  new deviation  u=  0.41E-05  step p= 0.055
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75425903   12.24573834   25.99999737   26.00000000   -0.00000263
  2  Fe   12.24578493   13.75421732   26.00000225   26.00000000    0.00000225
------------------------------------------------------------------------------
sum  :    26.00004396   25.99995567   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000883    26.0000440     25.9999557
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085207   |     26.00   |
|   Fe    |   2    | -1.5084324   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19820352
calc_nv_erg: onsit exc0   :                  -106.47474502
calc_nv_erg: onsit envxc0 :                  -140.94544361
calc_nv_erg: onsit e0     :                 -1962.70158721
calc_nv_erg: offsite      :                    -0.26919511
calc_nv_erg: n*vc-11      :                 -1962.97078232
calc_nv_erg: n*vat        :                   -17.63508946
calc_nv_erg: offsit exc0  :                   -12.25424719
calc_nv_erg: offsit envxc0:                   -15.91927075
calc_nv_erg: n*excat      :                  -118.72899220
calc_nv_erg: n*vxcat      :                  -156.86471436
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135543
molpottogrid: EXC(at)            :                   118.72882853
molpottogrid: EXC                :                  -107.26151910
molpottogrid: n*VXC(n)           :                  -141.97792436
molpottogrid: n*VXC(at)          :                   156.86450165
molpottogrid: ENVXC              :                  -141.97813707
molpottogrid: Int(n*v)           :                    21.81100459
molpottogrid: Int(n*VCoulomb)    :                    -0.05127651
molpottogrid: Int(Z*VCoulomb)    :                     0.06542085
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312067
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246646
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.22 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.09 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.31 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.01 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360564    -3.2795283    -2.1025557    -2.1025557    -2.1025557
    -2.0468202    -2.0468202    -2.0468202    -0.4501814    -0.2927242
    -0.2927242    -0.2022779    -0.2022779    -0.2022779    -0.1372892
    -0.1372892    -0.1005767    -0.1005767    -0.1005767     0.2351357
     0.2351357     0.2351357     0.4427097     0.4427097     0.6070357
     1.0292651     1.0292651     1.0362845     1.0362845     1.0362845
     1.0947747     1.0947747     1.0947747     1.7705804     1.7705804
     1.7705804     1.8701352     2.2568588
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360542    -3.2795270    -2.1025536    -2.1025536    -2.1025536
    -2.0468189    -2.0468189    -2.0468189    -0.4501810    -0.2927228
    -0.2927228    -0.2022764    -0.2022764    -0.2022764    -0.1372876
    -0.1372876    -0.1005754    -0.1005754    -0.1005754     0.2351362
     0.2351362     0.2351362     0.4427107     0.4427107     0.6070364
     1.0292658     1.0292658     1.0362852     1.0362852     1.0362852
     1.0947755     1.0947755     1.0947755     1.7705812     1.7705812
     1.7705812     1.8701360     2.2568594
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360564,  ebmax=   2.9132875
 EFRANG: e1=  -0.1619823,  e2=  -0.1198416
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387981    -0.1388049  -0.1383835   0.42141D-03    173.682609
    -0.1387981    -0.1388007  -0.1387965   0.42141D-05    173.721536
    -0.1387981    -0.1387981  -0.1387981   0.42141D-07    173.722344
    -0.1387981    -0.1387981  -0.1387981   0.42141D-09    173.722554
 BANDWT: Density of states at E_f:   N(E_f) =  173.722554 states/Ha
 TETWTS: Fermi energy: -0.138798; 32.000000 electrons
         Band energy:   -41.716883350876, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13400    0.01784    0.15321    14.75180
N_gros Fe   1    2.00092    6.00001    0.74075   -0.00414    6.55356    0.11661    0.59229    15.99999   -0.00001

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51019   -0.00480    0.01692     1.54611
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00069    1.45483   -0.02086    0.03973     1.49981

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13401    0.01784    0.15321    14.75181
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55357    0.11661    0.59229    16.00001    0.00001

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.51006    0.00480   -0.01692    -1.54598
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45471    0.02086   -0.03973    -1.49969


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00013
total gross spin  :                                                                           0.00012

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75427805   12.24571635   25.99999439   26.00000000   -0.00000561
  2  Fe   12.24578293   13.75422230   26.00000523   26.00000000    0.00000523
------------------------------------------------------------------------------
sum  :    26.00006098   25.99993865   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001223    26.0000610     25.9999386
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085617   |     26.00   |
|   Fe    |   2    | -1.5084394   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90801157
EBand:    -1493.62489492
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830799278        2574.39739348      -5008.26870517       -107.26151910
this is the total energy without -T S

free energy E-T S:     -2541.132830799278

corrected energy (E+E-T S)/2:     -2541.132830799278

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283079
estack     :       -2541.13283079
estack     :       -2541.13283080
estack     :       -2541.13283080
estack     :       -2541.13283080
eav  ,deav :       -2541.13283080            0.00000000

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.69 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 28  dimension  2  last deviation u=  0.42E-05
SCF:               interpolated  new deviation  u=  0.40E-05  step p= 0.030
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75425965   12.24573760   25.99999725   26.00000000   -0.00000275
  2  Fe   12.24578470   13.75421767   26.00000238   26.00000000    0.00000238
------------------------------------------------------------------------------
sum  :    26.00004435   25.99995527   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0000891    26.0000444     25.9999553
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085220   |     26.00   |
|   Fe    |   2    | -1.5084330   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19820486
calc_nv_erg: onsit exc0   :                  -106.47474510
calc_nv_erg: onsit envxc0 :                  -140.94544372
calc_nv_erg: onsit e0     :                 -1962.70158689
calc_nv_erg: offsite      :                    -0.26919510
calc_nv_erg: n*vc-11      :                 -1962.97078199
calc_nv_erg: n*vat        :                   -17.63508944
calc_nv_erg: offsit exc0  :                   -12.25424717
calc_nv_erg: offsit envxc0:                   -15.91927073
calc_nv_erg: n*excat      :                  -118.72899227
calc_nv_erg: n*vxcat      :                  -156.86471445
 
 CPU   : calc_nv_erg: cpu time:           0.03 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135559
molpottogrid: EXC(at)            :                   118.72882860
molpottogrid: EXC                :                  -107.26151926
molpottogrid: n*VXC(n)           :                  -141.97792456
molpottogrid: n*VXC(at)          :                   156.86450174
molpottogrid: ENVXC              :                  -141.97813727
molpottogrid: Int(n*v)           :                    21.81100639
molpottogrid: Int(n*VCoulomb)    :                    -0.05127649
molpottogrid: Int(Z*VCoulomb)    :                     0.06542083
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.02 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312069
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246648
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360565    -3.2795282    -2.1025558    -2.1025558    -2.1025558
    -2.0468201    -2.0468201    -2.0468201    -0.4501814    -0.2927242
    -0.2927242    -0.2022779    -0.2022779    -0.2022779    -0.1372892
    -0.1372892    -0.1005767    -0.1005767    -0.1005767     0.2351357
     0.2351357     0.2351357     0.4427098     0.4427098     0.6070357
     1.0292651     1.0292651     1.0362845     1.0362845     1.0362845
     1.0947747     1.0947747     1.0947747     1.7705804     1.7705804
     1.7705804     1.8701352     2.2568589
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360541    -3.2795270    -2.1025535    -2.1025535    -2.1025535
    -2.0468189    -2.0468189    -2.0468189    -0.4501810    -0.2927228
    -0.2927228    -0.2022763    -0.2022763    -0.2022763    -0.1372876
    -0.1372876    -0.1005754    -0.1005754    -0.1005754     0.2351362
     0.2351362     0.2351362     0.4427108     0.4427108     0.6070364
     1.0292658     1.0292658     1.0362853     1.0362853     1.0362853
     1.0947755     1.0947755     1.0947755     1.7705812     1.7705812
     1.7705812     1.8701361     2.2568595
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360565,  ebmax=   2.9132876
 EFRANG: e1=  -0.1619823,  e2=  -0.1198415
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387981    -0.1388049  -0.1383835   0.42141D-03    173.682616
    -0.1387981    -0.1388007  -0.1387965   0.42141D-05    173.721443
    -0.1387981    -0.1387981  -0.1387981   0.42141D-07    173.722249
    -0.1387981    -0.1387981  -0.1387981   0.42141D-09    173.722438
 BANDWT: Density of states at E_f:   N(E_f) =  173.722438 states/Ha
 TETWTS: Fermi energy: -0.138798; 32.000000 electrons
         Band energy:   -41.716882587026, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13401    0.01784    0.15321    14.75180
N_gros Fe   1    2.00092    6.00001    0.74075   -0.00414    6.55356    0.11661    0.59229    16.00000   -0.00000

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51019   -0.00480    0.01692     1.54611
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00069    1.45483   -0.02086    0.03973     1.49981

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13401    0.01784    0.15321    14.75181
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55357    0.11661    0.59229    16.00000    0.00000

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.51006    0.00480   -0.01692    -1.54598
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45471    0.02086   -0.03973    -1.49969


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00013
total gross spin  :                                                                           0.00012

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.12 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75427947   12.24571755   25.99999702   26.00000000   -0.00000298
  2  Fe   12.24578101   13.75422160   26.00000260   26.00000000    0.00000260
------------------------------------------------------------------------------
sum  :    26.00006048   25.99993914   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001213    26.0000605     25.9999391
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085619   |     26.00   |
|   Fe    |   2    | -1.5084406   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90801047
EBand:    -1493.62489306
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830799346        2574.39739485      -5008.26870639       -107.26151926
this is the total energy without -T S

free energy E-T S:     -2541.132830799346

corrected energy (E+E-T S)/2:     -2541.132830799346

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283079
estack     :       -2541.13283080
estack     :       -2541.13283080
estack     :       -2541.13283080
estack     :       -2541.13283080
eav  ,deav :       -2541.13283080            0.00000000

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.68 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.68 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration 29  dimension  3  last deviation u=  0.41E-05
SCF:               interpolated  new deviation  u=  0.39E-05  step p= 0.360
SCF: 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75427742   12.24572076   25.99999818   26.00000000   -0.00000182
  2  Fe   12.24577991   13.75422153   26.00000144   26.00000000    0.00000144
------------------------------------------------------------------------------
sum  :    26.00005733   25.99994229   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001150    26.0000573     25.9999423
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5085567   |     26.00   |
|   Fe    |   2    | -1.5084416   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -4072.19823036
calc_nv_erg: onsit exc0   :                  -106.47474461
calc_nv_erg: onsit envxc0 :                  -140.94544307
calc_nv_erg: onsit e0     :                 -1962.70160600
calc_nv_erg: offsite      :                    -0.26919373
calc_nv_erg: n*vc-11      :                 -1962.97079973
calc_nv_erg: n*vat        :                   -17.63508738
calc_nv_erg: offsit exc0  :                   -12.25424668
calc_nv_erg: offsit envxc0:                   -15.91927009
calc_nv_erg: n*excat      :                  -118.72899129
calc_nv_erg: n*vxcat      :                  -156.86471316
 
 CPU   : calc_nv_erg: cpu time:           0.04 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -107.26135501
molpottogrid: EXC(at)            :                   118.72882762
molpottogrid: EXC                :                  -107.26151868
molpottogrid: n*VXC(n)           :                  -141.97792384
molpottogrid: n*VXC(at)          :                   156.86450045
molpottogrid: ENVXC              :                  -141.97813655
molpottogrid: Int(n*v)           :                    21.81099555
molpottogrid: Int(n*VCoulomb)    :                    -0.05127625
molpottogrid: Int(Z*VCoulomb)    :                     0.06542047
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3045.312076
erg_hart_0: Int(Z*VCoulomb) tot:         -3045.246655
 
 CPU   : make potential: cpu time:           0.05 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    89,    48,     2,     2) =    0.06835 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.10 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.32 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.3360564    -3.2795292    -2.1025557    -2.1025557    -2.1025557
    -2.0468211    -2.0468211    -2.0468211    -0.4501811    -0.2927242
    -0.2927242    -0.2022780    -0.2022780    -0.2022780    -0.1372897
    -0.1372897    -0.1005773    -0.1005773    -0.1005773     0.2351359
     0.2351359     0.2351359     0.4427097     0.4427097     0.6070358
     1.0292652     1.0292652     1.0362845     1.0362845     1.0362845
     1.0947747     1.0947747     1.0947747     1.7705804     1.7705804
     1.7705804     1.8701353     2.2568590
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
DIAGONALIZATION:   1.19% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   2
    -3.3360553    -3.2795257    -2.1025546    -2.1025546    -2.1025546
    -2.0468177    -2.0468177    -2.0468177    -0.4501806    -0.2927228
    -0.2927228    -0.2022766    -0.2022766    -0.2022766    -0.1372872
    -0.1372872    -0.1005749    -0.1005749    -0.1005749     0.2351365
     0.2351365     0.2351365     0.4427110     0.4427110     0.6070368
     1.0292662     1.0292662     1.0362855     1.0362855     1.0362855
     1.0947758     1.0947758     1.0947758     1.7705814     1.7705814
     1.7705814     1.8701364     2.2568598
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.3360564,  ebmax=   2.9132880
 EFRANG: e1=  -0.1619813,  e2=  -0.1198412
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1387981    -0.1388042  -0.1383828   0.42140D-03    173.680629
    -0.1387981    -0.1388000  -0.1387958   0.42140D-05    173.722078
    -0.1387981    -0.1387981  -0.1387981   0.42140D-07    173.721748
    -0.1387981    -0.1387981  -0.1387981   0.42140D-09    173.721877
 BANDWT: Density of states at E_f:   N(E_f) =  173.721877 states/Ha
 TETWTS: Fermi energy: -0.138798; 32.000000 electrons
         Band energy:   -41.716886457726, including Bloechl correction:-0.000963
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: spin:  2
 BANDWT: highest fully occupied band :    14
 BANDWT: lowest fully unoccupied band:    18
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 BANDWT: spin up   gap :    0.00000 eV
 BANDWT: spin down gap :    0.00000 eV
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.01 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   1    2.01163    6.03823    0.39656    0.00033    6.13396    0.01784    0.15321    14.75176
N_gros Fe   1    2.00092    6.00001    0.74074   -0.00414    6.55352    0.11661    0.59229    15.99995   -0.00005

S_net  Fe   1   -0.00027   -0.00356    0.02760    0.00003    1.51024   -0.00480    0.01692     1.54616
S_gros Fe   1    0.00005   -0.00159    0.02833   -0.00069    1.45488   -0.02086    0.03973     1.49986

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01163    6.03823    0.39656    0.00033    6.13406    0.01784    0.15321    14.75185
N_gros Fe   2    2.00092    6.00001    0.74074   -0.00414    6.55362    0.11661    0.59229    16.00005    0.00005

S_net  Fe   2    0.00027    0.00356   -0.02760   -0.00003   -1.51004    0.00480   -0.01692    -1.54596
S_gros Fe   2   -0.00005    0.00159   -0.02833    0.00068   -1.45469    0.02086   -0.03973    -1.49967


total net   electron number:                                                                  29.50361
total gross electron number:                                                                  32.00000    0.00000

total net   spin  :                                                                           0.00020
total gross spin  :                                                                           0.00019

------------------------------------------------------------------------

 
 CPU   : Kohn-Sham equation: cpu time:           0.13 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.01 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.13 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Fe   13.75428144   12.24566905   25.99995049   26.00000000   -0.00004951
  2  Fe   12.24581439   13.75423474   26.00004913   26.00000000    0.00004913
------------------------------------------------------------------------------
sum  :    26.00009583   25.99990379   51.99999962   52.00000000   -0.00000038
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       52.00    51.9999996      0.0001920    26.0000958     25.9999038
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Fe    |   1    |  1.5086124   |     26.00   |
|   Fe    |   2    | -1.5084204   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.18 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1451.90801674
EBand:    -1493.62490320
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     -2541.132830797565        2574.39741899      -5008.26873111       -107.26151868
this is the total energy without -T S

free energy E-T S:     -2541.132830797565

corrected energy (E+E-T S)/2:     -2541.132830797565

free energy should be force consistent,
except for Bloechl correction (if it applies)


------------------------------------------------------------------------

estack     :       -2541.13283080
estack     :       -2541.13283080
estack     :       -2541.13283080
estack     :       -2541.13283080
estack     :       -2541.13283080
eav  ,deav :       -2541.13283080            0.00000000

Total energy converged!


------------------------------------------------------------------------

 
 CPU   : fplo step: cpu time:           0.69 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.70 sec
 
SCF: 
SCF: iteration 30  dimension  3  last deviation u=  0.92E-05 NOT CONVERGED
SCF: 
SCF: no convergence of iterat because of too many iterations
TERMINATION: Normal : iterate: iteration steps exceeded
