------------------------------------------------------------------------
|                                                                      |
|    FULL-POTENTIAL LOCAL-ORBITAL MINIMUM BASIS BANDSTRUCTURE CODE     |
|                      FULL RELATIVISTIC VERSION                       |
|                                                                      |
|             by K. Koepernik, A.Ernst and H.Eschrig (2003)            |
|                  relativistic version by Ingo Opahle                 |
|                       LSDA+U by Igor Chaplygin                       |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
|   Any publication of results obtained by this program                |
|   has to include the citation:                                       |
|                                                                      |
|        K.Koepernik and H.Eschrig, Phys. Rev. B 59, 1743 (1999)       |
|                                                                      |
|   Any publication of CPA results obtained by this program            |
|   additionally has to include the citation:                          |
|                                                                      |
|        K. Koepernik, B. Velicky, R. Hayn and H. Eschrig,             |
|        Phys. Rev. B 55, 5717 (1997)                                  |
|                                                                      |
|                                                                      |
------------------------------------------------------------------------
|                                                                      |
| main version: 14.00                                                  |
| sub  version: M-CPA                                                  |
| release     : 45                                                     |
|                                                                      |
------------------------------------------------------------------------
| date        : Sun Mar  2 16:07:57 2014                               |
| host        : unas                                                   |
------------------------------------------------------------------------
File =.sym exists!
File =.in exists!
------------------------------------------------------------------------
Compound: Al example
------------------------------------------------------------------------
------------------------------------------------------------------------
Start: content of =.in
------------------------------------------------------------------------
########################################################################
# this file is part of the FPLO bandstructure package
# it was created automatically
# please dont delete this file nor
# edit it directly, unless you really know what you are doing
# Use FEDIT to change its content
#
########################################################################



section header{

    struct {char[*] mainversion;char[*] subversion;} version
    ={"14.00","M-CPA"};


    struct {char[*] hostname;char[*] date;char[*] by;} last_changes
    ={"unas","Sun Mar  2 16:07:50 2014","fplo (14.00-45)"};

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

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
={   1,"Bohr radii"};
  real lattice_constants[3]={4.65,4.65,15  };
  real axis_angles[3]={90,90,120  };
  int max_L=  4;
  int nsort=      1;
  struct {char[2] element;real tau[3];} wyckoff_positions[nsort]
  ={
    {  "C",{2/3,1/3,0  }}
  };
};




section structure_dependend{
  struct {char[2] atom;real concentration;} concentrations[nsort]={
    {  "C",1.0}
  };
  struct {char[2] element;real split;}initial_spin_split[nsort]={
{"C",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",{0,0,0.155000000000000}}
   ,{  "L",{0.577350269189626,0,0.155000000000000}}
   ,{  "H",{0.577350269189626,1/3,0.155000000000000}}
   ,{  "A",{0,0,0.155000000000000}}
  };
};




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,1000,-20.0,20.0,    1000, F, F, F, F};
  struct {logical bandweights;logical bweight_rot;real z_axis[3];real x_axis[3];char[*] bwdfilename;struct{int type;char[*] description;}frelprojection;} bandweight_control
  ={ T, F,{0.0,0.0,1.0},{1.0,0.0,0.0},"",{1,"jmu"}};
};




section iteration_control{
  struct {int steps;real tolerance;real mixing;int maxdim;real progress;} iteration_control
  ={  30,1.e-6,0.4,   5,0.1};
  struct {int scheme;char[*] description;} iteration_version
  ={   2,"Iterat   : Hyperspace interpolation"};
  struct {int type;char[*] description;} iteration_convergence_condition
  ={   2,"Density"};
  real etot_tolerance=1.e-8;
# ratio of things put into iteration vector compared
# to density
  struct{real U;} iterationvector_ratio={1.0};
};




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

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


  logical force_in_each_step=F;


  logical approx_nodndL_ewald=F;


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

    int geomopt_sites[*]={};
};




section options{
  struct {int mspin;logical initial_spin_split;} spin={ 1, F};
  struct {int type;char[*] description;} xc_potential
  ={  9,"Perdew Wang 92               (LSDA)"};
  real ex_field_strength=1;
  struct {int type;char[*] description;} relativistic
  ={  3,"full relativistic"};
  struct {int type;char[*] description;} nuclear_model
  ={  1,"Point charge"};
  struct {struct {int type;char[*] description;} chargemode;
           real ionicity;logical make_vca;
           struct{int sort;real Z;}vca[*];
          } charges
  ={{  1,"None"},0,F,{
}};
  struct {int type;char[*] description;} spin_pop_type
  ={  3,"exact expression (expensive)"};
  real quantization_axis[3]
  ={0,0,1};
  flag options[*]={
    CALC_DOS(-),NOT_USED(-),FULLBZ(-),CALC_PLASMON_FREQ(-),
     EMPTY_LATTICE_TEST(-),NO_DOS(-),PLOT_REALFUNC(-),PLOT_BASIS(-),
     TEST_LOI(-),TEST_DIAGNO(-),TEST_SYMMETRIZATION(-),TEST_HS_SYM(-),
     PROT_PRINT_BASIS(-),PROT_MAKELATTICE(-),PROT_STRUCTURE_PRNT(-),PROT_TCI(-),
     NOT_USED(-),NOT_USED(-),NOT_USED(-),NO_SYMMETRYTEST(+),
     NO_POTENTIAL(-),NOT_USED(-),NO_CORE(-),NOT_USED(-),
     NO_POPANALYSIS(-),NO_LOI(-),NO_BASIS(-),NO_EFCH(-),
     NOT_USED(-),NOT_USED(-),NOT_USED(-)  };
  struct {int type;char[*] description;} verbosity_level
  ={  200,"more information"};
  struct {real moment;logical fsm;} fsmoment
  ={1.0, F};
  logical calc_etot= T;
};




section cpa{
    struct {real emin0;real emax0;int nec;int max_se_loops;real eimag;} cpa_control
  ={-1.60                                                                                                                                                                                                   ,0.4                                                                                                                                                                                                     ,  30,  10,1.0e-5};
    struct {real efermi0;real slop_0;real slop_min;int max_ef_loops;} cpa_fermi_control
  ={0.08,30.0,0.3,  10};
  struct {int type;char[*] description;} cpa_fermi_method
  ={  1,"secant method"};
  struct {int ne;real eimag;} cpa_dos
  ={  1000,1.e-3};
  struct {int ne;real eimag;} cpa_bloch_spectral_density
  ={   100,1.e-3};
};




section numerics{
  struct {int degree;} interpolation={ 8};
  struct {int nr;} one_center_integrals
  ={  200};
  struct {int nxi;int neta;} coulomb_energy_calc
  ={   26,   46};
  struct {int nr;int neta;} overlap_density_calc
  ={   50,   20};
  struct {real dens;real pot;real orbital;} cutoff_tolerances
  ={1.e-9,1.e-12,1.e-8};
  #WARNING: cutoff is obsolete now
  struct {real cutoff;real eps_r;real eps_g;} ewald_parameter
  ={2.0,1.0e-5,1.0e-5};
  struct {real tol;} symtest
  ={5.0e-13};
  # WARNING: nfft_ewp_per_site is obsolete now
  int nfft_ewp_per_site=      -500;
};




section LSDA_U{
    logical make_lsdau=F;
  struct {int type;char[*] description;} lsdau_projection
  ={  1,"orthogonal"};
  struct {int type;char[*] description;} lsdau_functional
  ={  1,"LSDA+U Around mean field (AMF/OP)"};
  struct {int type;char[*] description;} lsdau_dmat_mode
  ={  1,"self consistent"};
    real lsdau_dmat_deviation=1.e-2;
    struct {int sort;char[2] state;real f_slater[4];}lsdau_defs[*]={
    };
};




section OPC{
    logical make_opc=F;
  struct {int type;char[*] description;} opc_projection
  ={  1,"orthogonal"};
  struct {int type;char[*] description;} opc_functional
  ={  1,"Spin dependend (Nordstroem, Brooks, Johansson, JPhysC 4, 3261 (1992))"};
    struct {int sort;char[2] state;}opc_defs[*]={
    };
};




section Advanced_output{
    int ldossites[*]={};
logical grids_active=F;
logical grids_stop_after=T;
    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[*]={{
{         2,"conventional"}
,{3,0,0}
,{0,3,0}
,{0,0,0.3}
,{0,0,-0.5}
,{60,60,30}
,""
,T
,T
,{}
,{{2,"Grid points"
}
,{3,"Total"
}
,{7,"Psi"
}
}
,{1,-1}
,{
}
,{
{"Gamma",{0,0,0},{},{-200,0}}
,{"M",{0.577350269190,0.000000000000,0.000000000000},{},{-200,0}}
,{"L",{0.577350269190,0.000000000000,0.155000000000},{},{-200,0}}
}
}
};
    struct {logical active;}topological_insulator
    ={
    T
    };
    struct {logical active;logical jointdos;logical bandoutput;
            logical stopafter;
            struct{int ne;real emin;real emax;}energy;}optics
    ={F,F,F,F,
    { 1000,0,10}
    };
};

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

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

------------------------------------------------------------------------
Unit of length    : Bohr radii
Spacegroup        :  191 - P6/MMM
Lattice constants : 4.65       4.65       15
Axis angles       : 90         90         120

               Wyckoff positions

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

------------------------------------------------------------------------
------------------------------------------------------------------------
                            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:  4.650000000000000      4.650000000000000      15.000000000000000
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  :  4.027018127597640     -2.325000000000000      0.000000000000000
      a2  :  0.000000000000000      4.650000000000000      0.000000000000000
      a3  :  0.000000000000000      0.000000000000000      15.000000000000000
reciprocial lattice vectors / 2*Pi
      g1  :  0.248322696425646      0.000000000000000      0.000000000000000
      g2  :  0.124161348212823      0.215053763440860     -0.000000000000000
      g3  : -0.000000000000000      0.000000000000000      0.066666666666667


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

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

               Wyckoff positions
Number of Wyckoff positions :    1
No.   Element    X                      Y                      Z                      Concentration
   1    C        0.666666666666667      0.333333333333333      0.000000000000000      1.000000000000000


                 Atom sites

Number of sites :    2
Number of real sites :    2
Number of nonempty real sites :    2
No.  Element WPS CPA-Block    X                      Y                      Z
   1   C      1      1       -1.342339375865880      2.325000000000000      0.000000000000000
   2   C      1      2        1.342339375865880     -2.325000000000000      0.000000000000000

Structure type: Crystal


Averaged WS radius :    3.22455 Bohr radii
Vuc                :            280.884514399935370 Bohr radii


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

========================================================================
------------------------------------------------------------------------
Number of diferent sites (Naps) :     2
maximum atoms at one site       :     1
pointer ---    tau(1..3,1..nsite)    --- atoms
   1          -1.3423  2.3250  0.0000        1      isrt :    1
                                                    isa  :    1
   2           1.3423 -2.3250  0.0000        1      isrt :    1
                                                    isa  :    2
------------------------------------------------------------------------

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

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

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 C      1       200    0.100E-05    9.041708   1.000000   9.041708

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      C        6.00000     6.00000
   2    1    2      C        6.00000     6.00000
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.64); N=(14); :  S1s Q=(0) P=(1); /  D2s Q=(0,3.663) P=(0.75,0.68);  D2p Q=(0,2.898) P=(0.97,0.868);  S3d Q=(7.648) P=(0.6105);
------------------------------------------------------------------------
End  : content of =.basdef
------------------------------------------------------------------------
--------------------------------------------------------------------------
--------------------------------------------------------------------------
         Vatom-classes and ionicities
--------------------------------------------------------------------------
   sort     state           vat-class   Q      S     N       p        px
--------------------------------------------------------------------------
    1 C      1 1s 1/2  val      1   0.0000   0.0000 14.00   0.6400   1.0000
    1 C      2 2s 1/2  val      1   0.0000   0.0000 14.00   0.6400   0.7500
    1 C      3 3s 1/2  val      2   3.6630   0.0000 14.00   0.6400   0.6800
    1 C      4 2p 1/2  val      1   0.0000   0.0000 14.00   0.6400   0.9700
    1 C      5 2p 3/2  val      1   0.0000   0.0000 14.00   0.6400   0.9700
    1 C      6 3p 1/2  val      3   2.8980   0.0000 14.00   0.6400   0.8680
    1 C      7 3p 3/2  val      3   2.8980   0.0000 14.00   0.6400   0.8680
    1 C      8 3d 3/2  val      4   7.6480   0.0000 14.00   0.6400   0.6105
    1 C      9 3d 5/2  val      4   7.6480   0.0000 14.00   0.6400   0.6105
--------------------------------------------------------------------------

------------------------------------------------------------------------
|   OCCUPATION NUMBERS OF CORE STATES FOR CRYSTAL CALCULATION          |
------------------------------------------------------------------------
Sort:   1 Element: C 
------------------------------------------------------------------------
 State   J     Occu   J_z=  -7/2   -5/2   -3/2   -1/2   1/2    3/2    5/2    7/2
------------------------------------------------------------------------

Number of occupied valence bands (averaged):     12.00000



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

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

make_lattice: N1         5
make_lattice: N2         5
make_lattice: N3        13

 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                   :    0.55649
MAXIMUM RECIPROCIAL VECTOR NORM   :    4.69540
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:    503

DIMENSIONS OF MATRICES
valence matrix dimension                        56
core    matrix dimension                         0
max number of valence states per atom           28
max number of core    states per atom            0
max number of bands                             56
    number of k-points                         133
size of v-v coefficient matrix              834176
size of c-v coefficient matrix                   0
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  C       1           0         0
    2  C       1           0         0
              valence block
 site  El start_index  end_index  length 
    1  C       1          28        28
    2  C      29          56        28
------------------------------------------------------------------------

full relativistic calculation!

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


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



XC version :    9 - Perdew Wang 92               (LSDA)  

TI: 
TI: 
TI: 
TI: System can have Z2 invariant.
TI: 
TI: 
TI: G1=      1.560257517621       0.000000000000       0.000000000000
TI: G2=      0.780128758810       1.351222646705       0.000000000000
TI: G3=      0.000000000000       0.000000000000       0.418879020479
TI: 
TI: iGamma for nu1:  0 1 0 1 0 1 0 1
TI: iGamma for nu2:  0 0 1 1 0 0 1 1
TI: iGamma for nu3:  0 0 0 0 1 1 1 1
TI: Gamma[000]=2pi/a*[      0.000000000000       0.000000000000       0.000000000000 ]
TI: Gamma[100]=2pi/a*[      0.577350269190       0.000000000000       0.000000000000 ]
TI: Gamma[010]=2pi/a*[      0.288675134595       0.500000000000       0.000000000000 ]
TI: Gamma[110]=2pi/a*[      0.866025403784       0.500000000000       0.000000000000 ]
TI: Gamma[001]=2pi/a*[      0.000000000000       0.000000000000       0.155000000000 ]
TI: Gamma[101]=2pi/a*[      0.577350269190       0.000000000000       0.155000000000 ]
TI: Gamma[011]=2pi/a*[      0.288675134595       0.500000000000       0.155000000000 ]
TI: Gamma[111]=2pi/a*[      0.866025403784       0.500000000000       0.155000000000 ]
TI: 

========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 C      1       200    0.100E-05    9.041708   1.000000   9.041708

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

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

 
 CPU   : densin: cpu time:           0.00 sec
 

END DENSITY LOADING
========================================================================
Maximum radial mesh radius :              9.041707886095224
Maximum LOI Cut-off radius :             18.083415772190449
Maximum of       pairs:  92

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  C     1      1.3423     1.3423         26                182             |
-----------------------------------------------------------------------------
|  C     2      1.3423     1.3423         26                182             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| C    1   C    1        92                     11             4.6500  17.6491|
-------------------------------------------------------------------------------
| C    1   C    2        90                     15             2.6847  17.8521|
-------------------------------------------------------------------------------
| C    2   C    2        92                     11             4.6500  17.6491|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
Total number of irreducible points:   1485
Total number of skipped     points:    771
============================== END   molinit============================== 


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

------------------------------------------------------------------------
==========         RELATIVISTIC ATOMIC ENERGIES               ==========
------------------------------------------------------------------------
| ATOM  ELECTRON           ENERGY      COMPRESSION     TYPE    SORT    |
------------------------------------------------------------------------
|  C      1s 1/2           -9.95132365  5.787  14.000 valence   1      |
------------------------------------------------------------------------
|  C      2s 1/2           -0.49601433  4.340  14.000 valence   1      |
------------------------------------------------------------------------
|  C      3s 1/2           -0.83554511  3.935  14.000 valence   1      |
------------------------------------------------------------------------
|  C      2p 1/2           -0.19545414  5.613  14.000 valence   1      |
------------------------------------------------------------------------
|  C      2p 3/2           -0.19511427  5.613  14.000 valence   1      |
------------------------------------------------------------------------
|  C      3p 1/2           -0.61697651  5.023  14.000 valence   1      |
------------------------------------------------------------------------
|  C      3p 3/2           -0.61671331  5.023  14.000 valence   1      |
------------------------------------------------------------------------
|  C      3d 3/2           -2.82704651  3.533  14.000 valence   1      |
------------------------------------------------------------------------
|  C      3d 5/2           -2.82674058  3.533  14.000 valence   1      |
------------------------------------------------------------------------
--------------------------------------------------
------------------------------------------------------------------------
  ATOM  ELECTRON     J_z   <Sigma_z>
------------------------------------------------------------------------
|  C      1s 1/2    -1/2         -0.999442                             |
------------------------------------------------------------------------
|  C      1s 1/2     1/2          0.999442                             |
------------------------------------------------------------------------
|  C      2s 1/2    -1/2         -0.999939                             |
------------------------------------------------------------------------
|  C      2s 1/2     1/2          0.999939                             |
------------------------------------------------------------------------
|  C      3s 1/2    -1/2         -0.999897                             |
------------------------------------------------------------------------
|  C      3s 1/2     1/2          0.999897                             |
------------------------------------------------------------------------
|  C      2p 1/2    -1/2          0.333288                             |
------------------------------------------------------------------------
|  C      2p 1/2     1/2         -0.333288                             |
------------------------------------------------------------------------
|  C      2p 3/2    -3/2         -0.999945                             |
------------------------------------------------------------------------
|  C      2p 3/2    -1/2         -0.333315                             |
------------------------------------------------------------------------
|  C      2p 3/2     1/2          0.333315                             |
------------------------------------------------------------------------
|  C      2p 3/2     3/2          0.999945                             |
------------------------------------------------------------------------
|  C      3p 1/2    -1/2          0.333258                             |
------------------------------------------------------------------------
|  C      3p 1/2     1/2         -0.333258                             |
------------------------------------------------------------------------
|  C      3p 3/2    -3/2         -0.999909                             |
------------------------------------------------------------------------
|  C      3p 3/2    -1/2         -0.333303                             |
------------------------------------------------------------------------
|  C      3p 3/2     1/2          0.333303                             |
------------------------------------------------------------------------
|  C      3p 3/2     3/2          0.999909                             |
------------------------------------------------------------------------
|  C      3d 3/2    -3/2          0.599893                             |
------------------------------------------------------------------------
|  C      3d 3/2    -1/2          0.199964                             |
------------------------------------------------------------------------
|  C      3d 3/2     1/2         -0.199964                             |
------------------------------------------------------------------------
|  C      3d 3/2     3/2         -0.599893                             |
------------------------------------------------------------------------
|  C      3d 5/2    -5/2         -0.999885                             |
------------------------------------------------------------------------
|  C      3d 5/2    -3/2         -0.599931                             |
------------------------------------------------------------------------
|  C      3d 5/2    -1/2         -0.199977                             |
------------------------------------------------------------------------
|  C      3d 5/2     1/2          0.199977                             |
------------------------------------------------------------------------
|  C      3d 5/2     3/2          0.599931                             |
------------------------------------------------------------------------
|  C      3d 5/2     5/2          0.999885                             |
------------------------------------------------------------------------
bascheck: core    states are o.k.
bascheck: valence states are o.k.

------------------------------------------------------------------------
|                  MINIMAL RADIUS FOR THE LOCAL BASIS FUNCTIONS        |
------------------------------------------------------------------------
| ATOM   ELECTRON   RMIN(LARGE COMP.)  RMIN(SMALL COMP.)    TYPE  SORT |
------------------------------------------------------------------------
------------------------------------------------------------------------
|  C                 0.0000=   0.00%    0.0000=   0.00%     Core     1 |
------------------------------------------------------------------------
|  C   1s 1/2        4.3954=  48.61%    3.5287=  39.03%   Valence    1 |
|  C   2s 1/2        6.1981=  68.55%    6.0013=  66.37%   Valence    1 |
|  C   3s 1/2        6.1114=  67.59%    5.8922=  65.17%   Valence    1 |
|  C   2p 1/2        7.7251=  85.44%    7.4611=  82.52%   Valence    1 |
|  C   2p 3/2        7.7252=  85.44%    7.4644=  82.55%   Valence    1 |
|  C   3p 1/2        7.6593=  84.71%    7.3536=  81.33%   Valence    1 |
|  C   3p 3/2        7.6596=  84.71%    7.3571=  81.37%   Valence    1 |
|  C   3d 3/2        5.1949=  57.45%    5.0336=  55.67%   Valence    1 |
|  C   3d 5/2        5.1949=  57.45%    5.0353=  55.69%   Valence    1 |
------------------------------------------------------------------------
|  C                 7.7252=  85.44%    7.4644=  82.55%   Valence    1 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     0.00000000                      |
| max extension of valence states=     7.72517864                      |
| max extension of state         =     7.72517864                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.09 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.02 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.22 sec
 
SCF: Iteration version (   2) : Iterat   : Hyperspace interpolation             
SCF: Tolerance         =    0.10E-05
SCF: Vector dimension  =        1600
SCF: Max hyperspace dim=     5
SCF: Max mixing        =    0.40E+00
SCF: Max steps         =    30
SCF: 
SCF: iteration  0  dimension  0  last deviation u=  0.00E+00
SCF:               interpolated  new deviation  u=  0.00E+00  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
TI: 
TI: 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  C     2.99999994    2.99999994    5.99999987    6.00000000   -0.00000013
  2  C     2.99999994    2.99999994    5.99999987    6.00000000   -0.00000013
------------------------------------------------------------------------------
sum  :     5.99999987    5.99999987   11.99999975   12.00000000   -0.00000025
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       12.00    11.9999997      0.0000000     5.9999999      5.9999999
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   C     |   1    |  0.0000000   |      6.00   |
|   C     |   2    |  0.0000000   |      6.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                  -117.99248177
calc_nv_erg: onsit exc0   :                    -9.67442963
calc_nv_erg: onsit envxc0 :                   -12.73801687
calc_nv_erg: onsit e0     :                   -51.41202602
calc_nv_erg: offsite      :                    -0.61519273
calc_nv_erg: n*vc-11      :                   -52.02721875
calc_nv_erg: n*vat        :                   -12.66956925
calc_nv_erg: offsit exc0  :                    -8.14515219
calc_nv_erg: offsit envxc0:                   -10.59499015
calc_nv_erg: n*excat      :                   -17.81958181
calc_nv_erg: n*vxcat      :                   -23.33300701
 
 CPU   : calc_nv_erg: cpu time:           0.33 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -10.18628908
molpottogrid: EXC(at)            :                    17.81972489
molpottogrid: EXC                :                   -10.18614600
molpottogrid: n*VXC(n)           :                   -13.41128267
molpottogrid: n*VXC(at)          :                    23.33319291
molpottogrid: ENVXC              :                   -13.41109676
molpottogrid: Int(n*v)           :                    12.31502451
molpottogrid: Int(n*VCoulomb)    :                    -0.44075115
molpottogrid: Int(Z*VCoulomb)    :                     0.89306717
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :           -89.057850
erg_hart_0: Int(Z*VCoulomb) tot:           -88.164783
 
 CPU   : make potential: cpu time:           0.42 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(    93,    48,     2,     2) =    0.07142 MByte
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.01 sec
 
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.63 sec
 
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.17 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.82 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
    -9.8160499    -9.8160499    -9.8150208    -9.8150208    -0.8628558
    -0.8628558    -0.4298389    -0.4298389    -0.2649993    -0.2649993
    -0.2646823    -0.2646823     0.1520144     0.1520144     0.1523148
     0.1523148     0.2693077     0.2693077     0.3430465     0.3430465
     0.4615934     0.4615934     0.4860184     0.4860184     1.1319345
     1.1319345     1.2049553     1.2049553     1.2049899     1.2049899
     1.4497532     1.4497532     1.4500529     1.4500529     1.6592630
     1.6592630     1.6598980     1.6598980     1.6950710     1.6950710
     1.9109295     1.9109295     1.9110557     1.9110557     2.1217543
     2.1217543     2.6583965     2.6583965     2.6585172     2.6585172
     2.8315697     2.8315697     2.8321279     2.8321279     4.3714371
     4.3714371
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=  -9.8160499,  ebmax=   7.7715190
 EFRANG: e1=  -9.8160499,  e2=   7.7715190
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1430187    -0.3187627  -0.1428870   0.17588D+00      8.894942
    -0.1483112    -0.1499220  -0.1481633   0.17588D-02      0.038661
    -0.1485619    -0.1485678  -0.1485502   0.17588D-04      0.000280
    -0.1485612    -0.1485613  -0.1485611   0.17588D-06      0.000029
    -0.1485612    -0.1485612  -0.1485612   0.17588D-08      0.000021
    -0.1485612    -0.1485612  -0.1485612   0.17588D-10      0.001212
 BANDWT: Density of states at E_f:   N(E_f) =    0.001212 states/Ha
 TETWTS: Fermi energy: -0.148561; 12.000000 electrons
         Band energy:   -43.14440014, including Bloechl correction: 0.000000
 BANDWT: highest fully occupied band :    12
 BANDWT: lowest fully unoccupied band:    13
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00003 eV
 
 CPU   : det_bandweights: cpu time:           0.11 sec
 

Density of states calculated !

 
 CPU   : Total KS-DOS: cpu time:           1.15 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                       SUM       Excess electrons
                    1s         2s         3s         2p         3p         3d    
N_net  C    1    2.00401    1.06777    0.00099    1.89868    0.06328    0.00725     5.04198
N_gros C    1    2.00048    1.29902   -0.00889    2.68455   -0.04724    0.07208     6.00000    0.00000

                    1s         2s         3s         2p         3p         3d    
N_net  C    2    2.00401    1.06777    0.00099    1.89868    0.06328    0.00725     5.04198
N_gros C    2    2.00048    1.29902   -0.00889    2.68455   -0.04724    0.07208     6.00000    0.00000


total net   electron number:                                                       10.08395
total gross electron number:                                                       12.00000    0.00000


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

WARNING in MODULE CLOCK(watch):
 clock "Z2 invariant" already started!
TI: 
TI: 
TI: 
TI: Gamma[000]=2pi/a*[      0.000000000000       0.000000000000       0.000000000000 ]
TI: Gamma[100]=2pi/a*[      0.577350269190       0.000000000000       0.000000000000 ]
TI: Gamma[010]=2pi/a*[      0.288675134595       0.500000000000       0.000000000000 ]
TI: Gamma[110]=2pi/a*[      0.866025403784       0.500000000000       0.000000000000 ]
TI: Gamma[001]=2pi/a*[      0.000000000000       0.000000000000       0.155000000000 ]
TI: Gamma[101]=2pi/a*[      0.577350269190       0.000000000000       0.155000000000 ]
TI: Gamma[011]=2pi/a*[      0.288675134595       0.500000000000       0.155000000000 ]
TI: Gamma[111]=2pi/a*[      0.866025403784       0.500000000000       0.155000000000 ]
TI: 
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI:           Gamma[000]        Gamma[100]        Gamma[010]        Gamma[110]        Gamma[001]        Gamma[101]        Gamma[011]        Gamma[111]     
TI:  band     Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta Energy    I delta 
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI:     1 :  -263.06575 E  1   -263.05641 O -1   -263.05641 O -1   -263.05641 O -1   -263.06575 E  1   -263.05641 O -1   -263.05641 O -1   -263.05641 O -1  
TI:     2 :  -263.06575 E  1   -263.05641 O -1   -263.05641 O -1   -263.05641 O -1   -263.06575 E  1   -263.05641 O -1   -263.05641 O -1   -263.05641 O -1  
TI:       0;(001)
TI:     3 :  -263.03775 O -1   -263.04707 E -1   -263.04707 E -1   -263.04707 E -1   -263.03775 O -1   -263.04707 E -1   -263.04707 E -1   -263.04707 E -1  
TI:     4 :  -263.03775 O -1   -263.04707 E -1   -263.04707 E -1   -263.04707 E -1   -263.03775 O -1   -263.04707 E -1   -263.04707 E -1   -263.04707 E -1  
TI:       0;(000)
TI:     5 :   -19.43694 E -1    -14.16033 O  1    -14.16033 O  1    -14.16033 O  1    -19.43694 E -1    -14.16033 O  1    -14.16033 O  1    -14.16033 O  1  
TI:     6 :   -19.43694 E -1    -14.16033 O  1    -14.16033 O  1    -14.16033 O  1    -19.43694 E -1    -14.16033 O  1    -14.16033 O  1    -14.16033 O  1  
TI:       0;(001)
TI:     7 :    -7.65395 O  1    -13.28856 E  1    -13.28856 E  1    -13.28856 E  1     -7.65395 O  1    -13.28856 E  1    -13.28856 E  1    -13.28856 E  1  
TI:     8 :    -7.65395 O  1    -13.28856 E  1    -13.28856 E  1    -13.28856 E  1     -7.65395 O  1    -13.28856 E  1    -13.28856 E  1    -13.28856 E  1  
TI:       0;(000)
TI:     9 :    -3.16844 E  1     -6.54468 O -1     -6.54468 O -1     -6.54468 O -1     -3.16844 E  1     -6.54468 O -1     -6.54468 O -1     -6.54468 O -1  
TI:    10 :    -3.16844 E  1     -6.54468 O -1     -6.54468 O -1     -6.54468 O -1     -3.16844 E  1     -6.54468 O -1     -6.54468 O -1     -6.54468 O -1  
TI:       0;(001)
TI:    11 :    -3.15981 E  1     -2.36071 E -1     -2.36071 E -1     -2.36071 E -1     -3.15981 E  1     -2.36071 E -1     -2.36071 E -1     -2.36071 E -1  
TI:    12 :    -3.15981 E  1     -2.36071 E -1     -2.36071 E -1     -2.36071 E -1     -3.15981 E  1     -2.36071 E -1     -2.36071 E -1     -2.36071 E -1  
TI:       0;(001)
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI: delta_i:               1                -1                -1                -1                 1                -1                -1                -1  
TI: Z2-invariants: 0;(001) -> weak TI
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI:    13 :     8.17908 O -1      1.68481 O  1      1.68481 O  1      1.68481 O  1      8.17908 O -1      1.68481 O  1      1.68481 O  1      1.68481 O  1  
TI:    14 :     8.17908 O -1      1.68481 O  1      1.68481 O  1      1.68481 O  1      8.17908 O -1      1.68481 O  1      1.68481 O  1      1.68481 O  1  
TI:       0;(001)
TI:    15 :     8.18725 O  1      7.89615 E  1      7.89615 E  1      7.89615 E  1      8.18725 O  1      7.89615 E  1      7.89615 E  1      7.89615 E  1  
TI:    16 :     8.18725 O  1      7.89615 E  1      7.89615 E  1      7.89615 E  1      8.18725 O  1      7.89615 E  1      7.89615 E  1      7.89615 E  1  
TI:       0;(000)
TI:    17 :    11.37079 E  1     18.67420 O -1     18.67420 O -1     18.67420 O -1     11.37079 E  1     18.67420 O -1     18.67420 O -1     18.67420 O -1  
TI:    18 :    11.37079 E  1     18.67420 O -1     18.67420 O -1     18.67420 O -1     11.37079 E  1     18.67420 O -1     18.67420 O -1     18.67420 O -1  
TI:       0;(001)
TI:    19 :    13.37733 O -1     19.34261 E -1     19.34261 E -1     19.34261 E -1     13.37733 O -1     19.34261 E -1     19.34261 E -1     19.34261 E -1  
TI: ---------------------------------------------------------------------------------------------------------------------------------------------------------
TI: 
 
 CPU   : Z2 invariant: cpu time:           0.04 sec
 
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.00 sec   0.00% done ETA=N/A
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.01 sec   0.02% done ETA=49.65s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.04 sec   0.10% done ETA=39.72s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           0.08 sec   0.20% done ETA=39.72s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           3.78 sec   9.99% done ETA=37.84s
 CPU   : KOHNSHAM bandstructure plot: cpu time:           7.63 sec  19.98% done ETA=38.19s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          11.48 sec  29.97% done ETA=38.31s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          15.28 sec  39.96% done ETA=38.24s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          19.07 sec  49.95% done ETA=38.18s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          22.88 sec  59.94% done ETA=38.17s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          26.70 sec  69.93% done ETA=38.18s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          30.53 sec  79.92% done ETA=38.20s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          34.36 sec  89.91% done ETA=38.22s
 CPU   : KOHNSHAM bandstructure plot: cpu time:          38.15 sec  99.90% done ETA=38.19s

Band structure/band weights calculated !

 
 CPU   : Total KOHNSHAM bandstructure plot: cpu time:          38.19 sec
 
 
 CPU   : Kohn-Sham equation: cpu time:          40.12 sec
 
|----------------------------------|
|      ONSITE ORBITAL MOMENTS      |
| atom   site    orbital moment    |
|----------------------------------|
| C        1         0.00000       |
| C        2         0.00000       |
|----------------------------------|
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.28 sec
 
 
 CPU   : Overlap density: cpu time:           0.35 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  C     2.99999994    2.99999994    5.99999987    6.00000000   -0.00000013
  2  C     2.99999994    2.99999994    5.99999987    6.00000000   -0.00000013
------------------------------------------------------------------------------
sum  :     5.99999987    5.99999987   11.99999975   12.00000000   -0.00000025
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       12.00    11.9999997      0.0000000     5.9999999      5.9999999
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   C     |   1    |  0.0000000   |      6.00   |
|   C     |   2    |  0.0000000   |      6.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.64 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:        0.00000000
EBand:      -43.14440014
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:         -75.6162725803          75.20262637       -140.63275296        -10.18614600

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

estack     :         -75.61627258
eav  ,deav :         -75.61627258            0.00000000

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

 
 CPU   : fplo step: cpu time:          42.09 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:          42.09 sec
 
SCF: 
SCF: iteration  1  dimension  0  last deviation u=  0.92E-06 CONVERGED

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : total fplo calculation: cpu time:          42.10 sec
 
TERMINATION: Finished : SCF calculation
