------------------------------------------------------------------------
|                                                                      |
|    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        : Sun Mar  2 16:03:13 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","Sun Mar  2 16:02:49 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
    ={166,"RB3M"};

    int subgroupgenerators[*]={
    };

    struct {int type;char[*] description;} lengthunit
    ={2,"Angstroem"};

    real lattice_constants[3]={9.8425584337954,9.8425584337954,9.8425584337954
    };
    real axis_angles[3]={24.332713027325095,24.332713027325095,24.332713027325095
    };
    int max_L=4;
    int nsort=3;

    struct {char[2] element;real tau[3];} wyckoff_positions[nsort]
    ={
        {"Bi",{0.4,0.4,0.4}}
        ,{"Se",{0.,0.,0.}}
        ,{"Se",{0.2109,0.2109,0.2109}}
    };

};


section structure_dependend{

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


    struct {char[2] element;real split;} initial_spin_split[nsort]
    ={
        {"Bi",2.0}
        ,{"Se",2.0}
        ,{"Se",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[*]
    ={
        {"Z",{0,0,0.51549710817913}}
        ,{"F",{0.6848727749871,1.18623498499946,0.34366473878609}}
        ,{"$~G",{0,0,0}}
        ,{"L",{0.6848727749871,1.18623498499946,-0.17183236939304}}
    };

};


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
    ={f,f,{0.0,0.0,1.0},{1.0,0.0,0.0},""
        ,{1,"jmu"}
    };

};


section iteration_control{

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


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


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

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

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

};


section forces{

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


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

    logical force_in_each_step=f;
    logical approx_nodndL_ewald=f;

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

    int geomopt_sites[*]={
    };
};


section options{

    struct {int mspin;logical initial_spin_split;} spin
    ={1,f};


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

    real ex_field_strength=1;

    struct {int type;char[*] description;} relativistic
    ={3,"full 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
    ={t};


    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    : Angstroem
Spacegroup        :  166 - RB3M
Lattice constants : 9.8425584337954    9.8425584337954    9.8425584337954
Axis angles       : 24.332713027325095 24.332713027325095 24.332713027325095

               Wyckoff positions

Number of Wyckoff positions :    3
No.   Element   X          Y          Z
   1    Bi      0.4        0.4        0.4
   2    Se      0.         0.         0.
   3    Se      0.2109     0.2109     0.2109

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

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

                   SYMMETRYGROUP

Space group      : 166 - RB3M
Point group      :  24 - D3D(b)
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      : 2
Index   rotation          translation      : symbol
58:   (+Y  ,-X+Y,-Z  ) + (0   ,0   ,0   )  :   S5/6(z)
33:   (+X  ,+X-Y,+Z  ) + (0   ,0   ,0   )  :   s(90)

Full Group Operations : 12
Index   rotation          translation      : symbol
 0:   (+X  ,+Y  ,+Z  ) + (0   ,0   ,0   )  :   E
 1:   (-X  ,-X+Y,-Z  ) + (0   ,0   ,0   )  :   C2(90)
25:   (-X+Y,-X  ,+Z  ) + (0   ,0   ,0   )  :   C2/3(z)
26:   (-Y  ,+X-Y,+Z  ) + (0   ,0   ,0   )  :   C1/3(z)
28:   (+Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy[30])
31:   (+X-Y,-Y  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy[-30])
32:   (-X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   I
33:   (+X  ,+X-Y,+Z  ) + (0   ,0   ,0   )  :   s(90)
57:   (+X-Y,+X  ,-Z  ) + (0   ,0   ,0   )  :   S1/6(z)
58:   (+Y  ,-X+Y,-Z  ) + (0   ,0   ,0   )  :   S5/6(z)
60:   (-Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[30])
63:   (-X+Y,+Y  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[-30])

                   TRANSLATION

RTG as nonsimple STG-bravais lattice

lattice constants:  7.839821264653752      7.839821264653752      54.121756219816412
axis angles      :  90.000000000000000     90.000000000000000     120.000000000000000
bravais lattice  : RTG
primitive to bravais transformation
      b1  : 2/3  1/3  1/3
      b2  : -1/3 1/3  1/3
      b3  : -1/3 -2/3 1/3
unit vectors of primitive lattice (STG)
      u1  :  0.866025403784439     -0.500000000000000      0.000000000000000
      u2  :  0.000000000000000      1.000000000000000      0.000000000000000
      u3  :  0.000000000000000      0.000000000000000      1.000000000000000

RTG as simple bravais lattice

lattice constants:  18.599739809119157     18.599739809119157     18.599739809119157
axis angles      :  24.332713027325095     24.332713027325095     24.332713027325095
bravais lattice  : RTG
primitive to bravais transformation
      b1  : 1    0    0
      b2  : 0    1    0
      b3  : 0    0    1
unit vectors of primitive lattice (RTG)
      u1  :  0.243354098713102      0.000000000000000      0.969937514811925
      u2  : -0.121677049356551      0.210750831600612      0.969937514811925
      u3  : -0.121677049356551     -0.210750831600612      0.969937514811925
lattice vectors
      a1  :  4.526322917546396      0.000000000000000      18.040585406605469
      a2  : -2.263161458773198      3.919910632326876      18.040585406605469
      a3  : -2.263161458773198     -3.919910632326876      18.040585406605469
reciprocial lattice vectors / 2*Pi
      g1  :  0.147286589757509      0.000000000000000      0.018476857918994
      g2  : -0.073643294878754      0.127553928366780      0.018476857918994
      g3  : -0.073643294878754     -0.127553928366780      0.018476857918994


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

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

               Wyckoff positions

RTG as simple bravais lattice

Number of Wyckoff positions :    3
No.   Element    X                      Y                      Z                      Concentration
   1    Bi       0.400000000000000      0.400000000000000      0.400000000000000      1.000000000000000
   2    Se       0.000000000000000      0.000000000000000      0.000000000000000      1.000000000000000
   3    Se       0.210900000000000      0.210900000000000      0.210900000000000      1.000000000000000


RTG as nonsimple STG-bravais lattice

Number of Wyckoff positions :    3
No.   Element    X                      Y                      Z                      Concentration
   1    Bi       0.000000000000000      0.000000000000000      0.400000000000000      1.000000000000000
   2    Se       0.000000000000000      0.000000000000000      0.000000000000000      1.000000000000000
   3    Se       0.000000000000000      0.000000000000000      0.210900000000000      1.000000000000000

                 Atom sites

Number of sites :    5
Number of real sites :    5
Number of nonempty real sites :    5
No.  Element WPS CPA-Block    X                      Y                      Z
   1   Bi     1      1        0.000000000000000      0.000000000000000     21.648702487926567
   2   Bi     1      2        0.000000000000000      0.000000000000000    -21.648702487926567
   3   Se     2      3        0.000000000000000      0.000000000000000      0.000000000000000
   4   Se     3      4        0.000000000000000      0.000000000000000     11.414278386759282
   5   Se     3      5        0.000000000000000      0.000000000000000    -11.414278386759282

Structure type: Crystal


Averaged WS radius :    3.57914 Bohr radii
Vuc                :            960.270485794835622 Bohr radii


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

========================================================================
------------------------------------------------------------------------
Number of diferent sites (Naps) :     5
maximum atoms at one site       :     1
pointer ---    tau(1..3,1..nsite)    --- atoms
   1           0.0000  0.0000 21.6487        1      isrt :    1
                                                    isa  :    1
   2           0.0000  0.0000-21.6487        1      isrt :    1
                                                    isa  :    2
   3           0.0000  0.0000  0.0000        1      isrt :    2
                                                    isa  :    3
   4           0.0000  0.0000 11.4143        1      isrt :    3
                                                    isa  :    4
   5           0.0000  0.0000-11.4143        1      isrt :    3
                                                    isa  :    5
------------------------------------------------------------------------

 ------- mapping of sort onto site ------------
sort    1 site    2
sort    2 site    3
sort    3 site    5
 ----------------------------------------------
 ------- 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 
 Bi     1       200    0.100E-05    9.341446   1.000000   9.341446
 Se     2       200    0.100E-05    8.856652   1.000000   8.856652
 Se     3       200    0.100E-05    9.000651   1.000000   9.000651

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Bi      83.00000    83.00000
   2    1    2      Bi      83.00000    83.00000
   3    2    3      Se      34.00000    34.00000
   4    3    4      Se      34.00000    34.00000
   5    3    5      Se      34.00000    34.00000
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.681); N=(14); 1s2s2p3s3p3d4s4p4d4f: /  S5s Q=(0) P=(1);  S5p Q=(0) P=(0.9);  S5d Q=(0) P=(0.87);  D6s Q=(0,2.897) P=(0.86,0.97);  S6d Q=(4.669) P=(1);  D6p Q=(0,2.922) P=(1,1);
    2 P=(0.7); N=(14); 1s2s2p: /  S3s Q=(0) P=(1);  S3p Q=(0) P=(1);  S3d Q=(0) P=(1);  D4s Q=(0,2.989) P=(0.868,0.905);  D4p Q=(0,3.11) P=(0.95,0.942);  S4d Q=(4.235) P=(0.868);
    3 P=(0.7); N=(14); 1s2s2p: /  S3s Q=(0) P=(1);  S3p Q=(0) P=(1);  S3d Q=(0) P=(1);  D4s Q=(0,2.989) P=(0.868,0.905);  D4p Q=(0,3.11) P=(0.95,0.942);  S4d Q=(4.235) P=(0.868);
------------------------------------------------------------------------
End  : content of =.basdef
------------------------------------------------------------------------
--------------------------------------------------------------------------
--------------------------------------------------------------------------
         Vatom-classes and ionicities
--------------------------------------------------------------------------
   sort     state           vat-class   Q      S     N       p        px
--------------------------------------------------------------------------
    1 Bi     1 1s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     2 2s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     3 2p 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     4 2p 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     5 3s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     6 3p 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     7 3p 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     8 3d 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     9 3d 5/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    10 4s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    11 4p 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    12 4p 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    13 4d 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    14 4d 5/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    15 4f 5/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi    16 4f 7/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Bi     1 5s 1/2  val      1   0.0000   0.0000 14.00   0.6810   1.0000
    1 Bi     2 5p 1/2  val      1   0.0000   0.0000 14.00   0.6810   0.9000
    1 Bi     3 5p 3/2  val      1   0.0000   0.0000 14.00   0.6810   0.9000
    1 Bi     4 5d 3/2  val      1   0.0000   0.0000 14.00   0.6810   0.8700
    1 Bi     5 5d 5/2  val      1   0.0000   0.0000 14.00   0.6810   0.8700
    1 Bi     6 6s 1/2  val      1   0.0000   0.0000 14.00   0.6810   0.8600
    1 Bi     7 7s 1/2  val      2   2.8970   0.0000 14.00   0.6810   0.9700
    1 Bi     8 6d 3/2  val      3   4.6690   0.0000 14.00   0.6810   1.0000
    1 Bi     9 6d 5/2  val      3   4.6690   0.0000 14.00   0.6810   1.0000
    1 Bi    10 6p 1/2  val      1   0.0000   0.0000 14.00   0.6810   1.0000
    1 Bi    11 6p 3/2  val      1   0.0000   0.0000 14.00   0.6810   1.0000
    1 Bi    12 7p 1/2  val      4   2.9220   0.0000 14.00   0.6810   1.0000
    1 Bi    13 7p 3/2  val      4   2.9220   0.0000 14.00   0.6810   1.0000
    2 Se     1 1s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Se     2 2s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Se     3 2p 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Se     4 2p 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    2 Se     1 3s 1/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    2 Se     2 3p 1/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    2 Se     3 3p 3/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    2 Se     4 3d 3/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    2 Se     5 3d 5/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    2 Se     6 4s 1/2  val      1   0.0000   0.0000 14.00   0.7000   0.8680
    2 Se     7 5s 1/2  val      2   2.9890   0.0000 14.00   0.7000   0.9050
    2 Se     8 4p 1/2  val      1   0.0000   0.0000 14.00   0.7000   0.9500
    2 Se     9 4p 3/2  val      1   0.0000   0.0000 14.00   0.7000   0.9500
    2 Se    10 5p 1/2  val      3   3.1100   0.0000 14.00   0.7000   0.9420
    2 Se    11 5p 3/2  val      3   3.1100   0.0000 14.00   0.7000   0.9420
    2 Se    12 4d 3/2  val      4   4.2350   0.0000 14.00   0.7000   0.8680
    2 Se    13 4d 5/2  val      4   4.2350   0.0000 14.00   0.7000   0.8680
    3 Se     1 1s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Se     2 2s 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Se     3 2p 1/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Se     4 2p 3/2  core     1   0.0000   0.0000  0.00   0.0000   0.0000
    3 Se     1 3s 1/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    3 Se     2 3p 1/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    3 Se     3 3p 3/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    3 Se     4 3d 3/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    3 Se     5 3d 5/2  val      1   0.0000   0.0000 14.00   0.7000   1.0000
    3 Se     6 4s 1/2  val      1   0.0000   0.0000 14.00   0.7000   0.8680
    3 Se     7 5s 1/2  val      2   2.9890   0.0000 14.00   0.7000   0.9050
    3 Se     8 4p 1/2  val      1   0.0000   0.0000 14.00   0.7000   0.9500
    3 Se     9 4p 3/2  val      1   0.0000   0.0000 14.00   0.7000   0.9500
    3 Se    10 5p 1/2  val      3   3.1100   0.0000 14.00   0.7000   0.9420
    3 Se    11 5p 3/2  val      3   3.1100   0.0000 14.00   0.7000   0.9420
    3 Se    12 4d 3/2  val      4   4.2350   0.0000 14.00   0.7000   0.8680
    3 Se    13 4d 5/2  val      4   4.2350   0.0000 14.00   0.7000   0.8680
--------------------------------------------------------------------------

------------------------------------------------------------------------
|   OCCUPATION NUMBERS OF CORE STATES FOR CRYSTAL CALCULATION          |
------------------------------------------------------------------------
Sort:   1 Element: Bi
------------------------------------------------------------------------
 State   J     Occu   J_z=  -7/2   -5/2   -3/2   -1/2   1/2    3/2    5/2    7/2
  1:1s  1/2     2.00   :                        1.00   1.00
  2:2s  1/2     2.00   :                        1.00   1.00
  3:2p  1/2     2.00   :                        1.00   1.00
  4:2p  3/2     4.00   :                 1.00   1.00   1.00   1.00
  5:3s  1/2     2.00   :                        1.00   1.00
  6:3p  1/2     2.00   :                        1.00   1.00
  7:3p  3/2     4.00   :                 1.00   1.00   1.00   1.00
  8:3d  3/2     4.00   :                 1.00   1.00   1.00   1.00
  9:3d  5/2     6.00   :          1.00   1.00   1.00   1.00   1.00   1.00
 10:4s  1/2     2.00   :                        1.00   1.00
 11:4p  1/2     2.00   :                        1.00   1.00
 12:4p  3/2     4.00   :                 1.00   1.00   1.00   1.00
 13:4d  3/2     4.00   :                 1.00   1.00   1.00   1.00
 14:4d  5/2     6.00   :          1.00   1.00   1.00   1.00   1.00   1.00
 15:4f  5/2     6.00   :          1.00   1.00   1.00   1.00   1.00   1.00
 16:4f  7/2     8.00   :   1.00   1.00   1.00   1.00   1.00   1.00   1.00   1.00
Sort:   2 Element: Se
------------------------------------------------------------------------
 State   J     Occu   J_z=  -7/2   -5/2   -3/2   -1/2   1/2    3/2    5/2    7/2
  1:1s  1/2     2.00   :                        1.00   1.00
  2:2s  1/2     2.00   :                        1.00   1.00
  3:2p  1/2     2.00   :                        1.00   1.00
  4:2p  3/2     4.00   :                 1.00   1.00   1.00   1.00
Sort:   3 Element: Se
------------------------------------------------------------------------
 State   J     Occu   J_z=  -7/2   -5/2   -3/2   -1/2   1/2    3/2    5/2    7/2
  1:1s  1/2     2.00   :                        1.00   1.00
  2:2s  1/2     2.00   :                        1.00   1.00
  3:2p  1/2     2.00   :                        1.00   1.00
  4:2p  3/2     4.00   :                 1.00   1.00   1.00   1.00
------------------------------------------------------------------------

Number of occupied valence bands (averaged):    118.00000



 BZMESH:   189 irreducible k-points from   1728 ( 12 12 12 )

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

make_lattice: N1        17
make_lattice: N2        17
make_lattice: N3        17

 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                   :    0.60787
MAXIMUM RECIPROCIAL VECTOR NORM   :    5.36896
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:   2509

DIMENSIONS OF MATRICES
valence matrix dimension                       220
core    matrix dimension                       150
max number of valence states per atom           44
max number of core    states per atom           60
max number of bands                            220
    number of k-points                         189
size of v-v coefficient matrix            18295200
size of c-v coefficient matrix            12474000
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Bi      1          60        60
    2  Bi     61         120        60
    3  Se    121         130        10
    4  Se    131         140        10
    5  Se    141         150        10
              valence block
 site  El start_index  end_index  length 
    1  Bi      1          44        44
    2  Bi     45          88        44
    3  Se     89         132        44
    4  Se    133         176        44
    5  Se    177         220        44
------------------------------------------------------------------------

full relativistic calculation!

Quantization axis (magnetic field) along: (   0.00000,   0.00000,   1.00000)
Euler angles: alpha=   0.00000 beta=   0.00000 gamma=   0.00000
Quan.-axis becomes:                     : (   0.00000,   0.00000,   1.00000)


s=1/2 Wigner D-function:                : (   1.00000,   0.00000) (   0.00000,   0.00000) 
                                        : (   0.00000,   0.00000) (   1.00000,   0.00000) 



XC version :    9 - Perdew Wang 92               (LSDA)  

TI: 
TI: 
TI: 
TI: System can have Z2 invariant.
TI: 
TI: 
TI: G1=      0.925428936709       0.000000000000       0.116093522199
TI: G2=     -0.462714468354       0.801444968587       0.116093522199
TI: G3=     -0.462714468354      -0.801444968587       0.116093522199
TI: 
TI: iGamma for nu1:  0 1 0 1 0 1 0 1
TI: iGamma for nu2:  0 0 1 1 0 0 1 1
TI: iGamma for nu3:  0 0 0 0 1 1 1 1
TI: Gamma[000]=2pi/a*[      0.000000000000       0.000000000000       0.000000000000 ]
TI: Gamma[100]=2pi/a*[      1.369746123431       0.000000000000       0.171832374892 ]
TI: Gamma[010]=2pi/a*[     -0.684873061716       1.186234939627       0.171832374892 ]
TI: Gamma[110]=2pi/a*[      0.684873061716       1.186234939627       0.343664749783 ]
TI: Gamma[001]=2pi/a*[     -0.684873061716      -1.186234939627       0.171832374892 ]
TI: Gamma[101]=2pi/a*[      0.684873061716      -1.186234939627       0.343664749783 ]
TI: Gamma[011]=2pi/a*[     -1.369746123431       0.000000000000       0.343664749783 ]
TI: Gamma[111]=2pi/a*[      0.000000000000       0.000000000000       0.515497124675 ]
TI: 

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Bi     1       200    0.100E-05    9.341446   1.000000   9.341446
 Se     2       200    0.100E-05    8.856652   1.000000   8.856652
 Se     3       200    0.100E-05    9.000651   1.000000   9.000651

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

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

 
 CPU   : densin: cpu time:           0.01 sec
 

END DENSITY LOADING
========================================================================
Maximum radial mesh radius :              9.341446224158323
Maximum LOI Cut-off radius :             18.682892448316647
Maximum of       pairs:  31

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Bi    1      2.7202     2.7202         32                140             |
-----------------------------------------------------------------------------
|  Bi    2      2.7202     2.7202         32                140             |
-----------------------------------------------------------------------------
|  Se    3      2.8942     2.8942         32                140             |
-----------------------------------------------------------------------------
|  Se    4      2.7202     2.7202         32                143             |
-----------------------------------------------------------------------------
|  Se    5      2.7202     2.7202         32                143             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Bi   1   Bi   1        24                      4             7.8398  18.5997|
-------------------------------------------------------------------------------
| Bi   1   Bi   2        31                      7             8.5183  17.8441|
-------------------------------------------------------------------------------
| Bi   1   Se   3        27                      7             5.7884  18.4613|
-------------------------------------------------------------------------------
| Bi   1   Se   4        31                      7             9.0235  18.0907|
-------------------------------------------------------------------------------
| Bi   1   Se   5        27                      7             5.4403  18.3551|
-------------------------------------------------------------------------------
| Bi   2   Bi   2        24                      4             7.8398  18.5997|
-------------------------------------------------------------------------------
| Bi   2   Se   3        27                      7             5.7884  18.4613|
-------------------------------------------------------------------------------
| Bi   2   Se   4        27                      7             5.4403  18.3551|
-------------------------------------------------------------------------------
| Bi   2   Se   5        31                      7             9.0235  18.0907|
-------------------------------------------------------------------------------
| Se   3   Se   3        24                      4             7.8398  18.5997|
-------------------------------------------------------------------------------
| Se   3   Se   4        31                      7             8.0247  17.7391|
-------------------------------------------------------------------------------
| Se   3   Se   5        31                      7             8.0247  17.7391|
-------------------------------------------------------------------------------
| Se   4   Se   4        24                      4             7.8398  18.5997|
-------------------------------------------------------------------------------
| Se   4   Se   5        30                      7             6.5888  17.8618|
-------------------------------------------------------------------------------
| Se   5   Se   5        24                      4             7.8398  18.5997|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
isa=   3
isa=   4
isa=   5
Total number of irreducible points:   7533
Total number of skipped     points:   1447
============================== END   molinit============================== 


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

------------------------------------------------------------------------
==========         RELATIVISTIC ATOMIC ENERGIES               ==========
------------------------------------------------------------------------
| ATOM  ELECTRON           ENERGY      COMPRESSION     TYPE    SORT    |
------------------------------------------------------------------------
|  Bi     1s1 1/2       -3324.01728836      none        core    1      |
------------------------------------------------------------------------
|  Bi     2s1 1/2        -596.71768950      none        core    1      |
------------------------------------------------------------------------
|  Bi     2p1 1/2        -573.41216050      none        core    1      |
------------------------------------------------------------------------
|  Bi     2p1 3/2        -488.23640412      none        core    1      |
------------------------------------------------------------------------
|  Bi     3s1 1/2        -143.98078596      none        core    1      |
------------------------------------------------------------------------
|  Bi     3p1 1/2        -133.44107255      none        core    1      |
------------------------------------------------------------------------
|  Bi     3p1 3/2        -114.37345446      none        core    1      |
------------------------------------------------------------------------
|  Bi     3d1 3/2         -97.07070015      none        core    1      |
------------------------------------------------------------------------
|  Bi     3d1 5/2         -93.02610210      none        core    1      |
------------------------------------------------------------------------
|  Bi     4s1 1/2         -32.99026235      none        core    1      |
------------------------------------------------------------------------
|  Bi     4p1 1/2         -28.41090923      none        core    1      |
------------------------------------------------------------------------
|  Bi     4p1 3/2         -23.70234511      none        core    1      |
------------------------------------------------------------------------
|  Bi     4d1 3/2         -16.24688646      none        core    1      |
------------------------------------------------------------------------
|  Bi     4d1 5/2         -15.36819322      none        core    1      |
------------------------------------------------------------------------
|  Bi     4f1 5/2          -5.68133029      none        core    1      |
------------------------------------------------------------------------
|  Bi     4f1 7/2          -5.47941082      none        core    1      |
------------------------------------------------------------------------
|  Bi     5s 1/2           -5.75703599  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     5p 1/2           -4.16385612  5.725  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     5p 3/2           -3.24875888  5.725  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     5d 3/2           -1.03269085  5.535  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     5d 5/2           -0.92202316  5.535  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     6s 1/2           -0.51609333  5.471  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     7s 1/2           -0.52151631  6.171  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     6d 3/2           -1.09694429  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     6d 5/2           -1.07570426  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     6p 1/2           -0.20639899  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     6p 3/2           -0.12901779  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     7p 1/2           -0.38055388  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Bi     7p 3/2           -0.31792866  6.362  14.000 valence   1      |
------------------------------------------------------------------------
|  Se     1s1 1/2        -458.60953465      none        core    2      |
------------------------------------------------------------------------
|  Se     2s1 1/2         -58.94139629      none        core    2      |
------------------------------------------------------------------------
|  Se     2p1 1/2         -52.92871036      none        core    2      |
------------------------------------------------------------------------
|  Se     2p1 3/2         -51.39713106      none        core    2      |
------------------------------------------------------------------------
|  Se     3s 1/2           -7.80864003  6.200  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     3p 1/2           -5.75215660  6.200  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     3p 3/2           -5.53591424  6.200  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     3d 3/2           -1.97728169  6.200  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     3d 5/2           -1.94434014  6.200  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     4s 1/2           -0.63924412  5.381  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     5s 1/2           -0.67460748  5.611  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     4p 1/2           -0.24838552  5.890  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     4p 3/2           -0.23358695  5.890  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     5p 1/2           -0.54523977  5.840  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     5p 3/2           -0.53572847  5.840  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     4d 3/2           -1.22868339  5.381  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     4d 5/2           -1.22536424  5.381  14.000 valence   2      |
------------------------------------------------------------------------
|  Se     1s1 1/2        -458.60953465      none        core    3      |
------------------------------------------------------------------------
|  Se     2s1 1/2         -58.94139629      none        core    3      |
------------------------------------------------------------------------
|  Se     2p1 1/2         -52.92871036      none        core    3      |
------------------------------------------------------------------------
|  Se     2p1 3/2         -51.39713106      none        core    3      |
------------------------------------------------------------------------
|  Se     3s 1/2           -7.80864003  6.300  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     3p 1/2           -5.75215660  6.300  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     3p 3/2           -5.53591424  6.300  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     3d 3/2           -1.97728169  6.300  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     3d 5/2           -1.94434015  6.300  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     4s 1/2           -0.63937252  5.469  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     5s 1/2           -0.67898671  5.702  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     4p 1/2           -0.24882194  5.985  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     4p 3/2           -0.23407710  5.985  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     5p 1/2           -0.55087656  5.935  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     5p 3/2           -0.54158087  5.935  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     4d 3/2           -1.22920125  5.469  14.000 valence   3      |
------------------------------------------------------------------------
|  Se     4d 5/2           -1.22589167  5.469  14.000 valence   3      |
------------------------------------------------------------------------
--------------------------------------------------
--------------------------------------------------
--------------------------------------------------
------------------------------------------------------------------------
  ATOM  ELECTRON     J_z   <Sigma_z>
------------------------------------------------------------------------
|  Bi     1s1 1/2   -1/2         -0.932959                             |
------------------------------------------------------------------------
|  Bi     1s1 1/2    1/2          0.932959                             |
------------------------------------------------------------------------
|  Bi     2s1 1/2   -1/2         -0.984508                             |
------------------------------------------------------------------------
|  Bi     2s1 1/2    1/2          0.984508                             |
------------------------------------------------------------------------
|  Bi     2p1 1/2   -1/2          0.348893                             |
------------------------------------------------------------------------
|  Bi     2p1 1/2    1/2         -0.348893                             |
------------------------------------------------------------------------
|  Bi     2p1 3/2   -3/2         -0.991818                             |
------------------------------------------------------------------------
|  Bi     2p1 3/2   -1/2         -0.330606                             |
------------------------------------------------------------------------
|  Bi     2p1 3/2    1/2          0.330606                             |
------------------------------------------------------------------------
|  Bi     2p1 3/2    3/2          0.991818                             |
------------------------------------------------------------------------
|  Bi     3s1 1/2   -1/2         -0.994779                             |
------------------------------------------------------------------------
|  Bi     3s1 1/2    1/2          0.994779                             |
------------------------------------------------------------------------
|  Bi     3p1 1/2   -1/2          0.338522                             |
------------------------------------------------------------------------
|  Bi     3p1 1/2    1/2         -0.338522                             |
------------------------------------------------------------------------
|  Bi     3p1 3/2   -3/2         -0.997224                             |
------------------------------------------------------------------------
|  Bi     3p1 3/2   -1/2         -0.332408                             |
------------------------------------------------------------------------
|  Bi     3p1 3/2    1/2          0.332408                             |
------------------------------------------------------------------------
|  Bi     3p1 3/2    3/2          0.997224                             |
------------------------------------------------------------------------
|  Bi     3d1 3/2   -3/2          0.602733                             |
------------------------------------------------------------------------
|  Bi     3d1 3/2   -1/2          0.200911                             |
------------------------------------------------------------------------
|  Bi     3d1 3/2    1/2         -0.200911                             |
------------------------------------------------------------------------
|  Bi     3d1 3/2    3/2         -0.602733                             |
------------------------------------------------------------------------
|  Bi     3d1 5/2   -5/2         -0.998111                             |
------------------------------------------------------------------------
|  Bi     3d1 5/2   -3/2         -0.598867                             |
------------------------------------------------------------------------
|  Bi     3d1 5/2   -1/2         -0.199622                             |
------------------------------------------------------------------------
|  Bi     3d1 5/2    1/2          0.199622                             |
------------------------------------------------------------------------
|  Bi     3d1 5/2    3/2          0.598867                             |
------------------------------------------------------------------------
|  Bi     3d1 5/2    5/2          0.998111                             |
------------------------------------------------------------------------
|  Bi     4s1 1/2   -1/2         -0.998189                             |
------------------------------------------------------------------------
|  Bi     4s1 1/2    1/2          0.998189                             |
------------------------------------------------------------------------
|  Bi     4p1 1/2   -1/2          0.335081                             |
------------------------------------------------------------------------
|  Bi     4p1 1/2    1/2         -0.335081                             |
------------------------------------------------------------------------
|  Bi     4p1 3/2   -3/2         -0.999083                             |
------------------------------------------------------------------------
|  Bi     4p1 3/2   -1/2         -0.333028                             |
------------------------------------------------------------------------
|  Bi     4p1 3/2    1/2          0.333028                             |
------------------------------------------------------------------------
|  Bi     4p1 3/2    3/2          0.999083                             |
------------------------------------------------------------------------
|  Bi     4d1 3/2   -3/2          0.600837                             |
------------------------------------------------------------------------
|  Bi     4d1 3/2   -1/2          0.200279                             |
------------------------------------------------------------------------
|  Bi     4d1 3/2    1/2         -0.200279                             |
------------------------------------------------------------------------
|  Bi     4d1 3/2    3/2         -0.600837                             |
------------------------------------------------------------------------
|  Bi     4d1 5/2   -5/2         -0.999426                             |
------------------------------------------------------------------------
|  Bi     4d1 5/2   -3/2         -0.599656                             |
------------------------------------------------------------------------
|  Bi     4d1 5/2   -1/2         -0.199885                             |
------------------------------------------------------------------------
|  Bi     4d1 5/2    1/2          0.199885                             |
------------------------------------------------------------------------
|  Bi     4d1 5/2    3/2          0.599656                             |
------------------------------------------------------------------------
|  Bi     4d1 5/2    5/2          0.999426                             |
------------------------------------------------------------------------
|  Bi     4f1 5/2   -5/2          0.714757                             |
------------------------------------------------------------------------
|  Bi     4f1 5/2   -3/2          0.428854                             |
------------------------------------------------------------------------
|  Bi     4f1 5/2   -1/2          0.142951                             |
------------------------------------------------------------------------
|  Bi     4f1 5/2    1/2         -0.142951                             |
------------------------------------------------------------------------
|  Bi     4f1 5/2    3/2         -0.428854                             |
------------------------------------------------------------------------
|  Bi     4f1 5/2    5/2         -0.714757                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2   -7/2         -0.999641                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2   -5/2         -0.714029                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2   -3/2         -0.428417                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2   -1/2         -0.142806                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2    1/2          0.142806                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2    3/2          0.428417                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2    5/2          0.714029                             |
------------------------------------------------------------------------
|  Bi     4f1 7/2    7/2          0.999641                             |
------------------------------------------------------------------------
|  Bi     5s 1/2    -1/2         -0.998999                             |
------------------------------------------------------------------------
|  Bi     5s 1/2     1/2          0.998999                             |
------------------------------------------------------------------------
|  Bi     5p 1/2    -1/2          0.332450                             |
------------------------------------------------------------------------
|  Bi     5p 1/2     1/2         -0.332450                             |
------------------------------------------------------------------------
|  Bi     5p 3/2    -3/2         -0.999109                             |
------------------------------------------------------------------------
|  Bi     5p 3/2    -1/2         -0.333036                             |
------------------------------------------------------------------------
|  Bi     5p 3/2     1/2          0.333036                             |
------------------------------------------------------------------------
|  Bi     5p 3/2     3/2          0.999109                             |
------------------------------------------------------------------------
|  Bi     5d 3/2    -3/2          0.599418                             |
------------------------------------------------------------------------
|  Bi     5d 3/2    -1/2          0.199806                             |
------------------------------------------------------------------------
|  Bi     5d 3/2     1/2         -0.199806                             |
------------------------------------------------------------------------
|  Bi     5d 3/2     3/2         -0.599418                             |
------------------------------------------------------------------------
|  Bi     5d 5/2    -5/2         -0.999417                             |
------------------------------------------------------------------------
|  Bi     5d 5/2    -3/2         -0.599650                             |
------------------------------------------------------------------------
|  Bi     5d 5/2    -1/2         -0.199883                             |
------------------------------------------------------------------------
|  Bi     5d 5/2     1/2          0.199883                             |
------------------------------------------------------------------------
|  Bi     5d 5/2     3/2          0.599650                             |
------------------------------------------------------------------------
|  Bi     5d 5/2     5/2          0.999417                             |
------------------------------------------------------------------------
|  Bi     6s 1/2    -1/2         -0.999844                             |
------------------------------------------------------------------------
|  Bi     6s 1/2     1/2          0.999844                             |
------------------------------------------------------------------------
|  Bi     7s 1/2    -1/2         -0.999891                             |
------------------------------------------------------------------------
|  Bi     7s 1/2     1/2          0.999891                             |
------------------------------------------------------------------------
|  Bi     6d 3/2    -3/2          0.599832                             |
------------------------------------------------------------------------
|  Bi     6d 3/2    -1/2          0.199944                             |
------------------------------------------------------------------------
|  Bi     6d 3/2     1/2         -0.199944                             |
------------------------------------------------------------------------
|  Bi     6d 3/2     3/2         -0.599832                             |
------------------------------------------------------------------------
|  Bi     6d 5/2    -5/2         -0.999819                             |
------------------------------------------------------------------------
|  Bi     6d 5/2    -3/2         -0.599891                             |
------------------------------------------------------------------------
|  Bi     6d 5/2    -1/2         -0.199964                             |
------------------------------------------------------------------------
|  Bi     6d 5/2     1/2          0.199964                             |
------------------------------------------------------------------------
|  Bi     6d 5/2     3/2          0.599891                             |
------------------------------------------------------------------------
|  Bi     6d 5/2     5/2          0.999819                             |
------------------------------------------------------------------------
|  Bi     6p 1/2    -1/2          0.333235                             |
------------------------------------------------------------------------
|  Bi     6p 1/2     1/2         -0.333235                             |
------------------------------------------------------------------------
|  Bi     6p 3/2    -3/2         -0.999908                             |
------------------------------------------------------------------------
|  Bi     6p 3/2    -1/2         -0.333303                             |
------------------------------------------------------------------------
|  Bi     6p 3/2     1/2          0.333303                             |
------------------------------------------------------------------------
|  Bi     6p 3/2     3/2          0.999908                             |
------------------------------------------------------------------------
|  Bi     7p 1/2    -1/2          0.333208                             |
------------------------------------------------------------------------
|  Bi     7p 1/2     1/2         -0.333208                             |
------------------------------------------------------------------------
|  Bi     7p 3/2    -3/2         -0.999844                             |
------------------------------------------------------------------------
|  Bi     7p 3/2    -1/2         -0.333281                             |
------------------------------------------------------------------------
|  Bi     7p 3/2     1/2          0.333281                             |
------------------------------------------------------------------------
|  Bi     7p 3/2     3/2          0.999844                             |
------------------------------------------------------------------------
|  Se     1s1 1/2   -1/2         -0.989910                             |
------------------------------------------------------------------------
|  Se     1s1 1/2    1/2          0.989910                             |
------------------------------------------------------------------------
|  Se     2s1 1/2   -1/2         -0.998020                             |
------------------------------------------------------------------------
|  Se     2s1 1/2    1/2          0.998020                             |
------------------------------------------------------------------------
|  Se     2p1 1/2   -1/2          0.335312                             |
------------------------------------------------------------------------
|  Se     2p1 1/2    1/2         -0.335312                             |
------------------------------------------------------------------------
|  Se     2p1 3/2   -3/2         -0.998839                             |
------------------------------------------------------------------------
|  Se     2p1 3/2   -1/2         -0.332946                             |
------------------------------------------------------------------------
|  Se     2p1 3/2    1/2          0.332946                             |
------------------------------------------------------------------------
|  Se     2p1 3/2    3/2          0.998839                             |
------------------------------------------------------------------------
|  Se     3s 1/2    -1/2         -0.999060                             |
------------------------------------------------------------------------
|  Se     3s 1/2     1/2          0.999060                             |
------------------------------------------------------------------------
|  Se     3p 1/2    -1/2          0.332460                             |
------------------------------------------------------------------------
|  Se     3p 1/2     1/2         -0.332460                             |
------------------------------------------------------------------------
|  Se     3p 3/2    -3/2         -0.998981                             |
------------------------------------------------------------------------
|  Se     3p 3/2    -1/2         -0.332994                             |
------------------------------------------------------------------------
|  Se     3p 3/2     1/2          0.332994                             |
------------------------------------------------------------------------
|  Se     3p 3/2     3/2          0.998981                             |
------------------------------------------------------------------------
|  Se     3d 3/2    -3/2          0.599179                             |
------------------------------------------------------------------------
|  Se     3d 3/2    -1/2          0.199726                             |
------------------------------------------------------------------------
|  Se     3d 3/2     1/2         -0.199726                             |
------------------------------------------------------------------------
|  Se     3d 3/2     3/2         -0.599179                             |
------------------------------------------------------------------------
|  Se     3d 5/2    -5/2         -0.999129                             |
------------------------------------------------------------------------
|  Se     3d 5/2    -3/2         -0.599477                             |
------------------------------------------------------------------------
|  Se     3d 5/2    -1/2         -0.199826                             |
------------------------------------------------------------------------
|  Se     3d 5/2     1/2          0.199826                             |
------------------------------------------------------------------------
|  Se     3d 5/2     3/2          0.599477                             |
------------------------------------------------------------------------
|  Se     3d 5/2     5/2          0.999129                             |
------------------------------------------------------------------------
|  Se     4s 1/2    -1/2         -0.999869                             |
------------------------------------------------------------------------
|  Se     4s 1/2     1/2          0.999869                             |
------------------------------------------------------------------------
|  Se     5s 1/2    -1/2         -0.999903                             |
------------------------------------------------------------------------
|  Se     5s 1/2     1/2          0.999903                             |
------------------------------------------------------------------------
|  Se     4p 1/2    -1/2          0.333247                             |
------------------------------------------------------------------------
|  Se     4p 1/2     1/2         -0.333247                             |
------------------------------------------------------------------------
|  Se     4p 3/2    -3/2         -0.999900                             |
------------------------------------------------------------------------
|  Se     4p 3/2    -1/2         -0.333300                             |
------------------------------------------------------------------------
|  Se     4p 3/2     1/2          0.333300                             |
------------------------------------------------------------------------
|  Se     4p 3/2     3/2          0.999900                             |
------------------------------------------------------------------------
|  Se     5p 1/2    -1/2          0.333223                             |
------------------------------------------------------------------------
|  Se     5p 1/2     1/2         -0.333223                             |
------------------------------------------------------------------------
|  Se     5p 3/2    -3/2         -0.999866                             |
------------------------------------------------------------------------
|  Se     5p 3/2    -1/2         -0.333289                             |
------------------------------------------------------------------------
|  Se     5p 3/2     1/2          0.333289                             |
------------------------------------------------------------------------
|  Se     5p 3/2     3/2          0.999866                             |
------------------------------------------------------------------------
|  Se     4d 3/2    -3/2          0.599866                             |
------------------------------------------------------------------------
|  Se     4d 3/2    -1/2          0.199955                             |
------------------------------------------------------------------------
|  Se     4d 3/2     1/2         -0.199955                             |
------------------------------------------------------------------------
|  Se     4d 3/2     3/2         -0.599866                             |
------------------------------------------------------------------------
|  Se     4d 5/2    -5/2         -0.999857                             |
------------------------------------------------------------------------
|  Se     4d 5/2    -3/2         -0.599914                             |
------------------------------------------------------------------------
|  Se     4d 5/2    -1/2         -0.199971                             |
------------------------------------------------------------------------
|  Se     4d 5/2     1/2          0.199971                             |
------------------------------------------------------------------------
|  Se     4d 5/2     3/2          0.599914                             |
------------------------------------------------------------------------
|  Se     4d 5/2     5/2          0.999857                             |
------------------------------------------------------------------------
|  Se     1s1 1/2   -1/2         -0.989910                             |
------------------------------------------------------------------------
|  Se     1s1 1/2    1/2          0.989910                             |
------------------------------------------------------------------------
|  Se     2s1 1/2   -1/2         -0.998020                             |
------------------------------------------------------------------------
|  Se     2s1 1/2    1/2          0.998020                             |
------------------------------------------------------------------------
|  Se     2p1 1/2   -1/2          0.335312                             |
------------------------------------------------------------------------
|  Se     2p1 1/2    1/2         -0.335312                             |
------------------------------------------------------------------------
|  Se     2p1 3/2   -3/2         -0.998839                             |
------------------------------------------------------------------------
|  Se     2p1 3/2   -1/2         -0.332946                             |
------------------------------------------------------------------------
|  Se     2p1 3/2    1/2          0.332946                             |
------------------------------------------------------------------------
|  Se     2p1 3/2    3/2          0.998839                             |
------------------------------------------------------------------------
|  Se     3s 1/2    -1/2         -0.999060                             |
------------------------------------------------------------------------
|  Se     3s 1/2     1/2          0.999060                             |
------------------------------------------------------------------------
|  Se     3p 1/2    -1/2          0.332460                             |
------------------------------------------------------------------------
|  Se     3p 1/2     1/2         -0.332460                             |
------------------------------------------------------------------------
|  Se     3p 3/2    -3/2         -0.998981                             |
------------------------------------------------------------------------
|  Se     3p 3/2    -1/2         -0.332994                             |
------------------------------------------------------------------------
|  Se     3p 3/2     1/2          0.332994                             |
------------------------------------------------------------------------
|  Se     3p 3/2     3/2          0.998981                             |
------------------------------------------------------------------------
|  Se     3d 3/2    -3/2          0.599179                             |
------------------------------------------------------------------------
|  Se     3d 3/2    -1/2          0.199726                             |
------------------------------------------------------------------------
|  Se     3d 3/2     1/2         -0.199726                             |
------------------------------------------------------------------------
|  Se     3d 3/2     3/2         -0.599179                             |
------------------------------------------------------------------------
|  Se     3d 5/2    -5/2         -0.999129                             |
------------------------------------------------------------------------
|  Se     3d 5/2    -3/2         -0.599477                             |
------------------------------------------------------------------------
|  Se     3d 5/2    -1/2         -0.199826                             |
------------------------------------------------------------------------
|  Se     3d 5/2     1/2          0.199826                             |
------------------------------------------------------------------------
|  Se     3d 5/2     3/2          0.599477                             |
------------------------------------------------------------------------
|  Se     3d 5/2     5/2          0.999129                             |
------------------------------------------------------------------------
|  Se     4s 1/2    -1/2         -0.999869                             |
------------------------------------------------------------------------
|  Se     4s 1/2     1/2          0.999869                             |
------------------------------------------------------------------------
|  Se     5s 1/2    -1/2         -0.999904                             |
------------------------------------------------------------------------
|  Se     5s 1/2     1/2          0.999904                             |
------------------------------------------------------------------------
|  Se     4p 1/2    -1/2          0.333247                             |
------------------------------------------------------------------------
|  Se     4p 1/2     1/2         -0.333247                             |
------------------------------------------------------------------------
|  Se     4p 3/2    -3/2         -0.999900                             |
------------------------------------------------------------------------
|  Se     4p 3/2    -1/2         -0.333300                             |
------------------------------------------------------------------------
|  Se     4p 3/2     1/2          0.333300                             |
------------------------------------------------------------------------
|  Se     4p 3/2     3/2          0.999900                             |
------------------------------------------------------------------------
|  Se     5p 1/2    -1/2          0.333224                             |
------------------------------------------------------------------------
|  Se     5p 1/2     1/2         -0.333224                             |
------------------------------------------------------------------------
|  Se     5p 3/2    -3/2         -0.999868                             |
------------------------------------------------------------------------
|  Se     5p 3/2    -1/2         -0.333289                             |
------------------------------------------------------------------------
|  Se     5p 3/2     1/2          0.333289                             |
------------------------------------------------------------------------
|  Se     5p 3/2     3/2          0.999868                             |
------------------------------------------------------------------------
|  Se     4d 3/2    -3/2          0.599866                             |
------------------------------------------------------------------------
|  Se     4d 3/2    -1/2          0.199955                             |
------------------------------------------------------------------------
|  Se     4d 3/2     1/2         -0.199955                             |
------------------------------------------------------------------------
|  Se     4d 3/2     3/2         -0.599866                             |
------------------------------------------------------------------------
|  Se     4d 5/2    -5/2         -0.999857                             |
------------------------------------------------------------------------
|  Se     4d 5/2    -3/2         -0.599914                             |
------------------------------------------------------------------------
|  Se     4d 5/2    -1/2         -0.199971                             |
------------------------------------------------------------------------
|  Se     4d 5/2     1/2          0.199971                             |
------------------------------------------------------------------------
|  Se     4d 5/2     3/2          0.599914                             |
------------------------------------------------------------------------
|  Se     4d 5/2     5/2          0.999857                             |
------------------------------------------------------------------------
bascheck: core    states are o.k.
bascheck: valence states are o.k.

------------------------------------------------------------------------
|                  MINIMAL RADIUS FOR THE LOCAL BASIS FUNCTIONS        |
------------------------------------------------------------------------
| ATOM   ELECTRON   RMIN(LARGE COMP.)  RMIN(SMALL COMP.)    TYPE  SORT |
------------------------------------------------------------------------
|  Bi  1s1 1/2       0.3122=   3.34%    0.2979=   3.19%     Core     1 |
|  Bi  2s1 1/2       0.7196=   7.70%    0.6596=   7.06%     Core     1 |
|  Bi  2p1 1/2       0.7166=   7.67%    0.6544=   7.01%     Core     1 |
|  Bi  2p1 3/2       0.7763=   8.31%    0.7083=   7.58%     Core     1 |
|  Bi  3s1 1/2       1.4234=  15.24%    1.2670=  13.56%     Core     1 |
|  Bi  3p1 1/2       1.4553=  15.58%    1.2853=  13.76%     Core     1 |
|  Bi  3p1 3/2       1.5659=  16.76%    1.3831=  14.81%     Core     1 |
|  Bi  3d1 3/2       1.6291=  17.44%    1.4162=  15.16%     Core     1 |
|  Bi  3d1 5/2       1.6636=  17.81%    1.4600=  15.63%     Core     1 |
|  Bi  4s1 1/2       2.8242=  30.23%    2.4134=  25.84%     Core     1 |
|  Bi  4p1 1/2       2.9834=  31.94%    2.5149=  26.92%     Core     1 |
|  Bi  4p1 3/2       3.2387=  34.67%    2.7379=  29.31%     Core     1 |
|  Bi  4d1 3/2       3.7156=  39.78%    3.0491=  32.64%     Core     1 |
|  Bi  4d1 5/2       3.8067=  40.75%    3.1668=  33.90%     Core     1 |
|  Bi  4f1 5/2       5.5123=  59.01%    4.2341=  45.33%     Core     1 |
|  Bi  4f1 7/2       5.5971=  59.92%    4.4251=  47.37%     Core     1 |
------------------------------------------------------------------------
|  Bi                5.5971=  59.92%    4.4251=  47.37%     Core     1 |
------------------------------------------------------------------------
|  Bi  5s 1/2        6.1763=  66.12%    4.9827=  53.34%   Valence    1 |
|  Bi  5p 1/2        6.6283=  70.96%    5.5236=  59.13%   Valence    1 |
|  Bi  5p 3/2        6.9569=  74.47%    6.0928=  65.22%   Valence    1 |
|  Bi  5d 3/2        7.3761=  78.96%    6.9993=  74.93%   Valence    1 |
|  Bi  5d 5/2        7.4220=  79.45%    7.0683=  75.67%   Valence    1 |
|  Bi  6s 1/2        7.5567=  80.89%    7.2878=  78.02%   Valence    1 |
|  Bi  7s 1/2        8.5032=  91.03%    8.2402=  88.21%   Valence    1 |
|  Bi  6d 3/2        8.6230=  92.31%    8.3082=  88.94%   Valence    1 |
|  Bi  6d 5/2        8.6279=  92.36%    8.3265=  89.13%   Valence    1 |
|  Bi  6p 1/2        8.6374=  92.46%    8.3405=  89.29%   Valence    1 |
|  Bi  6p 3/2        8.6671=  92.78%    8.3749=  89.65%   Valence    1 |
|  Bi  7p 1/2        8.7586=  93.76%    8.4870=  90.85%   Valence    1 |
|  Bi  7p 3/2        8.7658=  93.84%    8.4993=  90.99%   Valence    1 |
------------------------------------------------------------------------
|  Bi                8.7658=  93.84%    8.4993=  90.99%   Valence    1 |
------------------------------------------------------------------------
|  Se  1s1 1/2       0.7620=   8.60%    0.6929=   7.82%     Core     2 |
|  Se  2s1 1/2       2.0496=  23.14%    1.7665=  19.95%     Core     2 |
|  Se  2p1 1/2       2.1025=  23.74%    1.7896=  20.21%     Core     2 |
|  Se  2p1 3/2       2.1306=  24.06%    1.8265=  20.62%     Core     2 |
------------------------------------------------------------------------
|  Se                2.1306=  24.06%    1.8265=  20.62%     Core     2 |
------------------------------------------------------------------------
|  Se  3s 1/2        5.2277=  59.03%    4.2196=  47.64%   Valence    2 |
|  Se  3p 1/2        5.8629=  66.20%    4.6341=  52.32%   Valence    2 |
|  Se  3p 3/2        5.9594=  67.29%    4.7574=  53.72%   Valence    2 |
|  Se  3d 3/2        7.5307=  85.03%    6.5178=  73.59%   Valence    2 |
|  Se  3d 5/2        7.5454=  85.19%    6.6331=  74.89%   Valence    2 |
|  Se  4s 1/2        7.4008=  83.56%    7.1119=  80.30%   Valence    2 |
|  Se  5s 1/2        7.8156=  88.25%    7.5761=  85.54%   Valence    2 |
|  Se  4p 1/2        8.0619=  91.03%    7.7844=  87.89%   Valence    2 |
|  Se  4p 3/2        8.0649=  91.06%    7.7942=  88.00%   Valence    2 |
|  Se  5p 1/2        8.1008=  91.47%    7.8601=  88.75%   Valence    2 |
|  Se  5p 3/2        8.1028=  91.49%    7.8666=  88.82%   Valence    2 |
|  Se  4d 3/2        7.4435=  84.04%    7.1917=  81.20%   Valence    2 |
|  Se  4d 5/2        7.4438=  84.05%    7.1974=  81.27%   Valence    2 |
------------------------------------------------------------------------
|  Se                8.1028=  91.49%    7.8666=  88.82%   Valence    2 |
------------------------------------------------------------------------
|  Se  1s1 1/2       0.7606=   8.45%    0.6920=   7.69%     Core     3 |
|  Se  2s1 1/2       2.0467=  22.74%    1.7653=  19.61%     Core     3 |
|  Se  2p1 1/2       2.0993=  23.32%    1.7904=  19.89%     Core     3 |
|  Se  2p1 3/2       2.1321=  23.69%    1.8292=  20.32%     Core     3 |
------------------------------------------------------------------------
|  Se                2.1321=  23.69%    1.8292=  20.32%     Core     3 |
------------------------------------------------------------------------
|  Se  3s 1/2        5.2300=  58.11%    4.2181=  46.86%   Valence    3 |
|  Se  3p 1/2        5.8664=  65.18%    4.6333=  51.48%   Valence    3 |
|  Se  3p 3/2        5.9643=  66.27%    4.7595=  52.88%   Valence    3 |
|  Se  3d 3/2        7.6000=  84.44%    6.5317=  72.57%   Valence    3 |
|  Se  3d 5/2        7.6201=  84.66%    6.6574=  73.97%   Valence    3 |
|  Se  4s 1/2        7.4924=  83.24%    7.2058=  80.06%   Valence    3 |
|  Se  5s 1/2        7.9308=  88.11%    7.6852=  85.38%   Valence    3 |
|  Se  4p 1/2        8.1790=  90.87%    7.8871=  87.63%   Valence    3 |
|  Se  4p 3/2        8.1830=  90.92%    7.8994=  87.76%   Valence    3 |
|  Se  5p 1/2        8.2021=  91.13%    7.9529=  88.36%   Valence    3 |
|  Se  5p 3/2        8.2026=  91.13%    7.9612=  88.45%   Valence    3 |
|  Se  4d 3/2        7.5495=  83.88%    7.2855=  80.94%   Valence    3 |
|  Se  4d 5/2        7.5500=  83.88%    7.2929=  81.03%   Valence    3 |
------------------------------------------------------------------------
|  Se                8.2026=  91.13%    7.9612=  88.45%   Valence    3 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     5.59710525                      |
| max extension of valence states=     8.76583626                      |
| max extension of state         =     8.76583626                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.92 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.13 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           1.45 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =        8400
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 ...!
TI: 
TI: 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Bi   41.14989125   41.14989125   82.29978250   83.00000000   -0.70021750
  2  Bi   41.14989125   41.14989125   82.29978250   83.00000000   -0.70021750
  3  Se   17.30708421   17.30708421   34.61416841   34.00000000    0.61416841
  4  Se   17.19656940   17.19656940   34.39313880   34.00000000    0.39313880
  5  Se   17.19656940   17.19656940   34.39313880   34.00000000    0.39313880
------------------------------------------------------------------------------
sum  :   134.00000551  134.00000551  268.00001102  268.00000000    0.00001102
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
      268.00   268.0000110      0.0000000   134.0000055    134.0000055
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Bi    |   1    |  0.0000000   |     83.00   |
|   Bi    |   2    |  0.0000000   |     83.00   |
|   Se    |   3    |  0.0000000   |     34.00   |
|   Se    |   4    |  0.0000000   |     34.00   |
|   Se    |   5    |  0.0000000   |     34.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.08 sec
 
calc_nv_erg: onsit env    :                -88951.46305137
calc_nv_erg: onsit exc0   :                 -1027.53223131
calc_nv_erg: onsit envxc0 :                 -1363.58646185
calc_nv_erg: onsit e0     :                -43780.99505025
calc_nv_erg: offsite      :                    -0.45108541
calc_nv_erg: n*vc-11      :                -43781.44613566
calc_nv_erg: n*vat        :                   -29.83137412
calc_nv_erg: offsit exc0  :                   -21.93105361
calc_nv_erg: offsit envxc0:                   -28.51106094
calc_nv_erg: n*excat      :                 -1049.46328492
calc_nv_erg: n*vxcat      :                 -1392.09752279
 
 CPU   : calc_nv_erg: cpu time:           1.06 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                 -1028.77934832
molpottogrid: EXC(at)            :                  1049.46346995
molpottogrid: EXC                :                 -1028.77916329
molpottogrid: n*VXC(n)           :                 -1365.21664680
molpottogrid: n*VXC(at)          :                  1392.09776309
molpottogrid: ENVXC              :                 -1365.21640650
molpottogrid: Int(n*v)           :                    27.87159862
molpottogrid: Int(n*VCoulomb)    :                   -12.65707689
molpottogrid: Int(Z*VCoulomb)    :                    13.93912777
 
 CPU   : MOLPOTpot -> grid: cpu time:           1.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :        -63519.564896
erg_hart_0: Int(Z*VCoulomb) tot:        -63505.625768
 
 CPU   : make potential: cpu time:           2.22 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    32,    48,     5,     5) =    0.15360 MByte
real site    1
real site    2
real site    3
real site    4
real site    5
 
 CPU   : LOICore one-center integrals: cpu time:           0.21 sec
 
real site    1
real site    2
real site    3
real site    4
real site    5
real site    1
real site    2
real site    3
real site    4
real site    5
 
 CPU   : LOIThree-center integrals: cpu time:           5.11 sec
 
real site    1
real site    2
real site    3
real site    4
real site    5
real site    1
real site    2
real site    3
real site    4
real site    5
 
 CPU   : LOIThree-center vc-integrals: cpu time:           1.16 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           6.51 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.42 sec
 
DIAGONALIZATION:   0.53% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -7.7590514    -7.7590514    -7.7590514    -7.7590514    -7.7526520
    -7.7526520    -5.7809412    -5.7809412    -5.7809412    -5.7809412
    -5.7025768    -5.7025768    -5.7025767    -5.7025767    -5.6961955
    -5.6961955    -5.4864453    -5.4864453    -5.4864452    -5.4864452
    -5.4862595    -5.4862595    -5.4862595    -5.4862595    -5.4804656
    -5.4804656    -5.4794658    -5.4794658    -4.1879581    -4.1879581
    -4.1879581    -4.1879581    -3.2732960    -3.2732960    -3.2732959
    -3.2732959    -3.2730732    -3.2730732    -3.2730730    -3.2730730
    -1.9281109    -1.9281109    -1.9280963    -1.9280963    -1.9279332
    -1.9279332    -1.9279263    -1.9279263    -1.9222893    -1.9222893
    -1.9212082    -1.9212082    -1.8951905    -1.8951905    -1.8951781
    -1.8951781    -1.8951497    -1.8951497    -1.8951243    -1.8951243
    -1.8949576    -1.8949576    -1.8949544    -1.8949544    -1.8894294
    -1.8894294    -1.8890070    -1.8890070    -1.8880278    -1.8880278
    -1.0582734    -1.0582734    -1.0582662    -1.0582662    -1.0577093
    -1.0577093    -1.0576413    -1.0576413    -0.9483310    -0.9483310
    -0.9482538    -0.9482538    -0.9474792    -0.9474792    -0.9474087
    -0.9474087    -0.9471920    -0.9471920    -0.9470508    -0.9470508
    -0.6884849    -0.6884849    -0.6592509    -0.6592509    -0.6341536
    -0.6341536    -0.5118394    -0.5118394    -0.4827928    -0.4827928
    -0.2581033    -0.2581033    -0.2509935    -0.2509935    -0.2310173
    -0.2310173    -0.2221896    -0.2221896    -0.2159519    -0.2159519
    -0.2147215    -0.2147215    -0.2076297    -0.2076297    -0.1967034
    -0.1967034    -0.1757395    -0.1757395    -0.1568370    -0.1568370
    -0.1149474    -0.1149474    -0.1141694    -0.1141694    -0.0862054
    -0.0862054    -0.0481097    -0.0481097    -0.0323959    -0.0323959
     0.1136678     0.1136678     0.1309111     0.1309111     0.1566925
     0.1566925     0.1592316     0.1592316     0.1896502     0.1896502
     0.2017777     0.2017777     0.2026963     0.2026963     0.2029798
     0.2029798     0.2037386     0.2037386     0.2398317     0.2398317
     0.2722816     0.2722816     0.3344175     0.3344175     0.3515233
     0.3515233     0.3539369     0.3539369     0.3702666     0.3702666
     0.3747823     0.3747823     0.4322796     0.4322796     0.4477264
     0.4477264     0.4868959     0.4868959     0.4895175     0.4895175
     0.4992237     0.4992237     0.6137774     0.6137774     0.6552369
     0.6552369     0.6793725     0.6793725     0.6815932     0.6815932
     0.7127982     0.7127982     0.7284999     0.7284999     0.7331022
     0.7331022     0.7606229     0.7606229     0.7767254     0.7767254
     0.7806061     0.7806061     0.7921143     0.7921143     0.8036539
     0.8036539     0.8462735     0.8462735     0.9737129     0.9737129
     0.9824752     0.9824752     1.0095609     1.0095609     1.0149139
     1.0149139     1.1094361     1.1094361     1.1151372     1.1151372
     1.1182402     1.1182402     1.1374713     1.1374713     1.1597326
     1.1597326     1.2113115     1.2113115     1.2729485     1.2729485
DIAGONALIZATION:   9.52% done
DIAGONALIZATION:  19.05% done
DIAGONALIZATION:  28.57% done
DIAGONALIZATION:  38.10% done
DIAGONALIZATION:  47.62% done
DIAGONALIZATION:  57.14% done
DIAGONALIZATION:  66.67% done
DIAGONALIZATION:  76.19% done
DIAGONALIZATION:  85.71% done
DIAGONALIZATION:  95.24% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -7.7590514,  ebmax=   1.3544866
 EFRANG: e1=  -7.7590514,  e2=   1.3544866
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1504102    -0.1948149  -0.1036795   0.91135D-01     52.715285
    -0.1665647    -0.1674743  -0.1665629   0.91135D-03      0.000238
    -0.1673646    -0.1673649  -0.1673558   0.91135D-05      0.000045
    -0.1673647    -0.1673648  -0.1673647   0.91135D-07      0.000083
    -0.1673647    -0.1673647  -0.1673647   0.91135D-09      0.000249
 BANDWT: Density of states at E_f:   N(E_f) =    0.000249 states/Ha
 TETWTS: Fermi energy: -0.167365;118.000000 electrons
         Band energy:  -300.16332250, including Bloechl correction: 0.000000
 BANDWT: highest fully occupied band :   118
 BANDWT: lowest fully unoccupied band:   119
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.28604 eV
 
 CPU   : det_bandweights: cpu time:           0.19 sec
 

Density of states calculated !

 
 CPU   : Total KS-DOS: cpu time:           6.04 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                             SUM       Excess electrons
                    5s         5p         5d         6s         7s         6d         6p         7p    
N_net  Bi   1    2.00596    6.00515   10.02697    2.20790    0.00309    0.02383    1.62940    0.00888    21.91118
N_gros Bi   1    1.99995    5.99982    9.99691    1.94213   -0.01716    0.19431    2.36954   -0.02764    22.45787   -0.54213

                    5s         5p         5d         6s         7s         6d         6p         7p    
N_net  Bi   2    2.00596    6.00515   10.02697    2.20790    0.00309    0.02383    1.62940    0.00888    21.91118
N_gros Bi   2    1.99995    5.99982    9.99691    1.94213   -0.01716    0.19431    2.36954   -0.02764    22.45787   -0.54213

                    3s         3p         3d         4s         5s         4p         5p         4d    
N_net  Se   3    2.00165    6.00077   10.00079    2.06506    0.00357    4.08030    0.00687    0.01016    24.16916
N_gros Se   3    2.00000    6.00000    9.99994    1.96535   -0.01348    4.47335   -0.00429    0.06781    24.48867    0.48867

                    3s         3p         3d         4s         5s         4p         5p         4d    
N_net  Se   4    2.00181    6.00082   10.00067    2.08254    0.00257    3.82344    0.00571    0.01231    23.92988
N_gros Se   4    1.99998    6.00000    9.99994    1.97977   -0.00684    4.25655    0.00303    0.06537    24.29780    0.29780

                    3s         3p         3d         4s         5s         4p         5p         4d    
N_net  Se   5    2.00181    6.00082   10.00067    2.08254    0.00257    3.82344    0.00571    0.01231    23.92988
N_gros Se   5    1.99998    6.00000    9.99994    1.97977   -0.00684    4.25655    0.00303    0.06537    24.29780    0.29780


total net   electron number:                                                                            115.85127
total gross electron number:                                                                            118.00000    0.00000


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

WARNING in MODULE CLOCK(watch):
 clock "Z2 invariant" already started!
TI: 
TI: 
TI: 
TI: Gamma[000]=2pi/a*[      0.000000000000       0.000000000000       0.000000000000 ]
TI: Gamma[100]=2pi/a*[      1.369746123431       0.000000000000       0.171832374892 ]
TI: Gamma[010]=2pi/a*[     -0.684873061716       1.186234939627       0.171832374892 ]
TI: Gamma[110]=2pi/a*[      0.684873061716       1.186234939627       0.343664749783 ]
TI: Gamma[001]=2pi/a*[     -0.684873061716      -1.186234939627       0.171832374892 ]
TI: Gamma[101]=2pi/a*[      0.684873061716      -1.186234939627       0.343664749783 ]
TI: Gamma[011]=2pi/a*[     -1.369746123431       0.000000000000       0.343664749783 ]
TI: Gamma[111]=2pi/a*[      0.000000000000       0.000000000000       0.515497124675 ]
TI: 
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI:           Gamma[000]        Gamma[100]        Gamma[010]        Gamma[110]        Gamma[001]        Gamma[101]        Gamma[011]        Gamma[111]     
TI:  band     Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta 
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI:     1 :  -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1  
TI:     2 :  -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1   -206.58031 O -1  
TI:       0;(000)
TI:     3 :  -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1  
TI:     4 :  -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1   -206.58031 E -1  
TI:       0;(000)
TI:     5 :  -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1  
TI:     6 :  -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1   -206.40617 E -1  
TI:       0;(000)
TI:     7 :  -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1  
TI:     8 :  -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1   -152.75319 O  1  
TI:       0;(000)
TI:     9 :  -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1  
TI:    10 :  -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1   -152.75319 E  1  
TI:       0;(000)
TI:    11 :  -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1  
TI:    12 :  -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1   -150.62078 O -1  
TI:       0;(000)
TI:    13 :  -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1  
TI:    14 :  -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1   -150.62078 E -1  
TI:       0;(000)
TI:    15 :  -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1  
TI:    16 :  -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1   -150.44714 O  1  
TI:       0;(000)
TI:    17 :  -144.73955 E  1   -144.73954 O -1   -144.73954 O -1   -144.73955 O -1   -144.73954 O -1   -144.73955 O -1   -144.73955 O -1   -144.73955 O -1  
TI:    18 :  -144.73955 E  1   -144.73954 O -1   -144.73954 O -1   -144.73955 O -1   -144.73954 O -1   -144.73955 O -1   -144.73955 O -1   -144.73955 O -1  
TI:       1;(000)
TI:    19 :  -144.73954 O -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1  
TI:    20 :  -144.73954 O -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1   -144.73954 E -1  
TI:       0;(000)
TI:    21 :  -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1  
TI:    22 :  -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1   -144.73449 O  1  
TI:       0;(000)
TI:    23 :  -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1  
TI:    24 :  -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1   -144.73449 E  1  
TI:       0;(000)
TI:    25 :  -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1  
TI:    26 :  -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1   -144.57683 O -1  
TI:       0;(000)
TI:    27 :  -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1  
TI:    28 :  -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1   -144.54963 O  1  
TI:       0;(000)
TI:    29 :  -109.40591 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40591 O -1  
TI:    30 :  -109.40591 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40592 O -1   -109.40591 O -1  
TI:       0;(000)
TI:    31 :  -109.40591 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40591 E -1  
TI:    32 :  -109.40591 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40592 E -1   -109.40591 E -1  
TI:       0;(000)
TI:    33 :   -84.51669 E -1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51669 E -1  
TI:    34 :   -84.51669 E -1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51675 O  1    -84.51669 E -1  
TI:       0;(111)
TI:    35 :   -84.51669 O  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51669 O  1  
TI:    36 :   -84.51669 O  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51675 E  1    -84.51669 O  1  
TI:       0;(000)
TI:    37 :   -84.51063 E  1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51063 E  1  
TI:    38 :   -84.51063 E  1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51064 O -1    -84.51063 E  1  
TI:       0;(111)
TI:    39 :   -84.51062 O -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51062 O -1  
TI:    40 :   -84.51062 O -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51064 E -1    -84.51062 O -1  
TI:       0;(000)
TI:    41 :   -47.91234 E -1    -47.91220 E -1    -47.91220 E -1    -47.91220 O  1    -47.91220 E -1    -47.91220 O  1    -47.91220 O  1    -47.91234 O  1  
TI:    42 :   -47.91234 E -1    -47.91220 E -1    -47.91220 E -1    -47.91220 O  1    -47.91220 E -1    -47.91220 O  1    -47.91220 O  1    -47.91234 O  1  
TI:       0;(111)
TI:    43 :   -47.91194 O  1    -47.91206 O  1    -47.91206 O  1    -47.91206 E  1    -47.91206 O  1    -47.91206 E  1    -47.91206 E  1    -47.91194 E  1  
TI:    44 :   -47.91194 O  1    -47.91206 O  1    -47.91206 O  1    -47.91206 E  1    -47.91206 O  1    -47.91206 E  1    -47.91206 E  1    -47.91194 E  1  
TI:       0;(000)
TI:    45 :   -47.90750 E  1    -47.90738 E  1    -47.90738 E  1    -47.90738 O -1    -47.90738 E  1    -47.90738 O -1    -47.90738 O -1    -47.90751 O -1  
TI:    46 :   -47.90750 E  1    -47.90738 E  1    -47.90738 E  1    -47.90738 O -1    -47.90738 E  1    -47.90738 O -1    -47.90738 O -1    -47.90751 O -1  
TI:       0;(111)
TI:    47 :   -47.90732 O -1    -47.90732 O -1    -47.90732 O -1    -47.90732 E -1    -47.90732 O -1    -47.90732 E -1    -47.90732 E -1    -47.90732 E -1  
TI:    48 :   -47.90732 O -1    -47.90732 O -1    -47.90732 O -1    -47.90732 E -1    -47.90732 O -1    -47.90732 E -1    -47.90732 E -1    -47.90732 E -1  
TI:       0;(000)
TI:    49 :   -47.75393 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75393 E -1  
TI:    50 :   -47.75393 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75391 E -1    -47.75393 E -1  
TI:       0;(000)
TI:    51 :   -47.72451 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72451 E -1  
TI:    52 :   -47.72451 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72445 E -1    -47.72451 E -1  
TI:       0;(000)
TI:    53 :   -47.01653 E -1    -47.01642 E -1    -47.01642 E -1    -47.01642 O  1    -47.01642 E -1    -47.01642 O  1    -47.01642 O  1    -47.01653 O  1  
TI:    54 :   -47.01653 E -1    -47.01642 E -1    -47.01642 E -1    -47.01642 O  1    -47.01642 E -1    -47.01642 O  1    -47.01642 O  1    -47.01653 O  1  
TI:       0;(111)
TI:    55 :   -47.01619 O  1    -47.01630 O  1    -47.01630 O  1    -47.01630 E  1    -47.01630 O  1    -47.01630 E  1    -47.01630 E  1    -47.01619 E  1  
TI:    56 :   -47.01619 O  1    -47.01630 O  1    -47.01630 O  1    -47.01630 E  1    -47.01630 O  1    -47.01630 E  1    -47.01630 E  1    -47.01619 E  1  
TI:       0;(000)
TI:    57 :   -47.01542 E  1    -47.01515 E  1    -47.01515 E  1    -47.01515 O -1    -47.01515 E  1    -47.01515 O -1    -47.01515 O -1    -47.01542 O -1  
TI:    58 :   -47.01542 E  1    -47.01515 E  1    -47.01515 E  1    -47.01515 O -1    -47.01515 E  1    -47.01515 O -1    -47.01515 O -1    -47.01542 O -1  
TI:       0;(111)
TI:    59 :   -47.01473 O -1    -47.01493 O -1    -47.01493 O -1    -47.01493 E -1    -47.01493 O -1    -47.01493 E -1    -47.01493 E -1    -47.01473 E -1  
TI:    60 :   -47.01473 O -1    -47.01493 O -1    -47.01493 O -1    -47.01493 E -1    -47.01493 O -1    -47.01493 E -1    -47.01493 E -1    -47.01473 E -1  
TI:       0;(000)
TI:    61 :   -47.01019 O  1    -47.01007 O  1    -47.01007 O  1    -47.01007 E -1    -47.01007 O  1    -47.01007 E -1    -47.01007 E -1    -47.01019 E -1  
TI:    62 :   -47.01019 O  1    -47.01007 O  1    -47.01007 O  1    -47.01007 E -1    -47.01007 O  1    -47.01007 E -1    -47.01007 E -1    -47.01019 E -1  
TI:       0;(111)
TI:    63 :   -47.01011 E  1    -47.01004 E  1    -47.01004 E  1    -47.01004 O  1    -47.01004 E  1    -47.01004 O  1    -47.01004 O  1    -47.01011 O  1  
TI:    64 :   -47.01011 E  1    -47.01004 E  1    -47.01004 E  1    -47.01004 O  1    -47.01004 E  1    -47.01004 O  1    -47.01004 O  1    -47.01011 O  1  
TI:       0;(000)
TI:    65 :   -46.85977 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85977 E  1  
TI:    66 :   -46.85977 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85973 E  1    -46.85977 E  1  
TI:       0;(000)
TI:    67 :   -46.84827 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84827 E  1  
TI:    68 :   -46.84827 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84828 E  1    -46.84827 E  1  
TI:       0;(000)
TI:    69 :   -46.82163 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82163 E  1  
TI:    70 :   -46.82163 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82153 E  1    -46.82163 E  1  
TI:       0;(000)
TI:    71 :   -24.24286 O -1    -24.23815 E  1    -24.23815 E  1    -24.23814 E  1    -24.23815 E  1    -24.23814 E  1    -24.23814 E  1    -24.24286 O -1  
TI:    72 :   -24.24286 O -1    -24.23815 E  1    -24.23815 E  1    -24.23814 E  1    -24.23815 E  1    -24.23814 E  1    -24.23814 E  1    -24.24286 O -1  
TI:       0;(111)
TI:    73 :   -24.24266 E -1    -24.23806 O -1    -24.23806 O -1    -24.23807 O -1    -24.23806 O -1    -24.23807 O -1    -24.23807 O -1    -24.24266 E -1  
TI:    74 :   -24.24266 E -1    -24.23806 O -1    -24.23806 O -1    -24.23807 O -1    -24.23806 O -1    -24.23807 O -1    -24.23807 O -1    -24.24266 E -1  
TI:       0;(000)
TI:    75 :   -24.22751 E -1    -24.22697 E -1    -24.22697 E -1    -24.22696 E -1    -24.22697 E -1    -24.22696 E -1    -24.22696 E -1    -24.22749 E -1  
TI:    76 :   -24.22751 E -1    -24.22697 E -1    -24.22697 E -1    -24.22696 E -1    -24.22697 E -1    -24.22696 E -1    -24.22696 E -1    -24.22749 E -1  
TI:       0;(000)
TI:    77 :   -24.22566 O  1    -24.22680 O  1    -24.22680 O  1    -24.22681 O  1    -24.22680 O  1    -24.22681 O  1    -24.22681 O  1    -24.22568 O  1  
TI:    78 :   -24.22566 O  1    -24.22680 O  1    -24.22680 O  1    -24.22681 O  1    -24.22680 O  1    -24.22681 O  1    -24.22681 O  1    -24.22568 O  1  
TI:       0;(000)
TI:    79 :   -21.25117 O -1    -21.25293 E  1    -21.25293 E  1    -21.25281 E  1    -21.25293 E  1    -21.25281 E  1    -21.25281 E  1    -21.25120 O -1  
TI:    80 :   -21.25117 O -1    -21.25293 E  1    -21.25293 E  1    -21.25281 E  1    -21.25293 E  1    -21.25281 E  1    -21.25281 E  1    -21.25120 O -1  
TI:       0;(111)
TI:    81 :   -21.24907 E -1    -21.25020 O -1    -21.25020 O -1    -21.25030 O -1    -21.25020 O -1    -21.25030 O -1    -21.25030 O -1    -21.24904 E -1  
TI:    82 :   -21.24907 E -1    -21.25020 O -1    -21.25020 O -1    -21.25030 O -1    -21.25020 O -1    -21.25030 O -1    -21.25030 O -1    -21.24904 E -1  
TI:       0;(000)
TI:    83 :   -21.22799 E -1    -21.23148 E -1    -21.23148 E -1    -21.23140 E -1    -21.23148 E -1    -21.23140 E -1    -21.23140 E -1    -21.22805 E -1  
TI:    84 :   -21.22799 E -1    -21.23148 E -1    -21.23148 E -1    -21.23140 E -1    -21.23148 E -1    -21.23140 E -1    -21.23140 E -1    -21.22805 E -1  
TI:       0;(000)
TI:    85 :   -21.22608 O  1    -21.22890 O  1    -21.22890 O  1    -21.22900 O  1    -21.22890 O  1    -21.22900 O  1    -21.22900 O  1    -21.22602 O  1  
TI:    86 :   -21.22608 O  1    -21.22890 O  1    -21.22890 O  1    -21.22900 O  1    -21.22890 O  1    -21.22900 O  1    -21.22900 O  1    -21.22602 O  1  
TI:       0;(000)
TI:    87 :   -21.22018 E  1    -21.20924 O -1    -21.20924 O -1    -21.20916 O -1    -21.20924 O -1    -21.20916 O -1    -21.20916 O -1    -21.22008 E  1  
TI:    88 :   -21.22018 E  1    -21.20924 O -1    -21.20924 O -1    -21.20916 O -1    -21.20924 O -1    -21.20916 O -1    -21.20916 O -1    -21.22008 E  1  
TI:       0;(111)
TI:    89 :   -21.21634 O -1    -21.20591 E -1    -21.20591 E -1    -21.20597 E -1    -21.20591 E -1    -21.20597 E -1    -21.20597 E -1    -21.21644 O -1  
TI:    90 :   -21.21634 O -1    -21.20591 E -1    -21.20591 E -1    -21.20597 E -1    -21.20591 E -1    -21.20597 E -1    -21.20597 E -1    -21.21644 O -1  
TI:       0;(000)
TI:    91 :   -14.18040 E -1    -12.51311 E -1    -12.51311 E -1    -12.51063 O  1    -12.51311 E -1    -12.51063 O  1    -12.51063 O  1    -14.01788 E -1  
TI:    92 :   -14.18040 E -1    -12.51311 E -1    -12.51311 E -1    -12.51063 O  1    -12.51311 E -1    -12.51063 O  1    -12.51063 O  1    -14.01788 E -1  
TI:       1;(000)
TI:    93 :   -13.38490 O  1    -12.39144 E -1    -12.39144 E -1    -12.41706 E  1    -12.39144 E -1    -12.41706 E  1    -12.41706 E  1    -13.76418 O  1  
TI:    94 :   -13.38490 O  1    -12.39144 E -1    -12.39144 E -1    -12.41706 E  1    -12.39144 E -1    -12.41706 E  1    -12.41706 E  1    -13.76418 O  1  
TI:       1;(111)
TI:    95 :   -12.70197 E  1    -12.35712 O  1    -12.35712 O  1    -12.32554 E  1    -12.35712 O  1    -12.32554 E  1    -12.32554 E  1    -12.36400 E  1  
TI:    96 :   -12.70197 E  1    -12.35712 O  1    -12.35712 O  1    -12.32554 E  1    -12.35712 O  1    -12.32554 E  1    -12.32554 E  1    -12.36400 E  1  
TI:       0;(000)
TI:    97 :    -9.37363 O -1    -10.43896 O -1    -10.43896 O -1    -10.53204 O -1    -10.43896 O -1    -10.53204 O -1    -10.53204 O -1     -9.81101 O -1  
TI:    98 :    -9.37363 O -1    -10.43896 O -1    -10.43896 O -1    -10.53204 O -1    -10.43896 O -1    -10.53204 O -1    -10.53204 O -1     -9.81101 O -1  
TI:       0;(000)
TI:    99 :    -8.58323 E -1    -10.05349 E -1    -10.05349 E -1     -9.96141 E -1    -10.05349 E -1     -9.96141 E -1     -9.96141 E -1     -8.21714 E -1  
TI:   100 :    -8.58323 E -1    -10.05349 E -1    -10.05349 E -1     -9.96141 E -1    -10.05349 E -1     -9.96141 E -1     -9.96141 E -1     -8.21714 E -1  
TI:       0;(000)
TI:   101 :    -2.46912 O  1     -5.32147 O  1     -5.32147 O  1     -5.00740 O  1     -5.32147 O  1     -5.00740 O  1     -5.00740 O  1     -2.78070 O  1  
TI:   102 :    -2.46912 O  1     -5.32147 O  1     -5.32147 O  1     -5.00740 O  1     -5.32147 O  1     -5.00740 O  1     -5.00740 O  1     -2.78070 O  1  
TI:       0;(000)
TI:   103 :    -2.27566 E  1     -3.56085 O -1     -3.56085 O -1     -4.21286 E  1     -3.56085 O -1     -4.21286 E  1     -4.21286 E  1     -1.91859 E  1  
TI:   104 :    -2.27566 E  1     -3.56085 O -1     -3.56085 O -1     -4.21286 E  1     -3.56085 O -1     -4.21286 E  1     -4.21286 E  1     -1.91859 E  1  
TI:       1;(111)
TI:   105 :    -1.73208 E  1     -3.48875 E -1     -3.48875 E -1     -3.82153 O -1     -3.48875 E -1     -3.82153 O -1     -3.82153 O -1     -1.89977 O -1  
TI:   106 :    -1.73208 E  1     -3.48875 E -1     -3.48875 E -1     -3.82153 O -1     -3.48875 E -1     -3.82153 O -1     -3.82153 O -1     -1.89977 O -1  
TI:       1;(000)
TI:   107 :    -1.49186 O -1     -2.90015 E -1     -2.90015 E -1     -3.10120 O  1     -2.90015 E -1     -3.10120 O  1     -3.10120 O  1     -1.42440 O  1  
TI:   108 :    -1.49186 O -1     -2.90015 E -1     -2.90015 E -1     -3.10120 O  1     -2.90015 E -1     -3.10120 O  1     -3.10120 O  1     -1.42440 O  1  
TI:       0;(111)
TI:   109 :    -1.32212 E -1     -2.84952 O  1     -2.84952 O  1     -2.50047 E  1     -2.84952 O  1     -2.50047 E  1     -2.50047 E  1     -1.40429 O -1  
TI:   110 :    -1.32212 E -1     -2.84952 O  1     -2.84952 O  1     -2.50047 E  1     -2.84952 O  1     -2.50047 E  1     -2.50047 E  1     -1.40429 O -1  
TI:       0;(111)
TI:   111 :    -1.28864 O  1     -2.52636 E  1     -2.52636 E  1     -1.74138 O -1     -2.52636 E  1     -1.74138 O -1     -1.74138 O -1     -1.12299 O  1  
TI:   112 :    -1.28864 O  1     -2.52636 E  1     -2.52636 E  1     -1.74138 O -1     -2.52636 E  1     -1.74138 O -1     -1.74138 O -1     -1.12299 O  1  
TI:       1;(000)
TI:   113 :    -1.09567 O -1     -2.00320 O -1     -2.00320 O -1     -1.55167 E -1     -2.00320 O -1     -1.55167 E -1     -1.55167 E -1     -1.02879 O -1  
TI:   114 :    -1.09567 O -1     -2.00320 O -1     -2.00320 O -1     -1.55167 E -1     -2.00320 O -1     -1.55167 E -1     -1.55167 E -1     -1.02879 O -1  
TI:       0;(000)
TI:   115 :    -0.79835 O  1     -0.96980 O  1     -0.96980 O  1     -1.39689 O  1     -0.96980 O  1     -1.39689 O  1     -1.39689 O  1     -1.00962 E -1  
TI:   116 :    -0.79835 O  1     -0.96980 O  1     -0.96980 O  1     -1.39689 O  1     -0.96980 O  1     -1.39689 O  1     -1.39689 O  1     -1.00962 E -1  
TI:       1;(111)
TI:   117 :    -0.22789 E  1     -0.25957 O -1     -0.25957 O -1     -0.71475 O -1     -0.25957 O -1     -0.71475 O -1     -0.71475 O -1     -0.31498 E -1  
TI:   118 :    -0.22789 E  1     -0.25957 O -1     -0.25957 O -1     -0.71475 O -1     -0.25957 O -1     -0.71475 O -1     -0.71475 O -1     -0.31498 E -1  
TI:       1;(000)
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI: delta_i:               1                -1                -1                -1                -1                -1                -1                -1  
TI: Z2-invariants: 1;(000) -> strong TI
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI:   119 :     0.28647 O -1      0.68323 E -1      0.68323 E -1      1.20994 E -1      0.68323 E -1      1.20994 E -1      1.20994 E -1      0.52102 E -1  
TI:   120 :     0.28647 O -1      0.68323 E -1      0.68323 E -1      1.20994 E -1      0.68323 E -1      1.20994 E -1      1.20994 E -1      0.52102 E -1  
TI:       0;(000)
TI:   121 :     1.42635 E -1      2.15012 E -1      2.15012 E -1      2.19162 E -1      2.15012 E -1      2.19162 E -1      2.19162 E -1      1.14607 O  1  
TI:   122 :     1.42635 E -1      2.15012 E -1      2.15012 E -1      2.19162 E -1      2.15012 E -1      2.19162 E -1      2.19162 E -1      1.14607 O  1  
TI:       1;(111)
TI:   123 :     1.44752 O  1      2.90998 O  1      2.90998 O  1      2.58673 O  1      2.90998 O  1      2.58673 O  1      2.58673 O  1      1.77187 E  1  
TI:   124 :     1.44752 O  1      2.90998 O  1      2.90998 O  1      2.58673 O  1      2.90998 O  1      2.58673 O  1      2.58673 O  1      1.77187 E  1  
TI:       0;(000)
TI:   125 :     2.20846 E  1      3.38872 E  1      3.38872 E  1      3.02035 E  1      3.38872 E  1      3.02035 E  1      3.02035 E  1      2.51540 E  1  
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI: 
 
 CPU   : Z2 invariant: cpu time:           1.48 sec
 
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.00 sec   0.00% done ETA=N/A
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.14 sec   0.67% done ETA=20.86s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           2.08 sec   9.40% done ETA=22.14s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           4.11 sec  18.79% done ETA=21.87s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           6.12 sec  28.19% done ETA=21.71s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           8.14 sec  37.58% done ETA=21.66s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          10.16 sec  46.98% done ETA=21.63s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          12.18 sec  56.38% done ETA=21.60s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          14.19 sec  65.77% done ETA=21.57s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          16.20 sec  75.17% done ETA=21.55s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          18.22 sec  84.56% done ETA=21.55s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          20.24 sec  93.96% done ETA=21.54s

Band structure/band weights calculated !

 
 CPU   : Total KOHNSHAM bandstructure plot: cpu time:          21.53 sec
 
 
 CPU   : Kohn-Sham equation: cpu time:          67.97 sec
 
|----------------------------------|
|      ONSITE ORBITAL MOMENTS      |
| atom   site    orbital moment    |
|----------------------------------|
| Bi       1         0.00000       |
| Bi       2         0.00000       |
| Se       3         0.00000       |
| Se       4         0.00000       |
| Se       5         0.00000       |
|----------------------------------|
 
 CPU   : Net density: cpu time:           0.27 sec
 
 
 CPU   : Occupation numbers: cpu time:          18.64 sec
 
 
 CPU   : Overlap density: cpu time:           2.54 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Bi   41.14988590   41.14988590   82.29977180   83.00000000   -0.70022820
  2  Bi   41.14988590   41.14988590   82.29977180   83.00000000   -0.70022820
  3  Se   17.30708654   17.30708654   34.61417309   34.00000000    0.61417309
  4  Se   17.19657358   17.19657358   34.39314717   34.00000000    0.39314717
  5  Se   17.19657358   17.19657358   34.39314717   34.00000000    0.39314717
------------------------------------------------------------------------------
sum  :   134.00000551  134.00000551  268.00001102  268.00000000    0.00001102
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
      268.00   268.0000110      0.0000000   134.0000055    134.0000055
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Bi    |   1    |  0.0000000   |     83.00   |
|   Bi    |   2    |  0.0000000   |     83.00   |
|   Se    |   3    |  0.0000000   |     34.00   |
|   Se    |   4    |  0.0000000   |     34.00   |
|   Se    |   5    |  0.0000000   |     34.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:          21.46 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:   -30746.26781055
EBand:   -31046.43113306
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:      -50421.5164500659       57906.99169382    -107299.72898060      -1028.77916329

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

estack     :      -50421.51645007
eav  ,deav :      -50421.51645007            0.00000000

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

 
 CPU   : fplo step: cpu time:         104.34 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:         104.37 sec
 
SCF: 
SCF: iteration  1  dimension  0  last deviation u=  0.31E-06 CONVERGED

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : total fplo calculation: cpu time:         104.38 sec
 
TERMINATION: Finished : SCF calculation
