------------------------------------------------------------------------
|                                                                      |
|    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                       |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
|   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: 14.00                                                  |
| sub  version: M-CPA                                                  |
| release     : 45                                                     |
|                                                                      |
------------------------------------------------------------------------
| date        : Mon Mar 10 10:23:24 2014                               |
| host        : unas                                                   |
------------------------------------------------------------------------
File =.sym exists!
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
    ={"14.00","M-CPA"};


    struct {char[*] hostname;char[*] date;char[*] by;} last_changes
    ={"unas","Mon Mar 10 10:21:13 2014","fedit (14.00-45-x86_64)"};

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


section structure_information{

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


    struct {int number;char[*] symbol;} spacegroup
    ={47,"PMMM"};

    int subgroupgenerators[*]={
    };

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

    real lattice_constants[3]={14,7,15
    };
    real axis_angles[3]={90.0000000000000,90.0000000000000,90.0000000000000
    };
    int max_L=4;
    int nsort=3;

    struct {char[2] element;real tau[3];} wyckoff_positions[nsort]
    ={
        {"Al",{3/4,0,0}}
        ,{"Fe",{0,1/2,0}}
        ,{"Ni",{1/2,1/2,0}}
    };

};


section structure_dependend{

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


    struct {char[2] element;real split;} initial_spin_split[nsort]
    ={
        {"Al",2.0}
        ,{"Fe",2.0}
        ,{"Ni",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[*]
    ={
        {"$~G",{0,0,0}}
        ,{"X",{1,0,0}}
        ,{"M",{1,1,0}}
        ,{"$~G",{0,0,0}}
        ,{"Y",{0,1,0}}
        ,{"M",{1,1,0}}
    };

};


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"};

    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
    ={t,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
    ={t,t,{0.0,0.0,1.0},{0,1,0},""
        ,{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)"};

    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;
};


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 {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;} topological_insulator
    ={f};


    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}
    };

};


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

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

------------------------------------------------------------------------
Unit of length    : Bohr radii
Spacegroup        :   47 - PMMM
Lattice constants : 14               7                15
Axis angles       : 90.0000000000000 90.0000000000000 90.0000000000000

               Wyckoff positions

Number of Wyckoff positions :    3
No.   Element   X          Y          Z
   1    Al      3/4        0          0
   2    Fe      0          1/2        0
   3    Ni      1/2        1/2        0

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

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

                   SYMMETRYGROUP

Space group      :  47 - PMMM
Point group      :   8 - D2H
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,
 for RTG lattices the operations refer to the corresponding
 STG unit cell!)


Group Generators      : 3
Index   rotation          translation      : symbol
 3:   (-X  ,-Y  ,+Z  ) + (0   ,0   ,0   )  :   C2(z)
 1:   (-X  ,+Y  ,-Z  ) + (0   ,0   ,0   )  :   C2(y)
32:   (-X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   I

Full Group Operations : 8
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)
32:   (-X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   I
33:   (+X  ,-Y  ,+Z  ) + (0   ,0   ,0   )  :   s(y)
34:   (-X  ,+Y  ,+Z  ) + (0   ,0   ,0   )  :   s(x)
35:   (+X  ,+Y  ,-Z  ) + (0   ,0   ,0   )  :   s(z)

                   TRANSLATION

lattice constants:  14.000000000000000     7.000000000000000      15.000000000000000
axis angles      :  90.000000000000000     90.000000000000000     90.000000000000000
bravais lattice  : SO
primitive to bravais transformation
      b1  : 1    0    0
      b2  : 0    1    0
      b3  : 0    0    1
unit vectors of primitive lattice (SO)
      u1  :  1.000000000000000      0.000000000000000      0.000000000000000
      u2  :  0.000000000000000      1.000000000000000      0.000000000000000
      u3  :  0.000000000000000      0.000000000000000      1.000000000000000
lattice vectors
      a1  :  14.000000000000000     0.000000000000000      0.000000000000000
      a2  :  0.000000000000000      7.000000000000000      0.000000000000000
      a3  :  0.000000000000000      0.000000000000000      15.000000000000000
reciprocial lattice vectors / 2*Pi
      g1  :  0.071428571428571      0.000000000000000      0.000000000000000
      g2  :  0.000000000000000      0.142857142857143      0.000000000000000
      g3  :  0.000000000000000      0.000000000000000      0.066666666666667


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

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

               Wyckoff positions
Number of Wyckoff positions :    3
No.   Element    X                      Y                      Z                      Concentration
   1    Al       0.750000000000000      0.000000000000000      0.000000000000000      1.000000000000000
   2    Fe       0.000000000000000      0.500000000000000      0.000000000000000      1.000000000000000
   3    Ni       0.500000000000000      0.500000000000000      0.000000000000000      1.000000000000000


                 Atom sites

Number of sites :    4
Number of real sites :    4
Number of nonempty real sites :    4
No.  Element WPS CPA-Block    X                      Y                      Z
   1   Al     1      1       -3.500000000000000      0.000000000000000      0.000000000000000
   2   Al     1      2        3.500000000000000      0.000000000000000      0.000000000000000
   3   Fe     2      3        0.000000000000000     -3.500000000000000      0.000000000000000
   4   Ni     3      4       -7.000000000000000     -3.500000000000000      0.000000000000000

Structure type: Crystal


Averaged WS radius :    4.44348 Bohr radii
Vuc                :           1470.000000000000000 Bohr radii


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

========================================================================
------------------------------------------------------------------------
Number of diferent sites (Naps) :     4
maximum atoms at one site       :     1
pointer ---    tau(1..3,1..nsite)    --- atoms
   1          -3.5000  0.0000  0.0000        1      isrt :    1
                                                    isa  :    1
   2           3.5000  0.0000  0.0000        1      isrt :    1
                                                    isa  :    2
   3           0.0000 -3.5000  0.0000        1      isrt :    2
                                                    isa  :    3
   4          -7.0000 -3.5000  0.0000        1      isrt :    3
                                                    isa  :    4
------------------------------------------------------------------------

 ------- mapping of sort onto site ------------
sort    1 site    1
sort    2 site    3
sort    3 site    4
 ----------------------------------------------
 ------- classification of sorts   ------------
number of inequivalent sites    3
icis     1 representing sort    1
icis     2 representing sort    2
icis     3 representing sort    3

number of inequivalent atoms    3
sort    1 representing sort    1
sort    2 representing sort    2
sort    3 representing sort    3
 ----------------------------------------------

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Al     1       200    0.100E-05   12.669667   1.000000  12.669667
 Fe     2       200    0.100E-05   12.267421   1.000000  12.267421
 Ni     3       200    0.100E-05   12.162379   1.000000  12.162379

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Al      13.00000    13.00000
   2    1    2      Al      13.00000    13.00000
   3    2    3      Fe      26.00000    26.00000
   4    3    4      Ni      28.00000    28.00000
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.638); N=(14); 1s: /  S2s Q=(0) P=(1);  S2p Q=(0) P=(1);  D3s Q=(0,3) P=(0.95,1.05);  D3p Q=(0,2.5) P=(1,0.97);  S3d Q=(3) P=(1.05);
    2 P=(0.62); N=(14); 1s2s2p: /  S3s Q=(0) P=(1);  S3p Q=(0) P=(1);  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);
    3 P=(0.6142); N=(14); 1s2s2p: /  S3s Q=(0) P=(1);  S3p Q=(0) P=(1);  D4s Q=(0,3.25) P=(0.92,0.87);  D3d Q=(0,3.167) P=(0.923,1.05);  S4p Q=(2.303) P=(1.07);
------------------------------------------------------------------------
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 14.00   0.6380   1.0000
    1 Al     2 2p      val      1   0.0000   0.0000 14.00   0.6380   1.0000
    1 Al     3 3s      val      1   0.0000   0.0000 14.00   0.6380   0.9500
    1 Al     4 4s      val      2   3.0000   0.0000 14.00   0.6380   1.0500
    1 Al     5 3p      val      1   0.0000   0.0000 14.00   0.6380   1.0000
    1 Al     6 4p      val      3   2.5000   0.0000 14.00   0.6380   0.9700
    1 Al     7 3d      val      2   3.0000   0.0000 14.00   0.6380   1.0500
    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
    3 Ni     1 1s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Ni     2 2s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Ni     3 2p      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Ni     1 3s      val      1   0.0000   0.0000 14.00   0.6142   1.0000
    3 Ni     2 3p      val      1   0.0000   0.0000 14.00   0.6142   1.0000
    3 Ni     3 4s      val      1   0.0000   0.0000 14.00   0.6142   0.9200
    3 Ni     4 5s      val      2   3.2500   0.0000 14.00   0.6142   0.8700
    3 Ni     5 3d      val      1   0.0000   0.0000 14.00   0.6142   0.9230
    3 Ni     6 4d      val      3   3.1670   0.0000 14.00   0.6142   1.0500
    3 Ni     7 4p      val      4   2.3030   0.0000 14.00   0.6142   1.0700
--------------------------------------------------------------------------

------------------------------------------------------------------------
|   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
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
Sort:   3 Element: Ni
------------------------------------------------------------------------
 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):     56.00000



 BZMESH:   343 irreducible k-points from   1728 ( 12 12 12 )

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

make_lattice: N1         9
make_lattice: N2         5
make_lattice: N3        10

 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                   :    0.41371
MAXIMUM RECIPROCIAL VECTOR NORM   :    3.49063
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:   1049

UNFOLD:------------------------------------------------------------------------
UNFOLD: 
UNFOLD: SCsites(Al   1):Al(1), Al(2)
UNFOLD: SCsites(Fe   2):Fe(3), Ni(4)
WARNING in MODULE UNFOLD(setupUnfold):
 Atoms in super cell site list are not identical. Is that what you want?
UNFOLD: 
UNFOLD:------------------------------------------------------------------------
DIMENSIONS OF MATRICES
valence matrix dimension                        72
core    matrix dimension                        12
max number of valence states per atom           19
max number of core    states per atom            5
max number of bands                             72
    number of k-points                         343
size of v-v coefficient matrix             3556224
size of c-v coefficient matrix              592704
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Al      1           1         1
    2  Al      2           2         1
    3  Fe      3           7         5
    4  Ni      8          12         5
              valence block
 site  El start_index  end_index  length 
    1  Al      1          17        17
    2  Al     18          34        17
    3  Fe     35          53        19
    4  Ni     54          72        19
------------------------------------------------------------------------

scalar relativistic calculation!


XC version :    9 - Perdew Wang 92               (LSDA)  


========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Al     1       200    0.100E-05   12.669667   1.000000  12.669667
 Fe     2       200    0.100E-05   12.267421   1.000000  12.267421
 Ni     3       200    0.100E-05   12.162379   1.000000  12.162379

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

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

 
 CPU   : densin: cpu time:           0.00 sec
 

END DENSITY LOADING
========================================================================
Maximum radial mesh radius :             12.669666987416706
Maximum LOI Cut-off radius :             25.339333974833412
Maximum of       pairs:  54

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Al    1      2.4749     2.4749         42                202             |
-----------------------------------------------------------------------------
|  Al    2      2.4749     2.4749         42                202             |
-----------------------------------------------------------------------------
|  Fe    3      2.4749     2.4749         42                202             |
-----------------------------------------------------------------------------
|  Ni    4      2.4749     2.4749         42                202             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Al   1   Al   1        50                     11             7.0000  25.2389|
-------------------------------------------------------------------------------
| Al   1   Al   2        44                      9             7.0000  25.2389|
-------------------------------------------------------------------------------
| Al   1   Fe   3        54                     11             4.9497  25.3279|
-------------------------------------------------------------------------------
| Al   1   Ni   4        54                     11             4.9497  25.3279|
-------------------------------------------------------------------------------
| Al   2   Al   2        50                     11             7.0000  25.2389|
-------------------------------------------------------------------------------
| Al   2   Fe   3        54                     11             4.9497  25.3279|
-------------------------------------------------------------------------------
| Al   2   Ni   4        54                     11             4.9497  25.3279|
-------------------------------------------------------------------------------
| Fe   3   Fe   3        50                     11             7.0000  25.2389|
-------------------------------------------------------------------------------
| Fe   3   Ni   4        44                      9             7.0000  25.2389|
-------------------------------------------------------------------------------
| Ni   4   Ni   4        50                     11             7.0000  25.2389|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
isa=   3
isa=   4
Total number of irreducible points:   7959
Total number of skipped     points:   2809
============================== 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  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     2p 1/2           -2.57235628  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     2p 3/2           -2.55614415  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3s 1/2           -0.28659285  7.679  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     4s 1/2           -0.49276140  8.487  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3p 1/2           -0.09694137  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3p 3/2           -0.09624539  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     4p 1/2           -0.31840941  7.841  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     4p 3/2           -0.31768405  7.841  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3d 3/2           -0.59183238  8.487  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3d 5/2           -0.59176757  8.487  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           -3.43437031  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3p 1/2           -2.23875046  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3p 3/2           -2.18168021  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4s 1/2           -0.19725313  7.226  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     5s 1/2           -1.04098925  6.845  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3d 3/2           -0.28712299  7.149  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3d 5/2           -0.28150143  7.149  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4d 3/2           -0.68206670  7.226  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4d 5/2           -0.68113311  7.226  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4p 1/2           -0.92932827  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4p 3/2           -0.92197726  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Ni     1s1 1/2        -301.08963055      none        core    3      |
------------------------------------------------------------------------
|  Ni     2s1 1/2         -35.99432576      none        core    3      |
------------------------------------------------------------------------
|  Ni     2p1 1/2         -31.43869965      none        core    3      |
------------------------------------------------------------------------
|  Ni     2p1 3/2         -30.79772764      none        core    3      |
------------------------------------------------------------------------
|  Ni     3s 1/2           -4.05890894  7.470  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     3p 1/2           -2.67204771  7.470  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     3p 3/2           -2.59043981  7.470  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4s 1/2           -0.21108223  6.873  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     5s 1/2           -0.58419156  6.499  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     3d 3/2           -0.34046915  6.895  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     3d 5/2           -0.33163229  6.895  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4d 3/2           -0.66537581  7.844  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4d 5/2           -0.66427324  7.844  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4p 1/2           -0.71565309  7.993  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4p 3/2           -0.70833271  7.993  14.000 valence   3      |
------------------------------------------------------------------------
==========       SCALARRELATIVISTIC ATOMIC ENERGIES           ==========
------------------------------------------------------------------------
|  Al     1s1             -55.27785854      none        core    1      |
------------------------------------------------------------------------
|  Al     2s               -3.95013390  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     2p               -2.56154819  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3s               -0.28659285  7.679  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     4s               -0.49276140  8.487  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3p               -0.09647738  8.083  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     4p               -0.31792584  7.841  14.000 valence   1      |
------------------------------------------------------------------------
|  Al     3d               -0.59179349  8.487  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               -3.43437031  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3p               -2.20070362  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4s               -0.19725313  7.226  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     5s               -1.04098925  6.845  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     3d               -0.28375006  7.149  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4d               -0.68150654  7.226  14.000 valence   2      |
------------------------------------------------------------------------
|  Fe     4p               -0.92442760  7.606  14.000 valence   2      |
------------------------------------------------------------------------
|  Ni     1s1            -301.08963055      none        core    3      |
------------------------------------------------------------------------
|  Ni     2s1             -35.99432576      none        core    3      |
------------------------------------------------------------------------
|  Ni     2p1             -31.01138497      none        core    3      |
------------------------------------------------------------------------
|  Ni     3s               -4.05890894  7.470  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     3p               -2.61764244  7.470  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4s               -0.21108223  6.873  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     5s               -0.58419156  6.499  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     3d               -0.33516703  6.895  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4d               -0.66471427  7.844  14.000 valence   3      |
------------------------------------------------------------------------
|  Ni     4p               -0.71077283  7.993  14.000 valence   3      |
------------------------------------------------------------------------
--------------------------------------------------
--------------------------------------------------
--------------------------------------------------
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           2.0037   1.7067    0.0000   0.0000     Core     1 |
------------------------------------------------------------------------
|  Al                2.0037   1.7067    0.0000   0.0000     Core     1 |
------------------------------------------------------------------------
|  Al  2s            6.9707   5.4507    0.0000   0.0000   Valence    1 |
|  Al  2p            8.1213   6.2888    6.6534   5.4190   Valence    1 |
|  Al  3s           10.0859   9.6573    0.0000   0.0000   Valence    1 |
|  Al  4s           11.1419  10.7329    0.0000   0.0000   Valence    1 |
|  Al  3p           10.6248  10.2354    9.9031   9.6115   Valence    1 |
|  Al  4p           10.4237   9.9831    9.4528   9.4635   Valence    1 |
|  Al  3d           10.9681  10.4793    9.5948   9.8933   Valence    1 |
------------------------------------------------------------------------
|  Al               11.1419  10.7329    9.9031   9.8933   Valence    1 |
------------------------------------------------------------------------
|  Fe  1s1           0.9927   0.8886    0.0000   0.0000     Core     2 |
|  Fe  2s1           2.7821   2.3506    0.0000   0.0000     Core     2 |
|  Fe  2p1           2.9207   2.4423    2.5729   2.1838     Core     2 |
------------------------------------------------------------------------
|  Fe                2.9207   2.4423    2.5729   2.1838     Core     2 |
------------------------------------------------------------------------
|  Fe  3s            7.4902   5.8954    0.0000   0.0000   Valence    2 |
|  Fe  3p            8.4559   6.8653    7.7365   6.0581   Valence    2 |
|  Fe  4s            9.6268   9.2777    0.0000   0.0000   Valence    2 |
|  Fe  5s            9.6036   9.2138    0.0000   0.0000   Valence    2 |
|  Fe  3d            9.3230   8.8774    8.8335   8.3769   Valence    2 |
|  Fe  4d            9.6224   9.2678    8.9240   8.7964   Valence    2 |
|  Fe  4p            9.9104   9.4401    9.4125   8.8476   Valence    2 |
------------------------------------------------------------------------
|  Fe                9.9104   9.4401    9.4125   8.8476   Valence    2 |
------------------------------------------------------------------------
|  Ni  1s1           0.9234   0.8304    0.0000   0.0000     Core     3 |
|  Ni  2s1           2.5573   2.1722    0.0000   0.0000     Core     3 |
|  Ni  2p1           2.6757   2.2493    2.3761   2.0199     Core     3 |
------------------------------------------------------------------------
|  Ni                2.6757   2.2493    2.3761   2.0199     Core     3 |
------------------------------------------------------------------------
|  Ni  3s            6.9538   5.4800    0.0000   0.0000   Valence    3 |
|  Ni  3p            8.0065   6.3690    7.3018   5.6507   Valence    3 |
|  Ni  4s            9.2233   8.8901    0.0000   0.0000   Valence    3 |
|  Ni  5s            9.1599   8.7486    0.0000   0.0000   Valence    3 |
|  Ni  3d            9.0241   8.5664    8.5761   8.0838   Valence    3 |
|  Ni  4d           10.3069   9.8646    9.5670   9.3535   Valence    3 |
|  Ni  4p           10.3558   9.8676    9.8625   9.2830   Valence    3 |
------------------------------------------------------------------------
|  Ni               10.3558   9.8676    9.8625   9.3535   Valence    3 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     2.92067187                      |
| max extension of valence states=    11.14189920                      |
| max extension of state         =    11.14189920                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.45 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.04 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.65 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =        6000
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: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Al    6.44852071    6.44852071   12.89704142   13.00000000   -0.10295858
  2  Al    6.44852071    6.44852071   12.89704142   13.00000000   -0.10295858
  3  Fe   13.01620608   13.01620608   26.03241216   26.00000000    0.03241216
  4  Ni   14.08675179   14.08675179   28.17350358   28.00000000    0.17350358
------------------------------------------------------------------------------
sum  :    39.99999929   39.99999929   79.99999859   80.00000000   -0.00000141
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       80.00    79.9999986      0.0000000    39.9999993     39.9999993
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Al    |   1    |  0.0000000   |     13.00   |
|   Al    |   2    |  0.0000000   |     13.00   |
|   Fe    |   3    |  0.0000000   |     26.00   |
|   Ni    |   4    |  0.0000000   |     28.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.05 sec
 
calc_nv_erg: onsit env    :                 -5217.97375497
calc_nv_erg: onsit exc0   :                  -149.16308447
calc_nv_erg: onsit envxc0 :                  -197.36888304
calc_nv_erg: onsit e0     :                 -2506.64778047
calc_nv_erg: offsite      :                    -0.50143072
calc_nv_erg: n*vc-11      :                 -2507.14921119
calc_nv_erg: n*vat        :                   -33.28911611
calc_nv_erg: offsit exc0  :                   -23.86088208
calc_nv_erg: offsit envxc0:                   -31.00962891
calc_nv_erg: n*excat      :                  -173.02396655
calc_nv_erg: n*vxcat      :                  -228.37851195
 
 CPU   : calc_nv_erg: cpu time:           0.95 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                  -149.77457570
molpottogrid: EXC(at)            :                   173.02397014
molpottogrid: EXC                :                  -149.77457211
molpottogrid: n*VXC(n)           :                  -198.16995381
molpottogrid: n*VXC(at)          :                   228.37851662
molpottogrid: ENVXC              :                  -198.16994913
molpottogrid: Int(n*v)           :                    39.56454354
molpottogrid: Int(n*VCoulomb)    :                     0.38502212
molpottogrid: Int(Z*VCoulomb)    :                    -0.19609319
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.63 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -3928.559407
erg_hart_0: Int(Z*VCoulomb) tot:         -3928.755500
 
 CPU   : make potential: cpu time:           1.63 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    55,    48,     4,     4) =    0.16896 MByte
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
 
 CPU   : LOICore one-center integrals: cpu time:           0.12 sec
 
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
 
 CPU   : LOIThree-center integrals: cpu time:           1.47 sec
 
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
real site    1
real site    2
real site    3
real site    4
 
 CPU   : LOIThree-center vc-integrals: cpu time:           1.04 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           2.64 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
z-Vector:        0.0000000         0.0000000         1.0000000
becomes :        0.0000000         0.0000000         1.0000000
x-Vector:        0.0000000         1.0000000         0.0000000
becomes :        1.0000000         0.0000000         0.0000000
DIAGONALIZATION:   0.29% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.9393369    -3.9393360    -3.8941991    -3.3072483    -2.5531061
    -2.5531054    -2.5491324    -2.5491257    -2.5490365    -2.5490321
    -2.4650921    -2.4633910    -2.4404409    -2.0835239    -2.0776776
    -2.0688742    -0.4026045    -0.3207246    -0.2875703    -0.2244911
    -0.2234915    -0.2073632    -0.1996413    -0.1903212    -0.1873787
    -0.1813724    -0.1811678    -0.1807678    -0.1783011    -0.1760743
    -0.0696762    -0.0467074    -0.0466434    -0.0120587     0.0556323
     0.0738782     0.0820489     0.1028416     0.1210724     0.1249292
     0.1668083     0.1928398     0.2104351     0.2687039     0.2713289
     0.2819482     0.2820727     0.3273013     0.3294754     0.3823605
     0.4206412     0.4207116     0.4522323     0.4839935     0.5412424
     0.5455494     0.5463754     0.5568907     0.5745555     0.5955164
     0.6450348     0.7002306     0.7638365     0.7646866     0.8123279
     0.8379681     0.8585600     1.0481536     1.0485652     1.0808983
     1.3692481     1.4591883
DIAGONALIZATION:   9.91% done
DIAGONALIZATION:  19.83% done
DIAGONALIZATION:  29.74% done
DIAGONALIZATION:  39.65% done
DIAGONALIZATION:  49.56% done
DIAGONALIZATION:  59.48% done
DIAGONALIZATION:  69.39% done
DIAGONALIZATION:  79.30% done
DIAGONALIZATION:  89.21% done
DIAGONALIZATION:  99.13% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.9393369,  ebmax=   1.5020655
 EFRANG: e1=  -0.1783011,  e2=  -0.1761288
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1773582    -0.1773670  -0.1773453   0.21723D-04   1115.557936
    -0.1773582    -0.1773583  -0.1773581   0.21723D-06   1117.398235
    -0.1773582    -0.1773583  -0.1773582   0.21723D-08   1117.424448
    -0.1773582    -0.1773582  -0.1773582   0.21723D-10   1117.430555
 BANDWT: Density of states at E_f:   N(E_f) = 1117.430555 states/Ha
 TETWTS: Fermi energy: -0.177358; 56.000000 electrons
         Band energy:   -93.45109174, including Bloechl correction:-0.000148
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    27
 BANDWT: lowest fully unoccupied band:    30
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.24 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    2.00372    6.00440    1.14228    0.00464    0.68152    0.02319    0.02754     9.88728
N_gros Al   1    1.99963    5.99974    1.39402    0.01397    1.32398   -0.00261    0.14123    10.86996   -0.13004

                    2s         2p         3s         4s         3p         4p         3d    
N_net  Al   2    2.00372    6.00440    1.14228    0.00464    0.68152    0.02319    0.02754     9.88728
N_gros Al   2    1.99963    5.99974    1.39402    0.01397    1.32398   -0.00261    0.14123    10.86996   -0.13004

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   3    2.01310    6.02684    0.37713    0.00011    6.67575    0.03827    0.04259    15.17380
N_gros Fe   3    1.99945    6.00334    0.68658   -0.00112    7.00458    0.14757    0.24736    16.08777    0.08777

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ni   4    2.00685    6.01987    0.39842    0.00043    8.80155    0.05485    0.06348    17.34544
N_gros Ni   4    1.99673    6.00400    0.71623   -0.00413    8.99181    0.14492    0.32275    18.17232    0.17232


total net   electron number:                                                                  52.29381
total gross electron number:                                                                  56.00000    0.00000


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

z-Vector:        0.0000000         0.0000000         1.0000000
becomes :        0.0000000         0.0000000         1.0000000
x-Vector:        0.0000000         1.0000000         0.0000000
becomes :        1.0000000         0.0000000         0.0000000
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   0.00% done ETA=N/A
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.03 sec   0.52% done ETA=5.73s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.04 sec   1.05% done ETA=3.82s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.05 sec   1.57% done ETA=3.18s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.06 sec   2.09% done ETA=2.87s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.21 sec   9.95% done ETA=2.11s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.41 sec  19.90% done ETA=2.06s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.61 sec  29.84% done ETA=2.04s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.81 sec  39.79% done ETA=2.04s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           1.02 sec  49.74% done ETA=2.05s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           1.22 sec  59.69% done ETA=2.04s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           1.42 sec  69.63% done ETA=2.04s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           1.62 sec  79.58% done ETA=2.04s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           1.82 sec  89.53% done ETA=2.03s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           2.02 sec  99.48% done ETA=2.03s

Band structure/band weights calculated !

 
 CPU   : Total KOHNSHAM bandstructure plot: cpu time:           2.03 sec
 
 
 CPU   : Kohn-Sham equation: cpu time:           4.96 sec
 
 
 CPU   : Net density: cpu time:           0.03 sec
 
 
 CPU   : Occupation numbers: cpu time:           1.03 sec
 
 
 CPU   : Overlap density: cpu time:           0.52 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Al    6.44852230    6.44852230   12.89704460   13.00000000   -0.10295540
  2  Al    6.44852230    6.44852230   12.89704460   13.00000000   -0.10295540
  3  Fe   13.01620767   13.01620767   26.03241533   26.00000000    0.03241533
  4  Ni   14.08674702   14.08674702   28.17349404   28.00000000    0.17349404
------------------------------------------------------------------------------
sum  :    39.99999929   39.99999929   79.99999859   80.00000000   -0.00000141
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       80.00    79.9999986      0.0000000    39.9999993     39.9999993
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Al    |   1    |  0.0000000   |     13.00   |
|   Al    |   2    |  0.0000000   |     13.00   |
|   Fe    |   3    |  0.0000000   |     26.00   |
|   Ni    |   4    |  0.0000000   |     28.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           1.58 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:    -1805.51514625
EBand:    -1898.96623799
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -3272.5621713331        3312.73208955      -6435.51968877       -149.77457211

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

estack     :       -3272.56217133
eav  ,deav :       -3272.56217133            0.00000000

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

 
 CPU   : fplo step: cpu time:          11.08 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:          11.10 sec
 
SCF: 
SCF: iteration  1  dimension  0  last deviation u=  0.84E-06 CONVERGED

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : total fplo calculation: cpu time:          11.11 sec
 
TERMINATION: Finished : SCF calculation
