------------------------------------------------------------------------
|                                                                      |
|    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 10:23:02 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 10:17:46 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
    ={123,"P4/MMM"};

    int subgroupgenerators[*]={
    };

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

    real lattice_constants[3]={7,7,15
    };
    real axis_angles[3]={90.,90.,90.
    };
    int max_L=4;
    int nsort=2;

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

};


section structure_dependend{

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


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

};


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,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)"};

    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        :  123 - P4/MMM
Lattice constants : 7          7          15
Axis angles       : 90.        90.        90.

               Wyckoff positions

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

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

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

                   SYMMETRYGROUP

Space group      : 123 - P4/MMM
Point group      :  16 - D4H
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
14:   (-Y  ,+X  ,+Z  ) + (0   ,0   ,0   )  :   C1/4(z)
34:   (-X  ,+Y  ,+Z  ) + (0   ,0   ,0   )  :   s(x)
32:   (-X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   I

Full Group Operations : 16
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)
12:   (+Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy)
13:   (+Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   C3/4(z)
14:   (-Y  ,+X  ,+Z  ) + (0   ,0   ,0   )  :   C1/4(z)
15:   (-Y  ,-X  ,-Z  ) + (0   ,0   ,0   )  :   C2(x-y)
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)
44:   (-Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   s(xy)
45:   (-Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   S1/4(z)
46:   (+Y  ,-X  ,-Z  ) + (0   ,0   ,0   )  :   S3/4(z)
47:   (+Y  ,+X  ,+Z  ) + (0   ,0   ,0   )  :   s(x-y)

                   TRANSLATION

lattice constants:  7.000000000000000      7.000000000000000      15.000000000000000
axis angles      :  90.000000000000000     90.000000000000000     90.000000000000000
bravais lattice  : ST
primitive to bravais transformation
      b1  : 1    0    0
      b2  : 0    1    0
      b3  : 0    0    1
unit vectors of primitive lattice (ST)
      u1  :  1.000000000000000      0.000000000000000      0.000000000000000
      u2  :  0.000000000000000      1.000000000000000      0.000000000000000
      u3  :  0.000000000000000      0.000000000000000      1.000000000000000
lattice vectors
      a1  :  7.000000000000000      0.000000000000000      0.000000000000000
      a2  :  0.000000000000000      7.000000000000000      0.000000000000000
      a3  :  0.000000000000000      0.000000000000000      15.000000000000000
reciprocial lattice vectors / 2*Pi
      g1  :  0.142857142857143      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 :    2
No.   Element    X                      Y                      Z                      Concentration
   1    Al       0.000000000000000      0.000000000000000      0.000000000000000      1.000000000000000
   2    Fe       0.500000000000000      0.500000000000000      0.000000000000000      1.000000000000000


                 Atom sites

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

Structure type: Crystal


Averaged WS radius :    4.44348 Bohr radii
Vuc                :            735.000000000000000 Bohr radii


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

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

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

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

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

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Al      13.00000    13.00000
   2    2    2      Fe      26.00000    26.00000
------------------------------------------------------------------------
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);
------------------------------------------------------------------------
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
--------------------------------------------------------------------------

------------------------------------------------------------------------
|   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
------------------------------------------------------------------------

Number of occupied valence bands (averaged):     27.00000



 BZMESH:   196 irreducible k-points from   1728 ( 12 12 12 )

 TETIRR:      5184 inequivalent tetrahedra from     10368
------------------------------------------------------------------------

make_lattice: N1         5
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                   :    0.41016
MAXIMUM RECIPROCIAL VECTOR NORM   :    3.46074
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:    501

DIMENSIONS OF MATRICES
valence matrix dimension                        36
core    matrix dimension                         6
max number of valence states per atom           19
max number of core    states per atom            5
max number of bands                             36
    number of k-points                         196
size of v-v coefficient matrix              508032
size of c-v coefficient matrix               84672
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Al      1           1         1
    2  Fe      2           6         5
              valence block
 site  El start_index  end_index  length 
    1  Al      1          17        17
    2  Fe     18          36        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

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

========================================================================
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: 108

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Al    1      2.4749     2.4749         25                202             |
-----------------------------------------------------------------------------
|  Fe    2      2.4749     2.4749         25                202             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Al   1   Al   1        94                     14             7.0000  25.2389|
-------------------------------------------------------------------------------
| Al   1   Fe   2       108                     11             4.9497  25.3279|
-------------------------------------------------------------------------------
| Fe   2   Fe   2        94                     14             7.0000  25.2389|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
Total number of irreducible points:   2353
Total number of skipped     points:    815
============================== 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      |
------------------------------------------------------------------------
==========       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      |
------------------------------------------------------------------------
--------------------------------------------------
--------------------------------------------------
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 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| 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:           0.28 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.02 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.17 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =        1600
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    6.49706375    6.49706375   12.99412751   13.00000000   -0.00587249
  2  Fe   13.00293587   13.00293587   26.00587174   26.00000000    0.00587174
------------------------------------------------------------------------------
sum  :    19.49999962   19.49999962   38.99999925   39.00000000   -0.00000075
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       39.00    38.9999992      0.0000000    19.4999996     19.4999996
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Al    |   1    |  0.0000000   |     13.00   |
|   Fe    |   2    |  0.0000000   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.02 sec
 
calc_nv_erg: onsit env    :                 -2412.59978671
calc_nv_erg: onsit exc0   :                   -70.82443329
calc_nv_erg: onsit envxc0 :                   -93.70298282
calc_nv_erg: onsit e0     :                 -1157.83118357
calc_nv_erg: offsite      :                    -0.26459490
calc_nv_erg: n*vc-11      :                 -1158.09577847
calc_nv_erg: n*vat        :                   -16.55310464
calc_nv_erg: offsit exc0  :                   -11.84025711
calc_nv_erg: offsit envxc0:                   -15.38734547
calc_nv_erg: n*excat      :                   -82.66469040
calc_nv_erg: n*vxcat      :                  -109.09032829
 
 CPU   : calc_nv_erg: cpu time:           0.29 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -71.13596671
molpottogrid: EXC(at)            :                    82.66469254
molpottogrid: EXC                :                   -71.13596457
molpottogrid: n*VXC(n)           :                   -94.11096203
molpottogrid: n*VXC(at)          :                   109.09033108
molpottogrid: ENVXC              :                   -94.11095924
molpottogrid: Int(n*v)           :                    18.99381155
molpottogrid: Int(n*VCoulomb)    :                     0.07171817
molpottogrid: Int(Z*VCoulomb)    :                     0.03713541
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.11 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -1812.175582
erg_hart_0: Int(Z*VCoulomb) tot:         -1812.138446
 
 CPU   : make potential: cpu time:           0.42 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.61 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.47 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           1.12 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.51% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -3.9342369    -3.3110964    -2.5477466    -2.5440189    -2.5440189
    -2.0849573    -2.0849573    -2.0714774    -0.4032778    -0.2203366
    -0.1961413    -0.1835920    -0.1829284    -0.1786813    -0.1786813
    -0.0463222    -0.0463222     0.0632785     0.0862223     0.1252286
     0.1939062     0.2818399     0.2818399     0.3428022     0.3874532
     0.4253065     0.4253065     0.5484896     0.5597316     0.5597316
     0.7361280     0.7584322     0.7584322     1.0452325     1.2345984
     1.3678263
DIAGONALIZATION:   9.69% done
DIAGONALIZATION:  19.39% done
DIAGONALIZATION:  29.08% done
DIAGONALIZATION:  38.78% done
DIAGONALIZATION:  48.47% done
DIAGONALIZATION:  58.16% done
DIAGONALIZATION:  67.86% done
DIAGONALIZATION:  77.55% done
DIAGONALIZATION:  87.24% done
DIAGONALIZATION:  96.94% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -3.9342369,  ebmax=   1.5241471
 EFRANG: e1=  -0.1812302,  e2=  -0.1762169
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1783170    -0.1783225  -0.1782724   0.50133D-04    938.117958
    -0.1783170    -0.1783175  -0.1783170   0.50133D-06    949.954207
    -0.1783170    -0.1783170  -0.1783170   0.50133D-08    949.820758
    -0.1783170    -0.1783170  -0.1783170   0.50133D-10    949.819966
 BANDWT: Density of states at E_f:   N(E_f) =  949.819966 states/Ha
 TETWTS: Fermi energy: -0.178317; 27.000000 electrons
         Band energy:   -44.78295347, including Bloechl correction:-0.000140
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    13
 BANDWT: lowest fully unoccupied band:    16
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.06 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    2.00429    6.00465    1.13781    0.00538    0.74485    0.02403    0.03002     9.95102
N_gros Al   1    1.99969    5.99974    1.38736    0.01465    1.38392    0.00474    0.15188    10.94198   -0.05802

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Fe   2    2.01384    6.02738    0.34731    0.00009    6.66037    0.03651    0.04474    15.13024
N_gros Fe   2    1.99941    6.00330    0.66332   -0.00111    6.99098    0.14477    0.25735    16.05802    0.05802


total net   electron number:                                                                  25.08127
total gross electron number:                                                                  27.00000    0.00000


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

 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   0.00% done ETA=N/A
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   0.52% done ETA=1.91s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   1.05% done ETA=0.95s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   1.57% done ETA=0.64s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   2.09% done ETA=0.48s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.02 sec   2.62% done ETA=0.76s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.02 sec   3.14% done ETA=0.64s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.02 sec   3.66% done ETA=0.55s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.03 sec   4.19% done ETA=0.72s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.03 sec   4.71% done ETA=0.64s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.03 sec   5.24% done ETA=0.57s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.04 sec   6.81% done ETA=0.59s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.05 sec   8.38% done ETA=0.60s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.05 sec   9.95% done ETA=0.50s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.06 sec  10.99% done ETA=0.55s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.07 sec  12.57% done ETA=0.56s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.09 sec  19.90% done ETA=0.45s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.14 sec  29.84% done ETA=0.47s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.19 sec  39.79% done ETA=0.48s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.23 sec  49.74% done ETA=0.46s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.28 sec  59.69% done ETA=0.47s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.34 sec  69.63% done ETA=0.49s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.38 sec  79.58% done ETA=0.48s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.43 sec  89.53% done ETA=0.48s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.47 sec  99.48% done ETA=0.47s

Band structure/band weights calculated !

 
 CPU   : Total KOHNSHAM bandstructure plot: cpu time:           0.47 sec
 
 
 CPU   : Kohn-Sham equation: cpu time:           0.92 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.11 sec
 
 
 CPU   : Overlap density: cpu time:           0.24 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Al    6.49706183    6.49706183   12.99412366   13.00000000   -0.00587634
  2  Fe   13.00293780   13.00293780   26.00587559   26.00000000    0.00587559
------------------------------------------------------------------------------
sum  :    19.49999962   19.49999962   38.99999925   39.00000000   -0.00000075
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       39.00    38.9999992      0.0000000    19.4999996     19.4999996
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Al    |   1    |  0.0000000   |     13.00   |
|   Fe    |   2    |  0.0000000   |     26.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.36 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -836.41804449
EBand:     -881.20099796
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1512.3403893315        1528.95808185      -2970.16250661        -71.13596457

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

estack     :       -1512.34038933
eav  ,deav :       -1512.34038933            0.00000000

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

 
 CPU   : fplo step: cpu time:           2.87 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           2.88 sec
 
SCF: 
SCF: iteration  1  dimension  0  last deviation u=  0.75E-06 CONVERGED

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : total fplo calculation: cpu time:           2.88 sec
 
TERMINATION: Finished : SCF calculation
