------------------------------------------------------------------------
|                                                                      |
|    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     : 48                                                     |
|                                                                      |
------------------------------------------------------------------------
| date        : Thu Oct 30 17:35:14 2014                               |
| host        : unas                                                   |
------------------------------------------------------------------------
File =.sym exists!
File =.in exists!
------------------------------------------------------------------------
Compound: Mg B2
------------------------------------------------------------------------
------------------------------------------------------------------------
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","Thu Oct 30 16:12:46 2014","fedit (14.00-45-x86_64)"};

    char[*] compound="Mg B2";
};


section structure_information{

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


    struct {int number;char[*] symbol;} spacegroup
    ={191,"P6/MMM"};

    int subgroupgenerators[*]={
    };

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

    real lattice_constants[3]={3.078,3.078,3.552
    };
    real axis_angles[3]={90.,90.,120
    };
    int max_L=4;
    int nsort=2;

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

};


section structure_dependend{

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


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


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


    struct {char[20] label;real kpoint[3];} special_sympoints[*]
    ={
        {"$~G",{0,0,0}}
        ,{"M",{0.577350269189626,0,0}}
        ,{"K",{0.577350269189626,1/3,0}}
        ,{"$~G",{0,0,0}}
        ,{"A",{0,0,0.433277027027027}}
        ,{"L",{0.577350269189626,0,0.433277027027027}}
        ,{"H",{0.577350269189626,1/3,0.433277027027027}}
        ,{"A",{0,0,0.433277027027027}}
    };

};


section mesh{

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


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

};


section brillouin{

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


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


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

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


section bandstructure_plot{

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


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

};


section iteration_control{

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


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


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

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

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

};


section forces{

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


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

    logical force_in_each_step=f;
    logical approx_nodndL_ewald=f;

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

    int geomopt_sites[*]={
    };
};


section options{

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


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

    real ex_field_strength=1;

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


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


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


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

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

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


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

    logical calc_etot=t;
};


section cpa{

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


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


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


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


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

};


section numerics{

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


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


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


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


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

    #WARNING: cutoff is obsolete now

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


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

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


section LSDA_U{
    logical make_lsdau=f;

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


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


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

    real lsdau_dmat_deviation=1.e-2;

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

};


section OPC{
    logical make_opc=f;

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


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


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

};


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

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


    struct {logical active;} topological_insulator
    ={f};


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

};


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

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

------------------------------------------------------------------------
Unit of length    : Angstroem
Spacegroup        :  191 - P6/MMM
Lattice constants : 3.078      3.078      3.552
Axis angles       : 90.        90.        120

               Wyckoff positions

Number of Wyckoff positions :    2
No.   Element   X          Y          Z
   1    Mg      0.         0.         0.
   2    B       1/3        2/3        1/2

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

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

                   SYMMETRYGROUP

Space group      : 191 - P6/MMM
Point group      :  32 - D6H
Inversion        : yes
Symmorphic       : yes

                   OPERATIONS


(The XYZ-operation symbols "(A,B,C)+(t1,t2,t3)" mean:
 if a vector is given relative to the lattice basis vectors
 r=X*a1+Y*a2+Z*a3 then it is transformed into
 r'=(A+t1)*a1+(B+t2)*a2+(C+t3)*a2,
 for RTG lattices the operations refer to the corresponding
 STG unit cell!)


Group Generators      : 3
Index   rotation          translation      : symbol
27:   (+X-Y,+X  ,+Z  ) + (0   ,0   ,0   )  :   C1/6(z)
 1:   (-X  ,-X+Y,-Z  ) + (0   ,0   ,0   )  :   C2(90)
32:   (-X  ,-Y  ,-Z  ) + (0   ,0   ,0   )  :   I

Full Group Operations : 24
Index   rotation          translation      : symbol
 0:   (+X  ,+Y  ,+Z  ) + (0   ,0   ,0   )  :   E
 1:   (-X  ,-X+Y,-Z  ) + (0   ,0   ,0   )  :   C2(90)
 2:   (+X  ,+X-Y,-Z  ) + (0   ,0   ,0   )  :   C2(0)
 3:   (-X  ,-Y  ,+Z  ) + (0   ,0   ,0   )  :   C2(z)
24:   (+Y  ,-X+Y,+Z  ) + (0   ,0   ,0   )  :   C5/6(z)
25:   (-X+Y,-X  ,+Z  ) + (0   ,0   ,0   )  :   C2/3(z)
26:   (-Y  ,+X-Y,+Z  ) + (0   ,0   ,0   )  :   C1/3(z)
27:   (+X-Y,+X  ,+Z  ) + (0   ,0   ,0   )  :   C1/6(z)
28:   (+Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy[30])
29:   (-X+Y,+Y  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy[60])
30:   (-Y  ,-X  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy[-60])
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)
34:   (-X  ,-X+Y,+Z  ) + (0   ,0   ,0   )  :   s(0)
35:   (+X  ,+Y  ,-Z  ) + (0   ,0   ,0   )  :   s(z)
56:   (-Y  ,+X-Y,-Z  ) + (0   ,0   ,0   )  :   S1/3(z)
57:   (+X-Y,+X  ,-Z  ) + (0   ,0   ,0   )  :   S1/6(z)
58:   (+Y  ,-X+Y,-Z  ) + (0   ,0   ,0   )  :   S5/6(z)
59:   (-X+Y,-X  ,-Z  ) + (0   ,0   ,0   )  :   S5/3(z)
60:   (-Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[30])
61:   (+X-Y,-Y  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[60])
62:   (+Y  ,+X  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[-60])
63:   (-X+Y,+Y  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[-30])

                   TRANSLATION

lattice constants:  5.816577012730269      5.816577012730269      6.712307195977232
axis angles      :  90.000000000000000     90.000000000000000     120.000000000000000
bravais lattice  : SH
primitive to bravais transformation
      b1  : 1    0    0
      b2  : 0    1    0
      b3  : 0    0    1
unit vectors of primitive lattice (SH)
      u1  :  0.866025403784439     -0.500000000000000      0.000000000000000
      u2  :  0.000000000000000      1.000000000000000      0.000000000000000
      u3  :  0.000000000000000      0.000000000000000      1.000000000000000
lattice vectors
      a1  :  5.037303456093015     -2.908288506365134      0.000000000000000
      a2  :  0.000000000000000      5.816577012730269      0.000000000000000
      a3  :  0.000000000000000      0.000000000000000      6.712307195977232
reciprocial lattice vectors / 2*Pi
      g1  :  0.198518911698762      0.000000000000000      0.000000000000000
      g2  :  0.099259455849381      0.171922420662768     -0.000000000000000
      g3  : -0.000000000000000      0.000000000000000      0.148980070608108


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

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

               Wyckoff positions
Number of Wyckoff positions :    2
No.   Element    X                      Y                      Z                      Concentration
   1    Mg       0.000000000000000      0.000000000000000      0.000000000000000      1.000000000000000
   2    B        0.333333333333333      0.666666666666667      0.500000000000000      1.000000000000000


                 Atom sites

Number of sites :    3
Number of real sites :    3
Number of nonempty real sites :    3
No.  Element WPS CPA-Block    X                      Y                      Z
   1   Mg     1      1        0.000000000000000      0.000000000000000      0.000000000000000
   2   B      2      2        1.679101152031005     -2.908288506365134     -3.356153597988616
   3   B      2      3       -1.679101152031005      2.908288506365134      3.356153597988616

Structure type: Crystal


Averaged WS radius :    2.50136 Bohr radii
Vuc                :            196.669684537407875 Bohr radii


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

========================================================================
rho*fws=     2.50136actual rws=     2.50136
rho*fws=     2.50129actual rws=     2.50136
rho*fws=     2.50129actual rws=     2.50136
rcut(    1)=             6.639296438949012
rcut(    2)=             6.898536203915407
------------------------------------------------------------------------
Number of diferent sites (Naps) :     3
maximum atoms at one site       :     1
pointer ---    tau(1..3,1..nsite)    --- atoms
   1           0.0000  0.0000  0.0000        1      isrt :    1
                                                    isa  :    1
   2           1.6791 -2.9083 -3.3562        1      isrt :    2
                                                    isa  :    2
   3          -1.6791  2.9083  3.3562        1      isrt :    2
                                                    isa  :    3
------------------------------------------------------------------------

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

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

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Mg     1       200    0.100E-05    6.639296   1.000000   6.639296
 B      2       200    0.100E-05    6.898536   1.000000   6.898536

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Mg      12.00000    12.00000
   2    2    2      B        5.00000     5.00000
   3    2    3      B        5.00000     5.00000
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.736); N=(14); 1s: /  S2s Q=(0) P=(1);  S2p Q=(0) P=(1);  D3s Q=(0,2.459) P=(0.9,0.795);  D3p Q=(2,2.63) P=(0.9,0.832);  S3d Q=(3.138) P=(0.75);
    2 P=(0.634); N=(14); :  S1s Q=(0) P=(1); /  D2s Q=(0,2.869) P=(0.95,0.795);  D2p Q=(0,2.563) P=(1,0.868);  S3d Q=(5.32) P=(0.83);
------------------------------------------------------------------------
End  : content of =.basdef
------------------------------------------------------------------------
--------------------------------------------------------------------------
--------------------------------------------------------------------------
         Vatom-classes and ionicities
--------------------------------------------------------------------------
   sort     state           vat-class   Q      S     N       p        px
--------------------------------------------------------------------------
    1 Mg     1 1s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Mg     1 2s      val      1   0.0000   0.0000 14.00   0.7360   1.0000
    1 Mg     2 2p      val      1   0.0000   0.0000 14.00   0.7360   1.0000
    1 Mg     3 3s      val      1   0.0000   0.0000 14.00   0.7360   0.9000
    1 Mg     4 4s      val      2   2.4590   0.0000 14.00   0.7360   0.7950
    1 Mg     5 3p      val      3   2.0000   0.0000 14.00   0.7360   0.9000
    1 Mg     6 4p      val      4   2.6300   0.0000 14.00   0.7360   0.8320
    1 Mg     7 3d      val      5   3.1380   0.0000 14.00   0.7360   0.7500
    2 B      1 1s      val      1   0.0000   0.0000 14.00   0.6340   1.0000
    2 B      2 2s      val      1   0.0000   0.0000 14.00   0.6340   0.9500
    2 B      3 3s      val      2   2.8690   0.0000 14.00   0.6340   0.7950
    2 B      4 2p      val      1   0.0000   0.0000 14.00   0.6340   1.0000
    2 B      5 3p      val      3   2.5630   0.0000 14.00   0.6340   0.8680
    2 B      6 3d      val      4   5.3200   0.0000 14.00   0.6340   0.8300
--------------------------------------------------------------------------

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

Number of occupied valence bands (averaged):     20.00000



 BZMESH:   133 irreducible k-points from   1728 ( 12 12 12 )

 TETIRR:      4920 inequivalent tetrahedra from     10368
------------------------------------------------------------------------

make_lattice: N1         7
make_lattice: N2         7
make_lattice: N3         8

 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                   :    0.75786
MAXIMUM RECIPROCIAL VECTOR NORM   :    6.39441
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:    859

DIMENSIONS OF MATRICES
valence matrix dimension                        45
core    matrix dimension                         1
max number of valence states per atom           17
max number of core    states per atom            1
max number of bands                             45
    number of k-points                         133
size of v-v coefficient matrix              538650
size of c-v coefficient matrix               11970
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Mg      1           1         1
    2  B       2           1         0
    3  B       2           1         0
              valence block
 site  El start_index  end_index  length 
    1  Mg      1          17        17
    2  B      18          31        14
    3  B      32          45        14
------------------------------------------------------------------------

scalar relativistic calculation!


XC version :    9 - Perdew Wang 92               (LSDA)  

rho*fws=     2.50136actual rws=     2.50136
rho*fws=     2.50129actual rws=     2.50136
rho*fws=     2.50129actual rws=     2.50136
rcut(    1)=             6.639296438949012
rcut(    2)=             6.898536203915407

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Mg     1       200    0.100E-05    6.639296   1.000000   6.639296
 B      2       200    0.100E-05    6.898536   1.000000   6.898536

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

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

 
 CPU   : densin: cpu time:           0.00 sec
 

END DENSITY LOADING
========================================================================
Maximum radial mesh radius :              6.898536203915407
Maximum LOI Cut-off radius :             13.797072407830814
Maximum of       pairs:  60

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Mg    1      2.3739     2.3739         22                178             |
-----------------------------------------------------------------------------
|  B     2      1.6791     1.6791         23                163             |
-----------------------------------------------------------------------------
|  B     3      1.6791     1.6791         23                163             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Mg   1   Mg   1        58                      8             5.8166  13.4308|
-------------------------------------------------------------------------------
| Mg   1   B    2        60                      7             4.7478  13.4282|
-------------------------------------------------------------------------------
| Mg   1   B    3        60                      7             4.7478  13.4282|
-------------------------------------------------------------------------------
| B    2   B    2        58                      8             5.8166  13.4308|
-------------------------------------------------------------------------------
| B    2   B    3        45                      8             3.3582  13.4328|
-------------------------------------------------------------------------------
| B    3   B    3        58                      8             5.8166  13.4308|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
isa=   3
Total number of irreducible points:   2534
Total number of skipped     points:    692
============================== END   molinit============================== 


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

------------------------------------------------------------------------
==========         RELATIVISTIC ATOMIC ENERGIES               ==========
------------------------------------------------------------------------
| ATOM  ELECTRON           ENERGY      COMPRESSION     TYPE    SORT    |
------------------------------------------------------------------------
|  Mg     1s1 1/2         -46.05990353      none        core    1      |
------------------------------------------------------------------------
|  Mg     2s 1/2           -2.91391759  4.887  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     2p 1/2           -1.72401463  4.887  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     2p 3/2           -1.71341159  4.887  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3s 1/2           -0.09647321  4.398  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     4s 1/2            0.37390308  3.885  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3p 1/2           -0.40263279  4.398  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3p 3/2           -0.40136477  4.398  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     4p 1/2            0.37104554  4.066  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     4p 3/2            0.37309438  4.066  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3d 3/2           -0.59583162  3.665  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3d 5/2           -0.59568611  3.665  14.000 valence   1      |
------------------------------------------------------------------------
|  B      1s 1/2           -6.56578776  4.374  14.000 valence   2      |
------------------------------------------------------------------------
|  B      2s 1/2           -0.32467027  4.155  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3s 1/2           -0.09496385  3.477  14.000 valence   2      |
------------------------------------------------------------------------
|  B      2p 1/2           -0.10551764  4.374  14.000 valence   2      |
------------------------------------------------------------------------
|  B      2p 3/2           -0.10535763  4.374  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3p 1/2           -0.13223085  3.796  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3p 3/2           -0.13196151  3.796  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3d 3/2           -1.48999581  3.630  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3d 5/2           -1.48986377  3.630  14.000 valence   2      |
------------------------------------------------------------------------
==========       SCALARRELATIVISTIC ATOMIC ENERGIES           ==========
------------------------------------------------------------------------
|  Mg     1s1             -46.05990353      none        core    1      |
------------------------------------------------------------------------
|  Mg     2s               -2.91391759  4.887  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     2p               -1.71694594  4.887  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3s               -0.09647321  4.398  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     4s                0.37390308  3.885  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3p               -0.40178744  4.398  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     4p                0.37241144  4.066  14.000 valence   1      |
------------------------------------------------------------------------
|  Mg     3d               -0.59574431  3.665  14.000 valence   1      |
------------------------------------------------------------------------
|  B      1s               -6.56578776  4.374  14.000 valence   2      |
------------------------------------------------------------------------
|  B      2s               -0.32467027  4.155  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3s               -0.09496385  3.477  14.000 valence   2      |
------------------------------------------------------------------------
|  B      2p               -0.10541097  4.374  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3p               -0.13205129  3.796  14.000 valence   2      |
------------------------------------------------------------------------
|  B      3d               -1.48991658  3.630  14.000 valence   2      |
------------------------------------------------------------------------
--------------------------------------------------
--------------------------------------------------
bascheck: core    states are o.k.
bascheck: valence states are o.k.

------------------------------------------------------------------------
|                  MINIMAL RADIUS FOR THE LOCAL BASIS FUNCTIONS        |
------------------------------------------------------------------------
| ATOM   ELECTRON    RMIN_LA  RMIN_SA   RMIN_LD  RMIN_SD  TYPE    SORT |
------------------------------------------------------------------------
|  Mg  1s1           2.1729   1.8422    0.0000   0.0000     Core     1 |
------------------------------------------------------------------------
|  Mg                2.1729   1.8422    0.0000   0.0000     Core     1 |
------------------------------------------------------------------------
|  Mg  2s            6.3081   5.7793    0.0000   0.0000   Valence    1 |
|  Mg  2p            6.6393   6.1415    6.0369   5.6183   Valence    1 |
|  Mg  3s            6.3353   6.1559    0.0000   0.0000   Valence    1 |
|  Mg  4s            6.2494   6.0600    0.0000   0.0000   Valence    1 |
|  Mg  3p            6.3303   6.1537    5.8775   5.8509   Valence    1 |
|  Mg  4p            6.2038   6.0256    5.6796   5.6346   Valence    1 |
|  Mg  3d            5.4145   5.2700    4.8401   5.0533   Valence    1 |
------------------------------------------------------------------------
|  Mg                6.6393   6.1559    6.0369   5.8509   Valence    1 |
------------------------------------------------------------------------
------------------------------------------------------------------------
|  B                 0.0000   0.0000    0.0000   0.0000     Core     2 |
------------------------------------------------------------------------
|  B   1s            5.0871   4.2048    0.0000   0.0000   Valence    2 |
|  B   2s            5.9967   5.8206    0.0000   0.0000   Valence    2 |
|  B   3s            5.9090   5.7164    0.0000   0.0000   Valence    2 |
|  B   2p            6.2800   6.0964    5.6386   5.7755   Valence    2 |
|  B   3p            6.1970   6.0002    5.4904   5.6402   Valence    2 |
|  B   3d            5.3543   5.2029    4.7457   4.9865   Valence    2 |
------------------------------------------------------------------------
|  B                 6.2800   6.0964    5.6386   5.7755   Valence    2 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     2.17288827                      |
| max extension of valence states=     6.63929644                      |
| max extension of state         =     6.63929644                      |
------------------------------------------------------------------------
------------------------------------------------------------------------
Start: content of =.wandef
------------------------------------------------------------------------

doit

---- real space grid for pictures of WFs ---------------------

WF_grid_basis conv prim
WF_grid_directions      2   0   0
                        0   2   0
                        0   0   2



WF_grid_subdivision  30 30 30

#WF_grid_origin       -0.5 -0.5 -0.5





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

ham_cutoff 15
WF_ham_threshold 0.001

WF_coeff_threshold 0.001

WF_write_coeff_stats on
ham_write_t_stats on


----- ham export grid --------

k_grid_basis prim
k_grid_directions       1 0 0
                        0 1 0
                        0 0 1
k_grid_subdivision  1 1 1
k_grid_incl_periodic_points off


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

------------------------------------------------------------------------
wandef
    off
    name B Bsp1
    emin -15 -15
    emax 0 0
    de 1.0 1.0
    delower 1 1
    deupper 1 1
    contrib
        site 2
        difvec -0.839550576016 1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 2
        difvec -0.839550576016 1.45414425318 0.0
        xaxis -0.5 0.866025403784 0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237
    contrib
        site 3
        difvec 0.839550576016 -1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 3
        difvec 0.839550576016 -1.45414425318 0.0
        xaxis 0.5 -0.866025403784 -0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237

------------------------------------------------------------------------
wandef
    off
    name B Bsp2
    emin -15 -15
    emax 0 0
    de 1.0 1.0
    delower 1 1
    deupper 1 1
    contrib
        site 2
        difvec -0.839550576016 -1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 2
        difvec -0.839550576016 -1.45414425318 0.0
        xaxis -0.5 -0.866025403784 0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237
    contrib
        site 3
        difvec 0.839550576016 1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 3
        difvec 0.839550576016 1.45414425318 0.0
        xaxis 0.5 0.866025403784 -0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237

------------------------------------------------------------------------
wandef
    off
    name B Bsp3
    emin -15 -15
    emax 0 0
    de 1.0 1.0
    delower 1 1
    deupper 1 1
    contrib
        site 2
        difvec 1.67910115203 0.0 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 2
        difvec 1.67910115203 0.0 0.0
        xaxis 1.0 -2.22044604925e-16 0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237
    contrib
        site 3
        difvec -1.67910115203 0.0 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 3
        difvec -1.67910115203 0.0 0.0
        xaxis -1.0 2.22044604925e-16 -0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237

------------------------------------------------------------------------
wandef
    on
    name B ABsp1
    emin 8 8
    emax 8.1 8.1
    de 1.0 1.0
    delower 8 8
    deupper 10 10
    contrib
        site 2
        difvec -0.839550576016 1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 2
        difvec -0.839550576016 1.45414425318 0.0
        xaxis -0.5 0.866025403784 0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237
    contrib
        site 3
        difvec 0.839550576016 -1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac -1.0
    contrib
        site 3
        difvec 0.839550576016 -1.45414425318 0.0
        xaxis 0.5 -0.866025403784 -0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac -1.41421356237

------------------------------------------------------------------------
wandef
    on
    name B ABsp2
    emin 8 8
    emax 8.1 8.1
    de 1.0 1.0
    delower 8 8
    deupper 10 10
    contrib
        site 2
        difvec -0.839550576016 -1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 2
        difvec -0.839550576016 -1.45414425318 0.0
        xaxis -0.5 -0.866025403784 0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237
    contrib
        site 3
        difvec 0.839550576016 1.45414425318 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac -1.0
    contrib
        site 3
        difvec 0.839550576016 1.45414425318 0.0
        xaxis 0.5 0.866025403784 -0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac -1.41421356237

------------------------------------------------------------------------
wandef
    on
    name B ABsp3
    emin 8 8
    emax 8.1 8.1
    de 1.0 1.0
    delower 8 8
    deupper 10 10
    contrib
        site 2
        difvec 1.67910115203 0.0 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac 1.0
    contrib
        site 2
        difvec 1.67910115203 0.0 0.0
        xaxis 1.0 -2.22044604925e-16 0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac 1.41421356237
    contrib
        site 3
        difvec -1.67910115203 0.0 0.0
        xaxis 1.0 0.0 0.0
        zaxis 0.0 0.0 1.0
        orb 2s+0
        fac -1.0
    contrib
        site 3
        difvec -1.67910115203 0.0 0.0
        xaxis -1.0 2.22044604925e-16 -0.0
        zaxis 0.0 0.0 1.0
        orb 2p+1
        fac -1.41421356237
------------------------------------------------------------------------
End  : content of =.wandef
------------------------------------------------------------------------

------------------------------------------------------------------------
                   Wannier definitions

Number of Wannier definitions:    3
WF_grid_basis       conventional

WF_grid_directions  2 0 0 
                    0 2 0 
                    0 0 2 
WF_grid_subdivisions   30    30    30

WF_grid_origin      0 0 0

ham_cutoff            15.00000

WF_coeff_threshold     0.00100

WF_ham_threshold       0.00100

slab_direction         0.00000    0.00000    0.00000

WF_write_coeff_stats   on 
ham_write_t_stats      on 

k_grid_basis        primitive

k_grid_directions   1 0 0 
                    0 1 0 
                    0 0 1 
k_grid_subdivisions     1     1     1

k_grid_incl_periodic_points   off

wandef               1
    name         B ABsp1          
    emin              8.00000000
    emax              8.10000000
    delower           8.00000000
    deupper          10.00000000
    lband              0       0
    uband              0       0
         center       2.51865173      -4.36243276      -3.35615360
    contrib          1
         site        2
         difvec      -0.83955058       1.45414425       0.00000000
         xaxis        1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2s+0
         ivr         2
         factor       0.40824829   +i      0.00000000


    contrib          2
         site        2
         difvec      -0.83955058       1.45414425       0.00000000
         xaxis       -0.50000000       0.86602540       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2p+1
         ivr         4
         factor       0.57735027   +i      0.00000000


    contrib          3
         site        3
         difvec       0.83955058      -1.45414425       0.00000000
         xaxis        1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2s+0
         ivr         2
         factor      -0.40824829   +i      0.00000000


    contrib          4
         site        3
         difvec       0.83955058      -1.45414425       0.00000000
         xaxis        0.50000000      -0.86602540       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2p+1
         ivr         4
         factor      -0.57735027   +i      0.00000000




wandef               2
    name         B ABsp2          
    emin              8.00000000
    emax              8.10000000
    delower           8.00000000
    deupper          10.00000000
    lband              0       0
    uband              0       0
         center       2.51865173      -1.45414425      -3.35615360
    contrib          1
         site        2
         difvec      -0.83955058      -1.45414425       0.00000000
         xaxis        1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2s+0
         ivr         2
         factor       0.40824829   +i      0.00000000


    contrib          2
         site        2
         difvec      -0.83955058      -1.45414425       0.00000000
         xaxis       -0.50000000      -0.86602540       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2p+1
         ivr         4
         factor       0.57735027   +i      0.00000000


    contrib          3
         site        3
         difvec       0.83955058       1.45414425       0.00000000
         xaxis        1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2s+0
         ivr         2
         factor      -0.40824829   +i      0.00000000


    contrib          4
         site        3
         difvec       0.83955058       1.45414425       0.00000000
         xaxis        0.50000000       0.86602540       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2p+1
         ivr         4
         factor      -0.57735027   +i      0.00000000




wandef               3
    name         B ABsp3          
    emin              8.00000000
    emax              8.10000000
    delower           8.00000000
    deupper          10.00000000
    lband              0       0
    uband              0       0
         center       0.00000000      -2.90828851      -3.35615360
    contrib          1
         site        2
         difvec       1.67910115       0.00000000       0.00000000
         xaxis        1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2s+0
         ivr         2
         factor       0.40824829   +i      0.00000000


    contrib          2
         site        2
         difvec       1.67910115       0.00000000       0.00000000
         xaxis        1.00000000      -0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2p+1
         ivr         4
         factor       0.57735027   +i      0.00000000


    contrib          3
         site        3
         difvec      -1.67910115       0.00000000       0.00000000
         xaxis        1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2s+0
         ivr         2
         factor      -0.40824829   +i      0.00000000


    contrib          4
         site        3
         difvec      -1.67910115       0.00000000       0.00000000
         xaxis       -1.00000000       0.00000000       0.00000000
         zaxis        0.00000000       0.00000000       1.00000000
         orbital 2p+1
         ivr         4
         factor      -0.57735027   +i      0.00000000




------------------------------------------------------------------------
              Determining the symmetries of the Molecular 
           orbitals (MO) defining the Wannier functions (WF)

Rep mat of MO:
operation E
printmat: 	
     1.00000       0            0      
      0           1.00000       0      
      0            0           1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(90)
printmat: 	
      0          -1.00000       0      
    -1.00000       0            0      
      0            0          -1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(0)
printmat: 	
      0           1.00000       0      
     1.00000       0            0      
      0            0           1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(z)
printmat: 	
    -1.00000       0            0      
      0          -1.00000       0      
      0            0          -1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C5/6(z)
printmat: 	
      0            0          -1.00000 
    -1.00000       0            0      
      0          -1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2/3(z)
printmat: 	
      0           1.00000       0      
      0            0           1.00000 
     1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C1/3(z)
printmat: 	
      0            0           1.00000 
     1.00000       0            0      
      0           1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C1/6(z)
printmat: 	
      0          -1.00000       0      
      0            0          -1.00000 
    -1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(xy[30])
printmat: 	
    -1.00000       0            0      
      0            0          -1.00000 
      0          -1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(xy[60])
printmat: 	
      0            0           1.00000 
      0           1.00000       0      
     1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(xy[-60])
printmat: 	
     1.00000       0            0      
      0            0           1.00000 
      0           1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation C2(xy[-30])
printmat: 	
      0            0          -1.00000 
      0          -1.00000       0      
    -1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation I
printmat: 	
    -1.00000       0            0      
      0          -1.00000       0      
      0            0          -1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(90)
printmat: 	
      0           1.00000       0      
     1.00000       0            0      
      0            0           1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(0)
printmat: 	
      0          -1.00000       0      
    -1.00000       0            0      
      0            0          -1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(z)
printmat: 	
     1.00000       0            0      
      0           1.00000       0      
      0            0           1.00000 
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation S1/3(z)
printmat: 	
      0            0           1.00000 
     1.00000       0            0      
      0           1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation S1/6(z)
printmat: 	
      0          -1.00000       0      
      0            0          -1.00000 
    -1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation S5/6(z)
printmat: 	
      0            0          -1.00000 
    -1.00000       0            0      
      0          -1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation S5/3(z)
printmat: 	
      0           1.00000       0      
      0            0           1.00000 
     1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(xy[30])
printmat: 	
     1.00000       0            0      
      0            0           1.00000 
      0           1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(xy[60])
printmat: 	
      0            0          -1.00000 
      0          -1.00000       0      
    -1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(xy[-60])
printmat: 	
    -1.00000       0            0      
      0            0          -1.00000 
      0          -1.00000       0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

operation s(xy[-30])
printmat: 	
      0            0           1.00000 
      0           1.00000       0      
     1.00000       0            0      
printmat: 	
      0            0            0      
      0            0            0      
      0            0            0      

                       E                   C2(90)                    C2(0)                    C2(z)                  C5/6(z)                  C2/3(z)                  C1/3(z)                  C1/6(z)               C2(xy[30])               C2(xy[60])              C2(xy[-60])              C2(xy[-30])                        I                    s(90)                     s(0)                     s(z)                  S1/3(z)                  S1/6(z)                  S5/6(z)                  S5/3(z)                s(xy[30])                s(xy[60])               s(xy[-60])               s(xy[-30])
      3.000 +i      0.000     -1.000 +i      0.000      1.000 +i      0.000     -3.000 +i      0.000      0.000 +i      0.000      0.000 +i      0.000      0.000 +i      0.000      0.000 +i      0.000     -1.000 +i      0.000      1.000 +i      0.000      1.000 +i      0.000     -1.000 +i      0.000     -3.000 +i      0.000      1.000 +i      0.000     -1.000 +i      0.000      3.000 +i      0.000      0.000 +i      0.000      0.000 +i      0.000      0.000 +i      0.000      0.000 +i      0.000      1.000 +i      0.000     -1.000 +i      0.000     -1.000 +i      0.000      1.000 +i      0.000

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

File '+wancoeff' found, will start wannier band processing.

reading KS-data:   4.5% done
reading KS-data:   9.0% done
reading KS-data:  13.5% done
reading KS-data:  18.0% done
reading KS-data:  22.6% done
reading KS-data:  27.1% done
reading KS-data:  31.6% done
reading KS-data:  36.1% done
reading KS-data:  40.6% done
reading KS-data:  45.1% done
reading KS-data:  49.6% done
reading KS-data:  54.1% done
reading KS-data:  58.6% done
reading KS-data:  63.2% done
reading KS-data:  67.7% done
reading KS-data:  72.2% done
reading KS-data:  76.7% done
reading KS-data:  81.2% done
reading KS-data:  85.7% done
reading KS-data:  90.2% done
reading KS-data:  94.7% done
reading KS-data:  99.2% done
reading bandplot-data:  19.7% done
reading bandplot-data:  39.4% done
reading bandplot-data:  59.1% done
reading bandplot-data:  78.8% done
reading bandplot-data:  98.5% done

START processing Wannier bands
END   processing Wannier bands

 
WARNING in MODULE WANNIER(make_wannier_fit):
  There are unclear issues for hoppings of multiband Wannier functions, be carefull!


START calculating WF
calculating WF:   4.5% done
calculating WF:   9.0% done
calculating WF:  13.5% done
calculating WF:  18.0% done
calculating WF:  22.6% done
calculating WF:  27.1% done
calculating WF:  31.6% done
calculating WF:  36.1% done
calculating WF:  40.6% done
calculating WF:  45.1% done
calculating WF:  49.6% done
calculating WF:  54.1% done
calculating WF:  58.6% done
calculating WF:  63.2% done
calculating WF:  67.7% done
calculating WF:  72.2% done
calculating WF:  76.7% done
calculating WF:  81.2% done
calculating WF:  85.7% done
calculating WF:  90.2% done
calculating WF:  94.7% done
calculating WF:  99.2% done
 WFciwansymloop iwan=                     1                     3
 WFciwansymloop iwan=                     2                     3
 WFciwansymloop iwan=                     3                     3
spin 1: WF(B ABsp1) -> WF(B ABsp1) at relative 
T=      0.00000      0.00000      0.00000  hop=            10.958158683107474 +i*             -0.000000000000000
T=      0.00000      5.81658      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=     -5.03730      2.90829      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=      0.00000     -5.81658      0.00000  hop=            -1.025844628620894 +i*             -0.000000000000000
T=      5.03730      2.90829      0.00000  hop=            -0.017235482342921 +i*              0.000000000000000
T=     -5.03730     -2.90829      0.00000  hop=            -0.017235482342921 +i*              0.000000000000000
T=      5.03730     -2.90829      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=      0.00000      0.00000      6.71231  hop=            -0.254380504145242 +i*             -0.000000000000000
T=      0.00000      0.00000     -6.71231  hop=            -0.254380504145242 +i*              0.000000000000000
T=     -5.03730      2.90829      6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730      2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730     -2.90829      6.71231  hop=            -0.013954989822292 +i*             -0.000000000000000
T=      0.00000     -5.81658     -6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      0.00000     -5.81658      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      0.00000      5.81658      6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      5.03730     -2.90829     -6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      5.03730     -2.90829      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      0.00000      5.81658     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      5.03730      2.90829      6.71231  hop=            -0.013954989822292 +i*             -0.000000000000000
T=     -5.03730     -2.90829     -6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=      5.03730      2.90829     -6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=     -5.03730      8.72487      0.00000  hop=             0.205478506167689 +i*              0.000000000000000
T=    -10.07461      0.00000      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=      5.03730     -8.72487      0.00000  hop=             0.205478506167689 +i*              0.000000000000000
T=      5.03730      8.72487      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=     10.07461      0.00000      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=     -5.03730     -8.72487      0.00000  hop=             0.130266702244676 +i*             -0.000000000000000
T=     10.07461     -5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=    -10.07461     -5.81658      0.00000  hop=            -0.035152690213647 +i*              0.000000000000000
T=      0.00000     11.63315      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=      0.00000    -11.63315      0.00000  hop=            -0.007819711109518 +i*             -0.000000000000000
T=     10.07461      5.81658      0.00000  hop=            -0.035152690213647 +i*              0.000000000000000
T=    -10.07461      5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=    -10.07461      0.00000     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=     -5.03730     -8.72487      6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      5.03730      8.72487     -6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     -5.03730      8.72487      6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=     10.07461      0.00000      6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      5.03730      8.72487      6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     -5.03730     -8.72487     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=    -10.07461      0.00000      6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=     -5.03730      8.72487     -6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=      5.03730     -8.72487     -6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=     10.07461      0.00000     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      5.03730     -8.72487      6.71231  hop=            -0.008278585577997 +i*             -0.000000000000000
T=      0.00000      0.00000    -13.42461  hop=             0.014311433554627 +i*              0.000000000000000
T=      0.00000      0.00000     13.42461  hop=             0.014311433554627 +i*              0.000000000000000
T=      0.00000     11.63315     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=     10.07461     -5.81658      6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=    -10.07461     -5.81658      6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=    -10.07461      5.81658      6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=     10.07461      5.81658     -6.71231  hop=             0.001503297145619 +i*             -0.000000000000000
T=    -10.07461     -5.81658     -6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=      0.00000     11.63315      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=     10.07461     -5.81658     -6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=     10.07461      5.81658      6.71231  hop=             0.001503297145619 +i*             -0.000000000000000
T=      0.00000    -11.63315     -6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=      0.00000    -11.63315      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=    -10.07461      5.81658     -6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=      5.03730      2.90829     13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=     -5.03730      2.90829     13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=      0.00000      5.81658    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      5.03730      2.90829    -13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      0.00000      5.81658     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=     -5.03730     -2.90829    -13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      0.00000     -5.81658    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      5.03730     -2.90829    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      0.00000     -5.81658     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=     -5.03730     -2.90829     13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=     -5.03730      2.90829    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      5.03730     -2.90829     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
spin 1: WF(B ABsp1) -> WF(B ABsp2) at relative 
T=      0.00000      2.90829      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      0.00000     -2.90829      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      5.03730     -0.00000      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=     -5.03730     -0.00000      0.00000  hop=             1.414155385840020 +i*              0.000000000000000
T=      0.00000      2.90829      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      0.00000      2.90829     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      0.00000     -2.90829      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      0.00000     -2.90829     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      5.03730      5.81658      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=     -5.03730      5.81658      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000244
T=      5.03730     -5.81658      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=     -5.03730     -5.81658      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=      5.03730     -0.00000      6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=     -5.03730     -0.00000     -6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=      5.03730     -0.00000     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -5.03730     -0.00000      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      0.00000      8.72487      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=      0.00000     -8.72487      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=     -5.03730      5.81658     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -5.03730      5.81658      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      5.03730      5.81658     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      5.03730      5.81658      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      5.03730     -5.81658     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -5.03730     -5.81658      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      5.03730     -5.81658      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -5.03730     -5.81658     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     10.07461      2.90829      0.00000  hop=            -0.095771791041276 +i*              0.000000000000033
T=    -10.07461      2.90829      0.00000  hop=            -0.095771791041275 +i*             -0.000000000000033
T=    -10.07461     -2.90829      0.00000  hop=            -0.095771791041276 +i*              0.000000000000033
T=     10.07461     -2.90829      0.00000  hop=            -0.095771791041275 +i*             -0.000000000000033
T=     -5.03730     11.63315      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=      5.03730     11.63315      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=      5.03730    -11.63315      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=     -5.03730    -11.63315      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=    -10.07461      8.72487      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=     10.07461      8.72487      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=    -10.07461     -8.72487      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=     10.07461     -8.72487      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=      0.00000      2.90829     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      0.00000      2.90829    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      0.00000     -2.90829    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      0.00000     -2.90829     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      5.03730     -0.00000     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      5.03730     -0.00000    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -5.03730     -0.00000    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -5.03730     -0.00000     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -5.03730     11.63315     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -5.03730     11.63315      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      5.03730     11.63315     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      5.03730     11.63315      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      5.03730    -11.63315     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -5.03730    -11.63315     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     -5.03730    -11.63315      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      5.03730    -11.63315      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      0.00000     14.54144      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=      0.00000    -14.54144      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=     10.07461      8.72487     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     10.07461      8.72487      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -10.07461      8.72487     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -10.07461      8.72487      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -10.07461     -8.72487      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     10.07461     -8.72487     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -10.07461     -8.72487     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     10.07461     -8.72487      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
spin 1: WF(B ABsp1) -> WF(B ABsp3) at relative 
T=     -2.51865      1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      2.51865     -1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      2.51865      4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=     -2.51865     -4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=     -2.51865      1.45414      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=     -2.51865      1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865     -1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865     -1.45414      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=     -2.51865      7.27072      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000244
T=     -7.55596     -1.45414      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=      7.55596      1.45414      0.00000  hop=            -0.003009509529580 +i*              0.000000000000244
T=      2.51865     -7.27072      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000244
T=      2.51865      4.36243     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      2.51865      4.36243      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -2.51865     -4.36243      6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=     -2.51865     -4.36243     -6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=     -7.55596      4.36243      0.00000  hop=            -0.381192463320597 +i*             -0.000000000000000
T=      7.55596     -4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=     -2.51865      7.27072      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -2.51865      7.27072     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -7.55596     -1.45414     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      7.55596      1.45414      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -7.55596     -1.45414      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      7.55596      1.45414     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      2.51865     -7.27072      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      2.51865     -7.27072     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      2.51865     10.17901      0.00000  hop=            -0.095771791041276 +i*             -0.000000000000033
T=      7.55596      7.27072      0.00000  hop=            -0.095771791041275 +i*              0.000000000000033
T=     -2.51865    -10.17901      0.00000  hop=            -0.095771791041276 +i*             -0.000000000000033
T=     -7.55596     -7.27072      0.00000  hop=            -0.095771791041276 +i*              0.000000000000033
T=     -7.55596     10.17901      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=    -12.59326      1.45414      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=     12.59326     -1.45414      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=      7.55596    -10.17901      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=     -2.51865     13.08730      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=    -12.59326     -4.36243      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=     12.59326      4.36243      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=      2.51865    -13.08730      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=      2.51865     -1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      2.51865     -1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865      1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865      1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      2.51865      4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      2.51865      4.36243     13.42461  hop=            -0.002289265423441 +i*             -0.000000000000000
T=     -2.51865     -4.36243     13.42461  hop=            -0.002289265423441 +i*             -0.000000000000000
T=     -2.51865     -4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -7.55596     10.17901     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -7.55596     10.17901      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326      1.45414     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=    -12.59326      1.45414      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326     -1.45414      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326     -1.45414     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      7.55596    -10.17901      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      7.55596    -10.17901     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326      7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=     12.59326     -7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=     -2.51865     13.08730     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     -2.51865     13.08730      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     12.59326      4.36243      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -12.59326     -4.36243      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -12.59326     -4.36243     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     12.59326      4.36243     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=      2.51865    -13.08730      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=      2.51865    -13.08730     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
 
spin 1: WF(B ABsp2) -> WF(B ABsp1) at relative 
T=      0.00000     -2.90829      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      0.00000      2.90829      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      5.03730      0.00000      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=     -5.03730      0.00000      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=      0.00000     -2.90829      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      0.00000     -2.90829     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      0.00000      2.90829      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      0.00000      2.90829     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      5.03730     -5.81658      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=     -5.03730     -5.81658      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=      5.03730      5.81658      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=     -5.03730      5.81658      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=      5.03730      0.00000      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -5.03730      0.00000     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      5.03730      0.00000     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -5.03730      0.00000      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      0.00000     -8.72487      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=      0.00000      8.72487      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=     -5.03730     -5.81658      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -5.03730     -5.81658     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      5.03730     -5.81658      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      5.03730     -5.81658     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      5.03730      5.81658      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -5.03730      5.81658     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      5.03730      5.81658     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -5.03730      5.81658      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     10.07461     -2.90829      0.00000  hop=            -0.095771791041275 +i*              0.000000000000033
T=    -10.07461     -2.90829      0.00000  hop=            -0.095771791041275 +i*             -0.000000000000033
T=     10.07461      2.90829      0.00000  hop=            -0.095771791041275 +i*             -0.000000000000033
T=    -10.07461      2.90829      0.00000  hop=            -0.095771791041275 +i*              0.000000000000033
T=     -5.03730    -11.63315      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=      5.03730    -11.63315      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=     -5.03730     11.63315      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=      5.03730     11.63315      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=    -10.07461     -8.72487      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=     10.07461     -8.72487      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=     10.07461      8.72487      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=    -10.07461      8.72487      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=      0.00000     -2.90829     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      0.00000     -2.90829    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      0.00000      2.90829     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      0.00000      2.90829    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      5.03730      0.00000     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      5.03730      0.00000    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -5.03730      0.00000    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -5.03730      0.00000     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -5.03730    -11.63315      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -5.03730    -11.63315     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      5.03730    -11.63315     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      5.03730    -11.63315      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     -5.03730     11.63315      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     -5.03730     11.63315     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      5.03730     11.63315      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      5.03730     11.63315     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      0.00000    -14.54144      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=      0.00000     14.54144      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=     10.07461     -8.72487     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -10.07461     -8.72487     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     10.07461     -8.72487      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -10.07461     -8.72487      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -10.07461      8.72487      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     10.07461      8.72487     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -10.07461      8.72487     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     10.07461      8.72487      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
spin 1: WF(B ABsp2) -> WF(B ABsp2) at relative 
T=      0.00000      0.00000      0.00000  hop=            10.958158683107472 +i*             -0.000000000000000
T=      0.00000      5.81658      0.00000  hop=            -1.025844628620894 +i*             -0.000000000000000
T=     -5.03730      2.90829      0.00000  hop=            -0.017235482342921 +i*              0.000000000000000
T=      0.00000     -5.81658      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=      5.03730      2.90829      0.00000  hop=            -1.025844628620895 +i*             -0.000000000000000
T=     -5.03730     -2.90829      0.00000  hop=            -1.025844628620895 +i*              0.000000000000000
T=      5.03730     -2.90829      0.00000  hop=            -0.017235482342921 +i*             -0.000000000000000
T=      0.00000      0.00000      6.71231  hop=            -0.254380504145242 +i*              0.000000000000000
T=      0.00000      0.00000     -6.71231  hop=            -0.254380504145242 +i*             -0.000000000000000
T=     -5.03730      2.90829      6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=     -5.03730      2.90829     -6.71231  hop=            -0.013954989822292 +i*             -0.000000000000000
T=     -5.03730     -2.90829      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      0.00000     -5.81658     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      0.00000     -5.81658      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      0.00000      5.81658      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      5.03730     -2.90829     -6.71231  hop=            -0.013954989822292 +i*             -0.000000000000000
T=      5.03730     -2.90829      6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=      0.00000      5.81658     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      5.03730      2.90829      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=     -5.03730     -2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      5.03730      2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730      8.72487      0.00000  hop=             0.130266702244676 +i*             -0.000000000000000
T=    -10.07461      0.00000      0.00000  hop=             0.130266702244676 +i*             -0.000000000000000
T=      5.03730     -8.72487      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=      5.03730      8.72487      0.00000  hop=             0.205478506167689 +i*              0.000000000000000
T=     10.07461      0.00000      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=     -5.03730     -8.72487      0.00000  hop=             0.205478506167689 +i*             -0.000000000000000
T=     10.07461     -5.81658      0.00000  hop=            -0.035152690213647 +i*             -0.000000000000000
T=    -10.07461     -5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=      0.00000     11.63315      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=      0.00000    -11.63315      0.00000  hop=            -0.007819711109518 +i*             -0.000000000000000
T=     10.07461      5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=    -10.07461      5.81658      0.00000  hop=            -0.035152690213647 +i*              0.000000000000000
T=    -10.07461      0.00000     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=     -5.03730     -8.72487      6.71231  hop=            -0.008278585577997 +i*             -0.000000000000000
T=      5.03730      8.72487     -6.71231  hop=            -0.008278585577997 +i*             -0.000000000000000
T=     -5.03730      8.72487      6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=     10.07461      0.00000      6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=      5.03730      8.72487      6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=     -5.03730     -8.72487     -6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=    -10.07461      0.00000      6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     -5.03730      8.72487     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      5.03730     -8.72487     -6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     10.07461      0.00000     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      5.03730     -8.72487      6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=      0.00000      0.00000    -13.42461  hop=             0.014311433554627 +i*              0.000000000000000
T=      0.00000      0.00000     13.42461  hop=             0.014311433554627 +i*              0.000000000000000
T=      0.00000     11.63315     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=     10.07461     -5.81658      6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=    -10.07461     -5.81658      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=    -10.07461      5.81658      6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=     10.07461      5.81658     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=    -10.07461     -5.81658     -6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=      0.00000     11.63315      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=     10.07461     -5.81658     -6.71231  hop=             0.001503297145619 +i*             -0.000000000000000
T=     10.07461      5.81658      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=      0.00000    -11.63315     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=      0.00000    -11.63315      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=    -10.07461      5.81658     -6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=      5.03730      2.90829     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=     -5.03730      2.90829     13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      0.00000      5.81658    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      5.03730      2.90829    -13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=      0.00000      5.81658     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=     -5.03730     -2.90829    -13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=      0.00000     -5.81658    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      5.03730     -2.90829    -13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      0.00000     -5.81658     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=     -5.03730     -2.90829     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=     -5.03730      2.90829    -13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      5.03730     -2.90829     13.42461  hop=             0.010762388415787 +i*             -0.000000000000000
spin 1: WF(B ABsp2) -> WF(B ABsp3) at relative 
T=     -2.51865     -1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      2.51865      1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=      2.51865     -4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=     -2.51865      4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=     -2.51865     -1.45414      6.71231  hop=            -0.073386812370751 +i*              0.000000000000000
T=     -2.51865     -1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865      1.45414      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865      1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=     -2.51865     -7.27072      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=      7.55596     -1.45414      0.00000  hop=            -0.003009509529580 +i*              0.000000000000244
T=     -7.55596      1.45414      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=      2.51865      7.27072      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=      2.51865     -4.36243      6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=      2.51865     -4.36243     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -2.51865      4.36243     -6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=     -2.51865      4.36243      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -7.55596     -4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=      7.55596      4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=     -2.51865     -7.27072     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -2.51865     -7.27072      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      7.55596     -1.45414     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      7.55596     -1.45414      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -7.55596      1.45414      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -7.55596      1.45414     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      2.51865      7.27072     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      2.51865      7.27072      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      7.55596     -7.27072      0.00000  hop=            -0.095771791041276 +i*              0.000000000000033
T=      2.51865    -10.17901      0.00000  hop=            -0.095771791041276 +i*             -0.000000000000033
T=     -7.55596      7.27072      0.00000  hop=            -0.095771791041275 +i*              0.000000000000033
T=     -2.51865     10.17901      0.00000  hop=            -0.095771791041276 +i*             -0.000000000000033
T=     -7.55596    -10.17901      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=    -12.59326     -1.45414      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=     12.59326      1.45414      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=      7.55596     10.17901      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=     -2.51865    -13.08730      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=     12.59326     -4.36243      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=    -12.59326      4.36243      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=      2.51865     13.08730      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=      2.51865      1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      2.51865      1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865     -1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865     -1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      2.51865     -4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      2.51865     -4.36243     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -2.51865      4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -2.51865      4.36243     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -7.55596    -10.17901      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -7.55596    -10.17901     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326     -1.45414     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=    -12.59326     -1.45414      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326      1.45414     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326      1.45414      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      7.55596     10.17901     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=      7.55596     10.17901      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326     -7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=     12.59326      7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=     -2.51865    -13.08730      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     -2.51865    -13.08730     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     12.59326     -4.36243     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     12.59326     -4.36243      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -12.59326      4.36243      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -12.59326      4.36243     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=      2.51865     13.08730     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=      2.51865     13.08730      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
 
spin 1: WF(B ABsp3) -> WF(B ABsp1) at relative 
T=      2.51865     -1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=     -2.51865      1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=     -2.51865     -4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=      2.51865      4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=      2.51865     -1.45414      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865     -1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=     -2.51865      1.45414      6.71231  hop=            -0.073386812370751 +i*              0.000000000000000
T=     -2.51865      1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865     -7.27072      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=     -7.55596     -1.45414      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=      7.55596      1.45414      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000244
T=     -2.51865      7.27072      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=     -2.51865     -4.36243      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -2.51865     -4.36243     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      2.51865      4.36243     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      2.51865      4.36243      6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      7.55596     -4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=     -7.55596      4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=      2.51865     -7.27072     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      2.51865     -7.27072      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -7.55596     -1.45414      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -7.55596     -1.45414     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      7.55596      1.45414      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      7.55596      1.45414     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -2.51865      7.27072      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -2.51865      7.27072     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -7.55596     -7.27072      0.00000  hop=            -0.095771791041276 +i*             -0.000000000000033
T=     -2.51865    -10.17901      0.00000  hop=            -0.095771791041275 +i*              0.000000000000033
T=      2.51865     10.17901      0.00000  hop=            -0.095771791041276 +i*              0.000000000000033
T=      7.55596      7.27072      0.00000  hop=            -0.095771791041276 +i*             -0.000000000000033
T=      7.55596    -10.17901      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=     12.59326     -1.45414      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=    -12.59326      1.45414      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=     -7.55596     10.17901      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=      2.51865    -13.08730      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=     12.59326      4.36243      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=    -12.59326     -4.36243      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=     -2.51865     13.08730      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=      2.51865     -1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      2.51865     -1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865      1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865      1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865     -4.36243     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -2.51865     -4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      2.51865      4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      2.51865      4.36243     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      7.55596    -10.17901     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      7.55596    -10.17901      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326     -1.45414      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     12.59326     -1.45414     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326      1.45414     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326      1.45414      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -7.55596     10.17901     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     -7.55596     10.17901      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326     -7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=    -12.59326      7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=      2.51865    -13.08730     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=      2.51865    -13.08730      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -12.59326     -4.36243      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -12.59326     -4.36243     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     12.59326      4.36243     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     12.59326      4.36243      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     -2.51865     13.08730     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     -2.51865     13.08730      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
spin 1: WF(B ABsp3) -> WF(B ABsp2) at relative 
T=      2.51865      1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=     -2.51865     -1.45414      0.00000  hop=            -0.463053271513072 +i*             -0.000000000000000
T=     -2.51865      4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=      2.51865     -4.36243      0.00000  hop=             1.414155385840019 +i*              0.000000000000000
T=      2.51865      1.45414      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865      1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=     -2.51865     -1.45414     -6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=     -2.51865     -1.45414      6.71231  hop=            -0.073386812370751 +i*             -0.000000000000000
T=      2.51865      7.27072      0.00000  hop=            -0.003009509529580 +i*              0.000000000000244
T=      7.55596     -1.45414      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000245
T=     -7.55596      1.45414      0.00000  hop=            -0.003009509529580 +i*             -0.000000000000244
T=     -2.51865     -7.27072      0.00000  hop=            -0.003009509529580 +i*              0.000000000000245
T=     -2.51865      4.36243     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=     -2.51865      4.36243      6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=      2.51865     -4.36243      6.71231  hop=             0.002549757216098 +i*              0.000000000000000
T=      2.51865     -4.36243     -6.71231  hop=             0.002549757216098 +i*             -0.000000000000000
T=      7.55596      4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=     -7.55596     -4.36243      0.00000  hop=            -0.381192463320597 +i*              0.000000000000000
T=      2.51865      7.27072      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=      2.51865      7.27072     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -7.55596      1.45414     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      7.55596     -1.45414     -6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=      7.55596     -1.45414      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -7.55596      1.45414      6.71231  hop=             0.010481490140884 +i*             -0.000000000000012
T=     -2.51865     -7.27072     -6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -2.51865     -7.27072      6.71231  hop=             0.010481490140884 +i*              0.000000000000012
T=     -2.51865     10.17901      0.00000  hop=            -0.095771791041276 +i*              0.000000000000033
T=     -7.55596      7.27072      0.00000  hop=            -0.095771791041275 +i*             -0.000000000000033
T=      7.55596     -7.27072      0.00000  hop=            -0.095771791041275 +i*             -0.000000000000033
T=      2.51865    -10.17901      0.00000  hop=            -0.095771791041275 +i*              0.000000000000033
T=      7.55596     10.17901      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=     12.59326      1.45414      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=    -12.59326     -1.45414      0.00000  hop=             0.021030325378919 +i*             -0.000000000000096
T=     -7.55596    -10.17901      0.00000  hop=             0.021030325378919 +i*              0.000000000000096
T=      2.51865     13.08730      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=    -12.59326      4.36243      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=     12.59326     -4.36243      0.00000  hop=             0.021182735629018 +i*              0.000000000000387
T=     -2.51865    -13.08730      0.00000  hop=             0.021182735629018 +i*             -0.000000000000387
T=      2.51865      1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=      2.51865      1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865     -1.45414     13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865     -1.45414    -13.42461  hop=            -0.004865860472571 +i*             -0.000000000000000
T=     -2.51865      4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=     -2.51865      4.36243     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      2.51865     -4.36243    -13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      2.51865     -4.36243     13.42461  hop=            -0.002289265423441 +i*              0.000000000000000
T=      7.55596     10.17901     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=      7.55596     10.17901      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326      1.45414      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     12.59326      1.45414     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326     -1.45414      6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=    -12.59326     -1.45414     -6.71231  hop=            -0.004821039116153 +i*             -0.000000000000013
T=     -7.55596    -10.17901     -6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     -7.55596    -10.17901      6.71231  hop=            -0.004821039116153 +i*              0.000000000000013
T=     12.59326      7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=    -12.59326     -7.27072      0.00000  hop=             0.020643577086376 +i*             -0.000000000000000
T=      2.51865     13.08730      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=      2.51865     13.08730     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=    -12.59326      4.36243      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     12.59326     -4.36243      6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=    -12.59326      4.36243     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     12.59326     -4.36243     -6.71231  hop=             0.001891002027234 +i*              0.000000000000010
T=     -2.51865    -13.08730      6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
T=     -2.51865    -13.08730     -6.71231  hop=             0.001891002027234 +i*             -0.000000000000010
spin 1: WF(B ABsp3) -> WF(B ABsp3) at relative 
T=      0.00000      0.00000      0.00000  hop=            10.958158683107470 +i*             -0.000000000000000
T=      0.00000      5.81658      0.00000  hop=            -0.017235482342922 +i*              0.000000000000000
T=     -5.03730      2.90829      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=      0.00000     -5.81658      0.00000  hop=            -0.017235482342922 +i*              0.000000000000000
T=      5.03730      2.90829      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=     -5.03730     -2.90829      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=      5.03730     -2.90829      0.00000  hop=            -1.025844628620894 +i*              0.000000000000000
T=      0.00000      0.00000      6.71231  hop=            -0.254380504145242 +i*              0.000000000000000
T=      0.00000      0.00000     -6.71231  hop=            -0.254380504145242 +i*             -0.000000000000000
T=     -5.03730      2.90829      6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730      2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730     -2.90829      6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      0.00000     -5.81658     -6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=      0.00000     -5.81658      6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=      0.00000      5.81658      6.71231  hop=            -0.013954989822292 +i*             -0.000000000000000
T=      5.03730     -2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      5.03730     -2.90829      6.71231  hop=             0.033184749293263 +i*             -0.000000000000000
T=      0.00000      5.81658     -6.71231  hop=            -0.013954989822292 +i*              0.000000000000000
T=      5.03730      2.90829      6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730     -2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=      5.03730      2.90829     -6.71231  hop=             0.033184749293263 +i*              0.000000000000000
T=     -5.03730      8.72487      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=    -10.07461      0.00000      0.00000  hop=             0.205478506167689 +i*              0.000000000000000
T=      5.03730     -8.72487      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=      5.03730      8.72487      0.00000  hop=             0.130266702244676 +i*              0.000000000000000
T=     10.07461      0.00000      0.00000  hop=             0.205478506167689 +i*              0.000000000000000
T=     -5.03730     -8.72487      0.00000  hop=             0.130266702244676 +i*             -0.000000000000000
T=     10.07461     -5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=    -10.07461     -5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=      0.00000     11.63315      0.00000  hop=            -0.035152690213647 +i*             -0.000000000000000
T=      0.00000    -11.63315      0.00000  hop=            -0.035152690213647 +i*              0.000000000000000
T=     10.07461      5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=    -10.07461      5.81658      0.00000  hop=            -0.007819711109518 +i*              0.000000000000000
T=    -10.07461      0.00000     -6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=     -5.03730     -8.72487      6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      5.03730      8.72487     -6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     -5.03730      8.72487      6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     10.07461      0.00000      6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=      5.03730      8.72487      6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=     -5.03730     -8.72487     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=    -10.07461      0.00000      6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=     -5.03730      8.72487     -6.71231  hop=             0.012035624184462 +i*             -0.000000000000000
T=      5.03730     -8.72487     -6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=     10.07461      0.00000     -6.71231  hop=            -0.008278585577997 +i*              0.000000000000000
T=      5.03730     -8.72487      6.71231  hop=             0.012035624184462 +i*              0.000000000000000
T=      0.00000      0.00000    -13.42461  hop=             0.014311433554627 +i*              0.000000000000000
T=      0.00000      0.00000     13.42461  hop=             0.014311433554627 +i*              0.000000000000000
T=      0.00000     11.63315     -6.71231  hop=             0.001503297145619 +i*             -0.000000000000000
T=     10.07461     -5.81658      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=    -10.07461     -5.81658      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=    -10.07461      5.81658      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=     10.07461      5.81658     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=    -10.07461     -5.81658     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=      0.00000     11.63315      6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=     10.07461     -5.81658     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=     10.07461      5.81658      6.71231  hop=            -0.016222061312225 +i*             -0.000000000000000
T=      0.00000    -11.63315     -6.71231  hop=             0.001503297145619 +i*             -0.000000000000000
T=      0.00000    -11.63315      6.71231  hop=             0.001503297145619 +i*              0.000000000000000
T=    -10.07461      5.81658     -6.71231  hop=            -0.016222061312225 +i*              0.000000000000000
T=      5.03730      2.90829     13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=     -5.03730      2.90829     13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=      0.00000      5.81658    -13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      5.03730      2.90829    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      0.00000      5.81658     13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=     -5.03730     -2.90829    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      0.00000     -5.81658    -13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=      5.03730     -2.90829    -13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
T=      0.00000     -5.81658     13.42461  hop=             0.010762388415787 +i*              0.000000000000000
T=     -5.03730     -2.90829     13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=     -5.03730      2.90829    -13.42461  hop=            -0.012006648606998 +i*             -0.000000000000000
T=      5.03730     -2.90829     13.42461  hop=            -0.012006648606998 +i*              0.000000000000000
 
END   calculating WF


START calculating +wanbandtb
END   calculating +wanbandtb


------------- Grid definition ------------ 
Grid type              : regular
Grid lattice       type: reciprocial
Grid lattice basis type: primitive
Grid directions in terms of the basis: 
         d1=1 0 0
         d2=0 1 0
         d3=0 0 1

Grid subdivisions : Nxyz=1 1 1

Grid origin in relative coords : o=0 0 0

Grid includes periodic boundary points: no

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

GRID CREATION:
lattice basis according to setting:
        1.247331109182946         0.000000000000000         0.000000000000000
        0.623665554591473         1.080220427483052         0.000000000000000
        0.000000000000000         0.000000000000000         0.936069390707442
resulting lattice directions:
        1.247331109182946         0.000000000000000         0.000000000000000
        0.623665554591473         1.080220427483052         0.000000000000000
        0.000000000000000         0.000000000000000         0.936069390707442
resulting origin:     0.0000000000000     0.0000000000000     0.0000000000000
number of grid points=       1
Spin: 1
Hk Output: 100.00% done

START calculating wan-LDOS
END   calculating wan-LDOS

Writing Wf-coefficients to file '+WF_coefficients' (big) !

------------- Grid definition ------------ 
Grid type              : regular
Grid lattice       type: direct
Grid lattice basis type: conventional
Grid directions in terms of the basis: 
         d1=2 0 0
         d2=0 2 0
         d3=0 0 2

Grid subdivisions : Nxyz=30 30 30

Grid origin in relative coords : o=-0.5 -0.5 -0.5

Grid includes periodic boundary points: yes

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

GRID CREATION:
lattice basis according to setting:
        5.037303456093015        -2.908288506365134         0.000000000000000
        0.000000000000000         5.816577012730269         0.000000000000000
        0.000000000000000         0.000000000000000         6.712307195977232
resulting lattice directions:
       10.074606912186029        -5.816577012730269         0.000000000000000
        0.000000000000000        11.633154025460538         0.000000000000000
        0.000000000000000         0.000000000000000        13.424614391954464
resulting origin:    -5.0373034560930    -2.9082885063651    -6.7123071959772
number of grid points=   29791
Creatig    1 out of   3 : WF[B ABsp1 spin 1]
calc at :   9.5% of point done
calc at :  19.5% of point done
calc at :  29.5% of point done
calc at :  39.5% of point done
calc at :  49.5% of point done
calc at :  59.5% of point done
calc at :  69.5% of point done
calc at :  79.5% of point done
calc at :  89.5% of point done
calc at :  99.5% of point done
Creatig    2 out of   3 : WF[B ABsp2 spin 1]
calc at :   9.5% of point done
calc at :  19.5% of point done
calc at :  29.5% of point done
calc at :  39.5% of point done
calc at :  49.5% of point done
calc at :  59.5% of point done
calc at :  69.5% of point done
calc at :  79.5% of point done
calc at :  89.5% of point done
calc at :  99.5% of point done
Creatig    3 out of   3 : WF[B ABsp3 spin 1]
calc at :   9.5% of point done
calc at :  19.5% of point done
calc at :  29.5% of point done
calc at :  39.5% of point done
calc at :  49.5% of point done
calc at :  59.5% of point done
calc at :  69.5% of point done
calc at :  79.5% of point done
calc at :  89.5% of point done
calc at :  99.5% of point done
CTRL_C for abort, enter for next trial
