------------------------------------------------------------------------
|                                                                      |
|    FULL-POTENTIAL LOCAL-ORBITAL MINIMUM BASIS BANDSTRUCTURE CODE     |
|                      FULL RELATIVISTIC VERSION                       |
|                                                                      |
|             by K. Koepernik, A.Ernst and H.Eschrig (2003)            |
|                  relativistic version by Ingo Opahle                 |
|                       LSDA+U by Igor Chaplygin                       |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
|   Any publication of results obtained by this program                |
|   has to include the citation:                                       |
|                                                                      |
|        K.Koepernik and H.Eschrig, Phys. Rev. B 59, 1743 (1999)       |
|                                                                      |
|   Any publication of CPA results obtained by this program            |
|   additionally has to include the citation:                          |
|                                                                      |
|        K. Koepernik, B. Velicky, R. Hayn and H. Eschrig,             |
|        Phys. Rev. B 55, 5717 (1997)                                  |
|                                                                      |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
| main version: 14.00                                                  |
| sub  version: M-CPA                                                  |
| release     : 45                                                     |
|                                                                      |
------------------------------------------------------------------------
| date        : Thu Oct 30 15:14:59 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 12:55:13 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
    ={f,t,50,-20.0,20.0,1000,f,f,f,f};


    struct {logical bandweights;logical bweight_rot;real z_axis[3];real x_axis[3];char[*] bwdfilename;
        struct {int type;char[*] description;} frelprojection;
    } bandweight_control
    ={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


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

========================================================================
------------------------------------------------------------------------
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)  


========================================================================
                     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                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.11 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.02 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.11 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =        2200
SCF: Max hyperspace dim=     5
SCF: Max mixing        =    0.40E+00
SCF: Max steps         =     1
SCF: 
SCF: iteration  0  dimension  0  last deviation u=  0.00E+00
SCF:               interpolated  new deviation  u=  0.00E+00  step p= 0.400
SCF: 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Mg    5.99999997    5.99999997   11.99999994   12.00000000   -0.00000006
  2  B     2.49999999    2.49999999    4.99999999    5.00000000   -0.00000001
  3  B     2.49999999    2.49999999    4.99999999    5.00000000   -0.00000001
------------------------------------------------------------------------------
sum  :    10.99999995   10.99999995   21.99999991   22.00000000   -0.00000009
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       22.00    21.9999999      0.0000000    11.0000000     11.0000000
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Mg    |   1    |  0.0000000   |     12.00   |
|   B     |   2    |  0.0000000   |      5.00   |
|   B     |   3    |  0.0000000   |      5.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                  -389.14624079
calc_nv_erg: onsit exc0   :                   -23.00846061
calc_nv_erg: onsit envxc0 :                   -30.34878910
calc_nv_erg: onsit e0     :                  -175.46659468
calc_nv_erg: offsite      :                    -0.08668258
calc_nv_erg: n*vc-11      :                  -175.55327726
calc_nv_erg: n*vat        :                    -7.03933932
calc_nv_erg: offsit exc0  :                    -4.66244150
calc_nv_erg: offsit envxc0:                    -6.05913866
calc_nv_erg: n*excat      :                   -27.67090211
calc_nv_erg: n*vxcat      :                   -36.40792776
 
 CPU   : calc_nv_erg: cpu time:           0.19 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -23.68553236
molpottogrid: EXC(at)            :                    27.67087174
molpottogrid: EXC                :                   -23.68556272
molpottogrid: n*VXC(n)           :                   -31.23798120
molpottogrid: n*VXC(at)          :                    36.40788828
molpottogrid: ENVXC              :                   -31.23802067
molpottogrid: Int(n*v)           :                    13.84099564
molpottogrid: Int(n*VCoulomb)    :                    -0.00000017
molpottogrid: Int(Z*VCoulomb)    :                     0.00130279
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.09 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :          -302.009553
erg_hart_0: Int(Z*VCoulomb) tot:          -302.008250
 
 CPU   : make potential: cpu time:           0.29 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    61,    48,     3,     3) =    0.10541 MByte
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
 
 CPU   : LOIThree-center integrals: cpu time:           0.32 sec
 
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
real site    1
real site    2
real site    3
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.19 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.53 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.75% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -6.1008811    -6.1002800    -2.5264488    -1.3310124    -1.3296961
    -1.3296961    -0.4337692    -0.0890885     0.0308362     0.0308362
     0.1014865     0.2497204     0.2497204     0.3369175     0.3847889
     0.6381832     0.7306631     0.7463480     0.7463480     0.7732921
     0.7732921     0.7910497     0.7910497     0.9344658     0.9344658
     1.0762241     1.2587279     1.3117848     1.3117848     1.3389092
     1.4938190     1.6341986     1.8526671     1.8526671     2.0120745
     2.0120745     2.0564764     2.0564764     2.0608445     2.0645920
     2.3481808     2.3481808     2.5926968     2.8196355     2.8196355
DIAGONALIZATION:   9.77% done
DIAGONALIZATION:  19.55% done
DIAGONALIZATION:  29.32% done
DIAGONALIZATION:  39.10% done
DIAGONALIZATION:  48.87% done
DIAGONALIZATION:  58.65% done
DIAGONALIZATION:  68.42% done
DIAGONALIZATION:  78.20% done
DIAGONALIZATION:  87.97% done
DIAGONALIZATION:  97.74% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -6.1008859,  ebmax=   3.5279325
 EFRANG: e1=  -0.0423055,  e2=   0.0837618
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
     0.0192203     0.0182068   0.0194675   0.12607D-02     19.174500
     0.0192179     0.0192154   0.0192280   0.12607D-04     19.033460
     0.0192179     0.0192179   0.0192180   0.12607D-06     19.034812
     0.0192179     0.0192179   0.0192179   0.12607D-08     19.034854
     0.0192179     0.0192179   0.0192179   0.12607D-10     19.035479
 BANDWT: Density of states at E_f:   N(E_f) =   19.035479 states/Ha
 TETWTS: Fermi energy:  0.019218; 20.000000 electrons
         Band energy:   -38.72018425, including Bloechl correction:-0.001538
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :     8
 BANDWT: lowest fully unoccupied band:    12
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.04 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    2s         2p         3s         4s         3p         4p         3d    
N_net  Mg   1    2.00640    6.02397    0.20153    0.00048    0.13547    0.00157    0.00949     8.37892
N_gros Mg   1    2.00019    5.99914    0.46320   -0.00425    0.54192    0.00970    0.08409     9.09399   -0.90601

                    1s         2s         3s         2p         3p         3d               
N_net  B    2    2.00328    0.83012    0.00114    1.30734    0.00801    0.00397                4.15385
N_gros B    2    1.99922    1.15094    0.00082    2.28059   -0.02559    0.04703                5.45301    0.45301

                    1s         2s         3s         2p         3p         3d               
N_net  B    3    2.00328    0.83012    0.00114    1.30734    0.00801    0.00397                4.15385
N_gros B    3    1.99922    1.15094    0.00082    2.28059   -0.02559    0.04703                5.45301    0.45301


total net   electron number:                                                                  16.68662
total gross electron number:                                                                  20.00000    0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           0.19 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.04 sec
 
 
 CPU   : Overlap density: cpu time:           0.18 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Mg    5.49099683    5.49099683   10.98199366   12.00000000   -1.01800634
  2  B     2.75450340    2.75450340    5.50900680    5.00000000    0.50900680
  3  B     2.75450340    2.75450340    5.50900680    5.00000000    0.50900680
------------------------------------------------------------------------------
sum  :    11.00000363   11.00000363   22.00000725   22.00000000    0.00000725
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       22.00    22.0000073      0.0000000    11.0000036     11.0000036
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Mg    |   1    |  0.0000000   |     12.00   |
|   B     |   2    |  0.0000000   |      5.00   |
|   B     |   3    |  0.0000000   |      5.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.23 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:      -91.19449084
EBand:     -129.91467509
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:        -248.8171806672         252.42990937       -477.56152732        -23.68556272

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

estack     :        -248.81718067
eav  ,deav :        -248.81718067            0.00000000

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

 
 CPU   : fplo step: cpu time:           1.25 sec
 
TERMINATION: Finished : single step calculation
