------------------------------------------------------------------------
|                                                                      |
|    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: 22.00                                                  |
| sub  version: M-CPA                                                  |
| release     : 62                                                     |
|                                                                      |
------------------------------------------------------------------------
| compiled with ifort 1310                                             |
| compiled with own LAPACK copy                                        |
------------------------------------------------------------------------
|                                                                      |
------------------------------------------------------------------------
| date        : Sun Jul  3 17:52:26 2022                               |
| host        : unas                                                   |
------------------------------------------------------------------------

File =.in exists!
------------------------------------------------------------------------
Compound: Al example
------------------------------------------------------------------------
------------------------------------------------------------------------
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
    ={"22.00","M-CPA"};


    struct {char[*] hostname;char[*] date;char[*] by;} last_changes
    ={"unas","Wed Mar 31 15:03:27 2021","fplo (22.00-62)"};

    char[*] compound="Al example";
};


section structure_information{

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


    struct {char[*] number;char[*] setting;char[*] symbol;} spacegroup
    ={"225","default","FM3M"};

    int subgroupgenerators[*]={
    };

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

    real lattice_constants[3]={7.55,7.55,7.55
    };
    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=1;

    struct {char[2] element;real tau[3];} wyckoff_positions[nsort]
    ={
        {"Al",{0.,0.,0.}}
    };

};


section structure_dependend{

    struct {char[2] atom;real concentration;} concentrations[nsort]
    ={
        {"Al",1.0}
    };


    struct {char[2] element;real split;} initial_spin_split[nsort]
    ={
        {"Al",2.0}
    };


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


    struct {char[20] label;real kpoint[3];} special_sympoints[*]
    ={
        {"$~G",{0,0,0}}
        ,{"X",{1,0,0}}
        ,{"W",{1,1/2,0}}
        ,{"K",{3/4,3/4,0}}
        ,{"$~G",{0,0,0}}
        ,{"L",{1/2,1/2,1/2}}
        ,{"W",{1,1/2,0}}
        ,{"U",{1,1/4,1/4}}
        ,{"X",{1,0,0}}
    };

};


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
    ={1,f};


    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;

    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,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

    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
    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,"down"}
        ,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        : 225 - F m -3 m
Lattice constants : 7.55       7.55       7.55
Axis angles       : 90.        90.        90.

               Wyckoff positions

Number of Wyckoff positions :    1
No.   Element   X          Y          Z
   1    Al      0.         0.         0.

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

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

                   SYMMETRYGROUP

Space group      : 225, HM: F m -3 m, Hall: -F 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] :  7.550000000000000      7.550000000000000      7.550000000000000
lattice constants [Ang]:  3.995287941540000      3.995287941540000      3.995287941540000
axis angles            :  90.000000000000000     90.000000000000000     90.000000000000000
bravais lattice        : Face Centered Cubic
conventional to primitive transformation
      b1  : 0    1/2  1/2
      b2  : 1/2  0    1/2
      b3  : 1/2  1/2  0
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  :  0.000000000000000      3.775000000000000      3.775000000000000
      a2  :  3.775000000000000      0.000000000000000      3.775000000000000
      a3  :  3.775000000000000      3.775000000000000      0.000000000000000
reciprocal lattice vectors / 2*Pi
      g1  : -0.132450331125828      0.132450331125828      0.132450331125828
      g2  :  0.132450331125828     -0.132450331125828      0.132450331125828
      g3  :  0.132450331125828      0.132450331125828     -0.132450331125828

Volume (real cell) [aB^3] :  107.592218749999986
Volume (real cell) [Ang^3]:  15.943521882808749

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

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

               Wyckoff positions
Number of Wyckoff positions :    1
No.   Element    X                      Y                      Z                      Concentration
   1    Al       0.000000000000000      0.000000000000000      0.000000000000000      1.000000000000000


                 Atom sites

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

Structure type: Crystal


Averaged WS radius :    2.95051 Bohr radii
Vuc                :            107.592218749999986 Bohr radii


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

========================================================================
------------------------------------------------------------------------
Number of diferent sites (Naps) :     1
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
------------------------------------------------------------------------

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

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

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Al     1       200    0.100E-05    8.356605   1.000000   8.356605

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Al      13.00000    13.00000
BASIS DEFINITION:

INFORMATION: Next output is =.basdef as it result from fedit basis definitions.
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.638); N=(14);  1s : 2s2p / D3s Q=(0,3) P=(0.95,1.05); D3p Q=(0,2.5) P=(1,0.97); S3d Q=(3) P=(1.05);
------------------------------------------------------------------------
End  : content of =.basdef
------------------------------------------------------------------------
--------------------------------------------------------------------------
--------------------------------------------------------------------------
         Vatom-classes and ionicities
--------------------------------------------------------------------------
   sort     state           vat-class   Q      S     N       p        px
--------------------------------------------------------------------------
    1 Al     1 1s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Al     1 2s      val      1   0.0000   0.0000 ***** ********   0.0000
    1 Al     2 2p      val      1   0.0000   0.0000 ***** ********   0.0000
    1 Al     3 3s      val      1   0.0000   0.0000 ***** ********   0.0000
    1 Al     4 4s      val      1   0.0000   0.0000 ***** ********   0.0000
    1 Al     5 3p      val      1   0.0000   0.0000 ***** ********   0.0000
    1 Al     6 4p      val      1   0.0000   0.0000 ***** ********   0.0000
    1 Al     7 3d      val      1   0.0000   0.0000 ***** ********   0.0000
--------------------------------------------------------------------------

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

Number of occupied valence bands (averaged):     11.00000


AUTOSUBDIVISION: |ga|,|gb|,|gc|  =     0.22941070      0.22941070      0.22941070
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 =      0.0191      0.0191      0.0191

 BZMESH:    72 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 :       0.0833      0.0833     -0.0833         0         0         1      1.5000      1.5000     -1.5000
PREPGRADIENT:          2 :      -0.0833     -0.0833     -0.0833        -1        -1        -1     -1.5000     -1.5000     -1.5000
PREPGRADIENT:          3 :       0.0833     -0.0833     -0.0833        -1         0         0      1.5000     -1.5000     -1.5000
PREPGRADIENT:          4 :       0.0833     -0.0833      0.0833         0         1         0      1.5000     -1.5000      1.5000
PREPGRADIENT:          5 :      -0.0833     -0.0833      0.0833         0         0        -1     -1.5000     -1.5000      1.5000
PREPGRADIENT:          6 :      -0.0833      0.0833      0.0833         1         0         0     -1.5000      1.5000      1.5000
PREPGRADIENT:          7 :       0.0833      0.0833      0.0833         1         1         1      1.5000      1.5000      1.5000
PREPGRADIENT:          8 :      -0.0833      0.0833     -0.0833         0        -1         0     -1.5000      1.5000     -1.5000

 TETIRR:      1681 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                   :    0.60212
MAXIMUM RECIPROCAL VECTOR NORM    :    5.08034
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:    259

DIMENSIONS OF MATRICES
valence matrix dimension                        17
core    matrix dimension                         1
max number of valence states per atom           17
max number of core    states per atom            1
max number of bands                             17
    number of k-points                          72
size of v-v coefficient matrix               41616
size of c-v coefficient matrix                2448
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Al      1           1         1
              valence block
 site  El start_index  end_index  length 
    1  Al      1          17        17
------------------------------------------------------------------------

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:     -0.13245      0.13245      0.13245,  |g1|:      0.22941
ISO: g2:      0.13245     -0.13245      0.13245,  |g2|:      0.22941
ISO: g3:      0.13245      0.13245     -0.13245,  |g3|:      0.22941
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 
 Al     1       200    0.100E-05    8.356605   1.000000   8.356605

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

========================================================================
LOADING DENSITY from file =.dens

 
 CPU   : densin: cpu time:           0.00 sec
 

END DENSITY LOADING
========================================================================
Maximum radial mesh radius :              8.356604954364068
Maximum LOI Cut-off radius :             16.713209908728135
Maximum of       pairs: 176

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Al    1      2.6693     2.6693          9                176             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Al   1   Al   1       176                      9             5.3387  16.0160|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
Total number of irreducible points:    531
Total number of skipped     points:    146
============================== END   molinit============================== 


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

------------------------------------------------------------------------
==========         RELATIVISTIC ATOMIC ENERGIES               ==========
------------------------------------------------------------------------
| ATOM  ELECTRON           ENERGY      COMPRESSION     TYPE    SORT    |
------------------------------------------------------------------------
|  Al     1s1 1/2         -55.27785854      none        core    1      |
------------------------------------------------------------------------
|  Al     2s 1/2           -3.95013390 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     2p 1/2           -2.57235628 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     2p 3/2           -2.55614415 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3s 1/2           -0.28727951 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     4s 1/2            0.07163583 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3p 1/2           -0.09906164 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3p 3/2           -0.09838688 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     4p 1/2            0.16262348 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     4p 3/2            0.16319694 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3d 3/2            0.09037258 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3d 5/2            0.09037933 ******  ****** valence   1      |
------------------------------------------------------------------------
==========       SCALARRELATIVISTIC ATOMIC ENERGIES           ==========
------------------------------------------------------------------------
|  Al     1s1             -55.27785854      none        core    1      |
------------------------------------------------------------------------
|  Al     2s               -3.95013390 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     2p               -2.56154819 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3s               -0.28727951 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     4s                0.07163583 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3p               -0.09861180 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     4p                0.16300579 ******  ****** valence   1      |
------------------------------------------------------------------------
|  Al     3d                0.09037663 ******  ****** valence   1      |
------------------------------------------------------------------------
--------------------------------------------------
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 |
------------------------------------------------------------------------
|  Al  1s1           2.0016   1.7091    0.0000   0.0000     Core     1 |
------------------------------------------------------------------------
|  Al                2.0016   1.7091    0.0000   0.0000     Core     1 |
------------------------------------------------------------------------
|  Al  2s            6.9861   5.4494    0.0000   0.0000   Valence    1 |
|  Al  2p            8.1039   6.2853    6.6636   5.4199   Valence    1 |
|  Al  3s            8.3566   8.3566    0.0000   0.0000   Valence    1 |
|  Al  4s            8.3566   8.3566    0.0000   0.0000   Valence    1 |
|  Al  3p            8.3566   8.3566    8.3566   8.3566   Valence    1 |
|  Al  4p            8.3566   8.3566    8.3566   8.3566   Valence    1 |
|  Al  3d            8.3566   8.3566    8.3566   8.3566   Valence    1 |
------------------------------------------------------------------------
|  Al                8.3566   8.3566    8.3566   8.3566   Valence    1 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     2.00164122                      |
| max extension of valence states=     8.35660495                      |
| max extension of state         =     8.35660495                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.10 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.01 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.01 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =         600
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  Al    5.90280834    5.90280834   11.80561668   13.00000000   -1.19438332
------------------------------------------------------------------------------
sum  :     5.90280834    5.90280834   11.80561668   13.00000000   -1.19438332
------------------------------------------------------------------------------
WARNING in MODULE DENSITY(density_analysis):
 Total iteration step:     1
 Total ionicity deviates to much from zero !
 Check the calculation!
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       13.00    11.8056167      0.0000000     5.9028083      5.9028083
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Al    |   1    |  0.0000000   |     13.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                   132.39798279
calc_nv_erg: onsit exc0   :                   111.86287933
calc_nv_erg: onsit envxc0 :                   145.77444932
calc_nv_erg: onsit e0     :                 28227.48826114
calc_nv_erg: offsite      :                -30417.50411509
calc_nv_erg: n*vc-11      :                 -2190.01585395
calc_nv_erg: n*vat        :                  -506.12715359
calc_nv_erg: offsit exc0  :                  -132.77754063
calc_nv_erg: offsit envxc0:                  -173.37237845
calc_nv_erg: n*excat      :                   -20.91466130
calc_nv_erg: n*vxcat      :                   -27.59792914
 
 CPU   : calc_nv_erg: cpu time:           0.01 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -45.59281037
molpottogrid: EXC(at)            :                    38.34068012
molpottogrid: EXC                :                   -28.16679156
molpottogrid: n*VXC(n)           :                   -60.04501793
molpottogrid: n*VXC(at)          :                    50.24807301
molpottogrid: ENVXC              :                   -37.39487406
molpottogrid: Int(n*v)           :                -15313.75778592
molpottogrid: Int(n*VCoulomb)    :                    -9.89698464
molpottogrid: Int(Z*VCoulomb)    :                  1007.21457025
WARNING in MODULE MOLPOT(molpottogrid):
 Numerical inaccuracy in vxc/exc calculation! 
 maxerror= 0.2431E+001
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.01 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :           910.380437
erg_hart_0: Int(Z*VCoulomb) tot:          1917.595007
 
 CPU   : make potential: cpu time:           0.02 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   177,    48,     1,     1) =    0.03398 MByte
real site    1
real site    1
real site    1
real site    1
 
 CPU   : LOICore one-center integrals: cpu time:           0.00 sec
 
real site    1
real site    1
real site    1
real site    1
 
 CPU   : LOIThree-center integrals: cpu time:           0.09 sec
 
real site    1
real site    1
real site    1
real site    1
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.05 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.14 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   1.39% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
  -347.3182853  -344.3004448  -344.3004448  -343.1715673  -343.1715673
  -343.1715673  -342.7333698  -342.7333698  -342.7333698  -341.4404638
  -339.9530228  -339.1300270  -339.1300270  -339.1300270  -337.5045253
  -337.5045253  -337.5045253
DIAGONALIZATION:   9.72% done
DIAGONALIZATION:  19.44% done
DIAGONALIZATION:  29.17% done
DIAGONALIZATION:  38.89% done
DIAGONALIZATION:  48.61% done
DIAGONALIZATION:  58.33% done
DIAGONALIZATION:  68.06% done
DIAGONALIZATION:  77.78% done
DIAGONALIZATION:  87.50% done
DIAGONALIZATION:  97.22% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=-355.4449885,  ebmax=-337.5045253
 EFRANG: e1=-345.3316949,  e2=-343.1532467
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
  -343.9985587  -344.0028415-343.9810570   0.21784D-01      5.654505
  -343.9988345  -343.9989203-343.9987024   0.21784D-03      6.170315
  -343.9988344  -343.9988353-343.9988331   0.21784D-05      6.168801
  -343.9988344  -343.9988344-343.9988344   0.21785D-07      6.168785
  -343.9988344  -343.9988344-343.9988344   0.21782D-09      6.168694
 BANDWT: Density of states at E_f:   N(E_f) =    6.168694 states/Ha
 TETWTS: Fermi energy:**********; 11.000000 electrons
         Band energy: -3821.763998575327, including Bloechl correction:-0.083595
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :     3
 BANDWT: lowest fully unoccupied band:     8
 BANDWT: WARNING: Gap information is not reliable! Check DOS.
 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
                    2s         2p         3s         4s         3p         4p         3d    
N_net  Al   1   40.74318    4.96668  646.93025  367.30855  841.69611  519.96210   89.38347  2510.99035
N_gros Al   1   -0.28581   -0.14630   -3.21981    4.29843    1.35976    7.38315    1.61059    11.00000    0.00000


total net   electron number:                                                                2510.99035
total gross electron number:                                                                  11.00000    0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           0.02 sec
 
 
 CPU   : Net Occupation Numbers: cpu time:           0.00 sec
 
 
 CPU   : Net density: cpu time:           0.00 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.00 sec
 
 
 CPU   : Overlap density: cpu time:           0.03 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Al    5.90280838    5.90280838   11.80561675   13.00000000   -1.19438325
------------------------------------------------------------------------------
sum  :     5.90280838    5.90280838   11.80561675   13.00000000   -1.19438325
------------------------------------------------------------------------------
WARNING in MODULE DENSITY(density_analysis):
 Total iteration step:     1
 Total ionicity deviates to much from zero !
 Check the calculation!
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       13.00    11.8056168      0.0000000     5.9028084      5.9028084
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Al    |   1    |  0.0000000   |     13.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.04 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -787.61713838
EBand:    -4609.38113695
-T*S:          0.00000000
this is actually E_entropy= -T S

            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:     10767.621196784006       11078.10581977       -282.31783143        -28.16679156
this is the total energy without -T S

free energy E-T S:     10767.621196784006

corrected energy (E+E-T S)/2:     10767.621196784006

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


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

estack     :       10767.62119678
eav  ,deav :       10767.62119678            0.00000000

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

 
 CPU   : fplo step: cpu time:           0.22 sec
 
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           0.22 sec
 
best Tname=.dens_best

------------------------------------------------------------------------
Writing =.dens_best ...!
SCF: 
SCF: iteration  1  dimension  0  last deviation u=  0.40E-06 CONVERGED
best Fname=.dens

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : total fplo calculation: cpu time:           0.22 sec
 
TERMINATION: Finished : SCF calculation
