PBS-JOB-ID was 1660594.rhone
------------------------------------------------------------------------
|                                                                      |
|    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     : 47                                                     |
|                                                                      |
------------------------------------------------------------------------
| date        : Tue Jun 30 09:15:56 2015                               |
| host        : r12                                                    |
------------------------------------------------------------------------
File =.sym exists!
INFORMATION in MODULE SYMMETRY(crystal_structure_setup):
INFORMATION: (makeunitcell): Third hexagonal axis angle != 120 degree!
I will correct it !

File =.in exists!
------------------------------------------------------------------------
Compound: hcp Ti
------------------------------------------------------------------------
------------------------------------------------------------------------
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
    ={"rhone","Tue Jun 30 09:14:27 2015","fedit (14.00-47-x86_64)"};

    char[*] compound="hcp Ti";
};


section structure_information{

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


    struct {int number;char[*] symbol;} spacegroup
    ={194,"P63/MMC"};

    int subgroupgenerators[*]={
    };

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

    real lattice_constants[3]={2.95,2.95,4.68
    };
    real axis_angles[3]={90.,90.,90.
    };
    int max_L=4;
    int nsort=1;

    struct {char[2] element;real tau[3];} wyckoff_positions[nsort]
    ={
        {"Ti",{1/3,2/3,1/4}}
    };

};


section structure_dependend{

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


    struct {char[2] element;real split;} initial_spin_split[nsort]
    ={
        {"Ti",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",{0,0,0.315170940170940}}
        ,{"L",{0.577350269189626,0,0.315170940170940}}
        ,{"H",{0.577350269189626,1/3,0.315170940170940}}
        ,{"A",{0,0,0.315170940170940}}
    };

};


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,{24,24,24}};


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

};


section iteration_control{

    struct {int steps;real tolerance;real mixing;int maxdim;real progress;} iteration_control
    ={50,1.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
    ={3,"Density AND energy"};

    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
    ={10,"Perdew Burke Ernzerhof 96    (GGA)"};

    real ex_field_strength=1.0;

    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"}
        ,0.0,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
------------------------------------------------------------------------
INFORMATION in MODULE SYMMETRY(crystal_structure_setup):
INFORMATION: (makeunitcell): Third hexagonal axis angle != 120 degree!
I will correct it !

========================================================================
                      CALCULATION OF CRYSTALL STRUCTURE

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

------------------------------------------------------------------------
Unit of length    : Angstroem
Spacegroup        :  194 - P63/MMC
Lattice constants : 2.95       2.95       4.68
Axis angles       : 90.        90.        90.

               Wyckoff positions

Number of Wyckoff positions :    1
No.   Element   X          Y          Z
   1    Ti      1/3        2/3        1/4

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

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

                   SYMMETRYGROUP

Space group      : 194 - P63/MMC
Point group      :  32 - D6H
Inversion        : yes
Symmorphic       : no

                   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   ,1/2 )  :   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   ,-1/2)  :   C2(0)
 3:   (-X  ,-Y  ,+Z  ) + (0   ,0   ,-1/2)  :   C2(z)
24:   (+Y  ,-X+Y,+Z  ) + (0   ,0   ,-1/2)  :   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   ,1/2 )  :   C1/6(z)
28:   (+Y  ,+X  ,-Z  ) + (0   ,0   ,0   )  :   C2(xy[30])
29:   (-X+Y,+Y  ,-Z  ) + (0   ,0   ,1/2 )  :   C2(xy[60])
30:   (-Y  ,-X  ,-Z  ) + (0   ,0   ,-1/2)  :   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   ,-1/2)  :   s(0)
35:   (+X  ,+Y  ,-Z  ) + (0   ,0   ,-1/2)  :   s(z)
56:   (-Y  ,+X-Y,-Z  ) + (0   ,0   ,1/2 )  :   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   ,1/2 )  :   S5/3(z)
60:   (-Y  ,-X  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[30])
61:   (+X-Y,-Y  ,+Z  ) + (0   ,0   ,-1/2)  :   s(xy[60])
62:   (+Y  ,+X  ,+Z  ) + (0   ,0   ,-1/2)  :   s(xy[-60])
63:   (-X+Y,+Y  ,+Z  ) + (0   ,0   ,0   )  :   s(xy[-30])

                   TRANSLATION

lattice constants:  5.574692068731090      5.574692068731090      8.843918264970000
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  :  4.827824949796749     -2.787346034365545      0.000000000000000
      a2  :  0.000000000000000      5.574692068731090      0.000000000000000
      a3  :  0.000000000000000      0.000000000000000      8.843918264970000
reciprocial lattice vectors / 2*Pi
      g1  :  0.207132613630099      0.000000000000000      0.000000000000000
      g2  :  0.103566306815049      0.179382105355932     -0.000000000000000
      g3  : -0.000000000000000      0.000000000000000      0.113072053589744


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

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

               Wyckoff positions
Number of Wyckoff positions :    1
No.   Element    X                      Y                      Z                      Concentration
   1    Ti       0.333333333333333      0.666666666666667      0.250000000000000      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   Ti     1      1        1.609274983265583     -2.787346034365545      2.210979566242500
   2   Ti     1      2       -1.609274983265583      2.787346034365545     -2.210979566242500

Structure type: Crystal


Averaged WS radius :    3.05140 Bohr radii
Vuc                :            238.022009881451936 Bohr radii


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

========================================================================
------------------------------------------------------------------------
Number of diferent sites (Naps) :     2
maximum atoms at one site       :     1
pointer ---    tau(1..3,1..nsite)    --- atoms
   1           1.6093 -2.7873  2.2110        1      isrt :    1
                                                    isa  :    1
   2          -1.6093  2.7873 -2.2110        1      isrt :    1
                                                    isa  :    2
------------------------------------------------------------------------

 ------- mapping of sort onto site ------------
sort    1 site    1
 ----------------------------------------------
 ------- 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 
 Ti     1       200    0.100E-05    8.815744   1.000000   8.815744

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

Nuclear charges
site sort real-site El  nuclear-charge averaged-charge
   1    1    1      Ti      22.00000    22.00000
   2    1    2      Ti      22.00000    22.00000
------------------------------------------------------------------------
Start: content of =.basdef
------------------------------------------------------------------------
    1 P=(0.7); N=(14); 1s2s2p: /  S3s Q=(0) P=(1);  S3p Q=(0) P=(1);  D4s Q=(0,3.5) P=(0.9,0.95);  D3d Q=(0,4.7) P=(0.9,0.95);  S4p Q=(1) P=(0.9);
------------------------------------------------------------------------
End  : content of =.basdef
------------------------------------------------------------------------
--------------------------------------------------------------------------
--------------------------------------------------------------------------
         Vatom-classes and ionicities
--------------------------------------------------------------------------
   sort     state           vat-class   Q      S     N       p        px
--------------------------------------------------------------------------
    1 Ti     1 1s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Ti     2 2s      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Ti     3 2p      core     1   0.0000   0.0000  0.00   0.0000   0.0000
    1 Ti     1 3s      val      1   0.0000   0.0000 14.00   0.7000   1.0000
    1 Ti     2 3p      val      1   0.0000   0.0000 14.00   0.7000   1.0000
    1 Ti     3 4s      val      1   0.0000   0.0000 14.00   0.7000   0.9000
    1 Ti     4 5s      val      2   3.5000   0.0000 14.00   0.7000   0.9500
    1 Ti     5 3d      val      1   0.0000   0.0000 14.00   0.7000   0.9000
    1 Ti     6 4d      val      3   4.7000   0.0000 14.00   0.7000   0.9500
    1 Ti     7 4p      val      4   1.0000   0.0000 14.00   0.7000   0.9000
--------------------------------------------------------------------------

------------------------------------------------------------------------
|   OCCUPATION NUMBERS OF CORE STATES FOR CRYSTAL CALCULATION          |
------------------------------------------------------------------------
Sort:   1 Element: Ti
------------------------------------------------------------------------
 State  Spin   Occu    M =  -3     -2     -1      0      1      2      3
  1:1s  up      1.00   :                        1.00
        down    1.00   :                        1.00
  2:2s  up      1.00   :                        1.00
        down    1.00   :                        1.00
  3:2p  up      3.00   :                 1.00   1.00   1.00
        down    3.00   :                 1.00   1.00   1.00
------------------------------------------------------------------------

Number of occupied valence bands (averaged):     24.00000



 BZMESH:   793 irreducible k-points from  13824 ( 24 24 24 )

 TETIRR:     40560 inequivalent tetrahedra from     82944
------------------------------------------------------------------------

make_lattice: N1         6
make_lattice: N2         6
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                   :    0.57076
MAXIMUM RECIPROCIAL VECTOR NORM   :    4.81575
 NUMBER OF FT. COMPONENTS FOR EWALD POTENIAL:    439

DIMENSIONS OF MATRICES
valence matrix dimension                        38
core    matrix dimension                        10
max number of valence states per atom           19
max number of core    states per atom            5
max number of bands                             38
    number of k-points                         793
size of v-v coefficient matrix             2290184
size of c-v coefficient matrix              602680
------------------------------------------------------------------------
                        matrix index structure
------------------------------------------------------------------------
               core block
 site  El start_index  end_index  length 
    1  Ti      1           5         5
    2  Ti      6          10         5
              valence block
 site  El start_index  end_index  length 
    1  Ti      1          19        19
    2  Ti     20          38        19
------------------------------------------------------------------------

scalar relativistic calculation!


XC version :   10 - Perdew Burke Ernzerhof 96    (GGA)   


========================================================================
                     RADIAL BASIS FUNCTION MESH
------------------------------------------------------------------------
  Mesh type        =Root
------------------------------------------------------------
 El. sort        nr      rmin     default_rmax   factor     rmax 
 Ti     1       200    0.100E-05    8.815744   1.000000   8.815744

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

-------------INITIAL ATOM CALCULATION-----------------

------------------------------------------------------------------------
Writing =.dens ...!
========================================================================
LOADING DENSITY from file =.dens

 
 CPU   : densin: cpu time:           0.00 sec
 

END DENSITY LOADING
========================================================================
Maximum radial mesh radius :              8.815744241381418
Maximum LOI Cut-off radius :             17.631488482762837
Maximum of       pairs: 108

-----------------------------------------------------------------------------
==========                      STRUCTURE DATA                     ==========
-----------------------------------------------------------------------------
| ATOM SITE  R_NN/2    nonempty          SHELLS             NEIGHBOURS      |
-----------------------------------------------------------------------------
|  Ti    1      2.7346     2.7346         22                206             |
-----------------------------------------------------------------------------
|  Ti    2      2.7346     2.7346         22                206             |
-----------------------------------------------------------------------------
-------------------------------------------------------------------------------
==========             TABLE OF NEIGHBOURS                           ==========
-------------------------------------------------------------------------------
| EL SITE  EL SITE       PAIRS                  SHELLS         RMIN     RMAX  |
-------------------------------------------------------------------------------
| Ti   1   Ti   1        98                     10             5.5747  17.1975|
-------------------------------------------------------------------------------
| Ti   1   Ti   2       108                     12             5.4693  17.6253|
-------------------------------------------------------------------------------
| Ti   2   Ti   2        98                     10             5.5747  17.1975|
-------------------------------------------------------------------------------


============================== START molinit============================== 
isa=   1
isa=   2
Total number of irreducible points:   1722
Total number of skipped     points:    524
============================== END   molinit============================== 


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

------------------------------------------------------------------------
==========         RELATIVISTIC ATOMIC ENERGIES               ==========
------------------------------------------------------------------------
| ATOM  ELECTRON           ENERGY      COMPRESSION     TYPE    SORT    |
------------------------------------------------------------------------
|  Ti     1s1 1/2        -178.89645549      none        core    1      |
------------------------------------------------------------------------
|  Ti     2s1 1/2         -19.72624980      none        core    1      |
------------------------------------------------------------------------
|  Ti     2p1 1/2         -16.46213286      none        core    1      |
------------------------------------------------------------------------
|  Ti     2p1 3/2         -16.25000127      none        core    1      |
------------------------------------------------------------------------
|  Ti     3s 1/2           -2.30058214  6.171  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     3p 1/2           -1.44328542  6.171  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     3p 3/2           -1.41911594  6.171  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4s 1/2           -0.12382706  5.554  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     5s 1/2           -0.43426076  5.862  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     3d 3/2           -0.15388403  5.554  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     3d 5/2           -0.15212563  5.554  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4d 3/2           -1.09184824  5.862  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4d 5/2           -1.09101239  5.862  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4p 1/2           -0.20418063  5.554  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4p 3/2           -0.20124377  5.554  14.000 valence   1      |
------------------------------------------------------------------------
==========       SCALARRELATIVISTIC ATOMIC ENERGIES           ==========
------------------------------------------------------------------------
|  Ti     1s1            -178.89645549      none        core    1      |
------------------------------------------------------------------------
|  Ti     2s1             -19.72624980      none        core    1      |
------------------------------------------------------------------------
|  Ti     2p1             -16.32071180      none        core    1      |
------------------------------------------------------------------------
|  Ti     3s               -2.30058214  6.171  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     3p               -1.42717243  6.171  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4s               -0.12382706  5.554  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     5s               -0.43426076  5.862  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     3d               -0.15282899  5.554  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4d               -1.09134673  5.862  14.000 valence   1      |
------------------------------------------------------------------------
|  Ti     4p               -0.20222273  5.554  14.000 valence   1      |
------------------------------------------------------------------------
--------------------------------------------------
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 |
------------------------------------------------------------------------
|  Ti  1s1           1.1719   1.0375    0.0000   0.0000     Core     1 |
|  Ti  2s1           3.3835   2.8162    0.0000   0.0000     Core     1 |
|  Ti  2p1           3.6003   2.9640    3.1070   2.6219     Core     1 |
------------------------------------------------------------------------
|  Ti                3.6003   2.9640    3.1070   2.6219     Core     1 |
------------------------------------------------------------------------
|  Ti  3s            7.6186   6.8171    0.0000   0.0000   Valence    1 |
|  Ti  3p            7.9074   7.3634    7.4717   6.7327   Valence    1 |
|  Ti  4s            7.7530   7.5133    0.0000   0.0000   Valence    1 |
|  Ti  5s            8.1623   7.9438    0.0000   0.0000   Valence    1 |
|  Ti  3d            7.6511   7.3892    7.1649   7.0272   Valence    1 |
|  Ti  4d            8.0479   7.7809    7.4234   7.4098   Valence    1 |
|  Ti  4p            7.7625   7.5265    7.3195   7.1507   Valence    1 |
------------------------------------------------------------------------
|  Ti                8.1623   7.9438    7.4717   7.4098   Valence    1 |
------------------------------------------------------------------------
------------------------------------------------------------------------
| max extension of core    states=     3.60028241                      |
| max extension of valence states=     8.16230496                      |
| max extension of state         =     8.16230496                      |
------------------------------------------------------------------------
 
 CPU   : radial equation: cpu time:           0.14 sec
 
 
 CPU   : Total One-center integrals: cpu time:           0.02 sec
 
 
 CPU   : Total Two-center integrals: cpu time:           0.26 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         =    50
SCF: 
SCF: iteration  0  dimension  0  last deviation u=  0.00E+00
SCF:               interpolated  new deviation  u=  0.00E+00  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000000   11.00000000   22.00000000   22.00000000    0.00000000
  2  Ti   11.00000000   11.00000000   22.00000000   22.00000000    0.00000000
------------------------------------------------------------------------------
sum  :    22.00000000   22.00000000   44.00000001   44.00000000    0.00000001
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000000      0.0000000    22.0000000     22.0000000
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2749.83113845
calc_nv_erg: onsit exc0   :                   -84.74371444
calc_nv_erg: onsit envxc0 :                  -109.70708351
calc_nv_erg: onsit e0     :                 -1307.78094385
calc_nv_erg: offsite      :                    -0.00398821
calc_nv_erg: n*vc-11      :                 -1307.78493206
calc_nv_erg: n*vat        :                   -13.22975328
calc_nv_erg: offsit exc0  :                   -11.12154058
calc_nv_erg: offsit envxc0:                   -12.18934034
calc_nv_erg: n*excat      :                   -95.86525502
calc_nv_erg: n*vxcat      :                  -121.89642385
 
 CPU   : calc_nv_erg: cpu time:           0.18 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -85.25850254
molpottogrid: EXC(at)            :                    95.86524200
molpottogrid: EXC                :                   -85.25851557
molpottogrid: n*VXC(n)           :                  -110.48046688
molpottogrid: n*VXC(at)          :                   121.89648246
molpottogrid: ENVXC              :                  -110.48040828
molpottogrid: Int(n*v)           :                    37.01062339
molpottogrid: Int(n*VCoulomb)    :                    -0.00000000
molpottogrid: Int(Z*VCoulomb)    :                     0.00000006
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2046.072689
erg_hart_0: Int(Z*VCoulomb) tot:         -2046.072689
 
 CPU   : make potential: cpu time:           0.27 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.57 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.37 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.98 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -1.7946799    -1.7877725    -0.9578559    -0.9281749    -0.9281749
    -0.9231508    -0.9231508    -0.9212587    -0.1257206     0.0337043
     0.1437277     0.2155218     0.2155218     0.2284131     0.2437355
     0.2437355     0.2668747     0.2668747     0.3456588     0.3456588
     0.5036842     0.8687130     0.8687130     0.9708072     0.9708072
     1.1235446     1.1696901     1.2419549     1.2998044     1.2998044
     1.3039900     1.3039900     1.3308996     1.3308996     1.4684813
     1.5033316     1.5033316     2.3612284
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -1.7946799,  ebmax=   2.5197932
 EFRANG: e1=   0.1400101,  e2=   0.2155218
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
     0.1653864     0.1649290   0.1656841   0.75512D-03     35.348495
     0.1653886     0.1653820   0.1653896   0.75512D-05     35.430371
     0.1653886     0.1653886   0.1653887   0.75512D-07     35.433710
     0.1653886     0.1653886   0.1653886   0.75512D-09     35.433542
 BANDWT: Density of states at E_f:   N(E_f) =   35.433542 states/Ha
 TETWTS: Fermi energy:  0.165389; 24.000000 electrons
         Band energy:   -17.77908378, including Bloechl correction:-0.000224
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    1.98699    6.42550    0.65337    0.00774    1.29270    0.04347    0.40685    10.81661
N_gros Ti   1    1.97871    6.14906    0.87523   -0.01837    1.94124    0.21330    0.86083    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    1.98699    6.42550    0.65337    0.00774    1.29270    0.04347    0.40685    10.81661
N_gros Ti   2    1.97871    6.14906    0.87523   -0.01837    1.94124    0.21330    0.86083    12.00000   -0.00000


total net   electron number:                                                                  21.63323
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.75 sec
 
 
 CPU   : Net density: cpu time:           0.02 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.52 sec
 
 
 CPU   : Overlap density: cpu time:           0.26 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000508   11.00000508   22.00001017   22.00000000    0.00001017
  2  Ti   11.00000508   11.00000508   22.00001017   22.00000000    0.00001017
------------------------------------------------------------------------------
sum  :    22.00001017   22.00001017   44.00002034   44.00000000    0.00002034
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000203      0.0000000    22.0000102     22.0000102
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -976.99925110
EBand:     -994.77833488
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.8442035023        1731.27193345      -3353.85762139        -85.25851557

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

estack     :       -1707.84420350
eav  ,deav :       -1707.84420350            0.00000000

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

 
 CPU   : fplo step: cpu time:           3.93 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.94 sec
 
SCF: 
SCF: iteration  1  dimension  1  last deviation u=  0.15E+00
SCF:               interpolated  new deviation  u=  0.15E+00  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000005   11.00000005   22.00000010   22.00000000    0.00000010
  2  Ti   11.00000005   11.00000005   22.00000010   22.00000000    0.00000010
------------------------------------------------------------------------------
sum  :    22.00000010   22.00000010   44.00000021   44.00000000    0.00000021
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000002      0.0000000    22.0000001     22.0000001
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2749.64664964
calc_nv_erg: onsit exc0   :                   -84.72505110
calc_nv_erg: onsit envxc0 :                  -109.68359867
calc_nv_erg: onsit e0     :                 -1307.90837484
calc_nv_erg: offsite      :                    -0.00637332
calc_nv_erg: n*vc-11      :                 -1307.91474816
calc_nv_erg: n*vat        :                   -13.24599601
calc_nv_erg: offsit exc0  :                   -11.12773042
calc_nv_erg: offsit envxc0:                   -12.19742494
calc_nv_erg: n*excat      :                   -95.85278152
calc_nv_erg: n*vxcat      :                  -121.88102361
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -85.23756492
molpottogrid: EXC(at)            :                    95.85277115
molpottogrid: EXC                :                   -85.23757529
molpottogrid: n*VXC(n)           :                  -110.45321721
molpottogrid: n*VXC(at)          :                   121.88108549
molpottogrid: ENVXC              :                  -110.45315534
molpottogrid: Int(n*v)           :                    36.60984676
molpottogrid: Int(n*VCoulomb)    :                    -0.00007592
molpottogrid: Int(Z*VCoulomb)    :                     0.00004461
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2045.797504
erg_hart_0: Int(Z*VCoulomb) tot:         -2045.797460
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.57 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -1.8024057    -1.7955478    -0.9650478    -0.9355616    -0.9355616
    -0.9305695    -0.9305695    -0.9287236    -0.1294867     0.0291045
     0.1398636     0.2100970     0.2100970     0.2228265     0.2380914
     0.2380914     0.2610423     0.2610423     0.3393405     0.3393405
     0.4976494     0.8638525     0.8638525     0.9651983     0.9651983
     1.1190667     1.1633103     1.2360852     1.2934913     1.2934913
     1.2978673     1.2978673     1.3253112     1.3253112     1.4662862
     1.4974213     1.4974213     2.3556654
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -1.8024057,  ebmax=   2.5145901
 EFRANG: e1=   0.1350140,  e2=   0.2100970
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
     0.1603973     0.1597914   0.1605422   0.75083D-03     35.302602
     0.1603986     0.1603920   0.1603996   0.75083D-05     35.547960
     0.1603986     0.1603986   0.1603987   0.75083D-07     35.551274
     0.1603986     0.1603986   0.1603986   0.75083D-09     35.551319
 BANDWT: Density of states at E_f:   N(E_f) =   35.551319 states/Ha
 TETWTS: Fermi energy:  0.160399; 24.000000 electrons
         Band energy:   -17.93369675, including Bloechl correction:-0.000223
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.38 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    1.98816    6.41783    0.64270    0.00734    1.30117    0.04239    0.40107    10.80066
N_gros Ti   1    1.97935    6.14611    0.86984   -0.01854    1.95105    0.21036    0.86184    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    1.98816    6.41783    0.64270    0.00734    1.30117    0.04239    0.40107    10.80066
N_gros Ti   2    1.97935    6.14611    0.86984   -0.01854    1.95105    0.21036    0.86184    12.00000   -0.00000


total net   electron number:                                                                  21.60132
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.74 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.52 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000496   11.00000496   22.00000993   22.00000000    0.00000993
  2  Ti   11.00000496   11.00000496   22.00000993   22.00000000    0.00000993
------------------------------------------------------------------------------
sum  :    22.00000993   22.00000993   44.00001985   44.00000000    0.00001985
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000199      0.0000000    22.0000099     22.0000099
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -977.23276856
EBand:     -995.16646531
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.8335254800        1731.11633358      -3353.71228377        -85.23757529

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

estack     :       -1707.84420350
estack     :       -1707.83352548
eav  ,deav :       -1707.83886449            0.00377525

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

 
 CPU   : fplo step: cpu time:           3.90 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.90 sec
 
SCF: 
SCF: iteration  2  dimension  1  last deviation u=  0.15E+00
SCF:               interpolated  new deviation  u=  0.29E-01  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000111   11.00000111   22.00000221   22.00000000    0.00000221
  2  Ti   11.00000111   11.00000111   22.00000221   22.00000000    0.00000221
------------------------------------------------------------------------------
sum  :    22.00000221   22.00000221   44.00000442   44.00000000    0.00000442
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000044      0.0000000    22.0000022     22.0000022
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2740.47520818
calc_nv_erg: onsit exc0   :                   -83.73505997
calc_nv_erg: onsit envxc0 :                  -108.44942229
calc_nv_erg: onsit e0     :                 -1314.77482028
calc_nv_erg: offsite      :                    -0.23290018
calc_nv_erg: n*vc-11      :                 -1315.00772046
calc_nv_erg: n*vat        :                   -14.16612418
calc_nv_erg: offsit exc0  :                   -11.47762476
calc_nv_erg: offsit envxc0:                   -12.65320169
calc_nv_erg: n*excat      :                   -95.21268472
calc_nv_erg: n*vxcat      :                  -121.10262398
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.25712517
molpottogrid: EXC(at)            :                    95.21284118
molpottogrid: EXC                :                   -84.25696872
molpottogrid: n*VXC(n)           :                  -109.17204712
molpottogrid: n*VXC(at)          :                   121.10289208
molpottogrid: ENVXC              :                  -109.17177902
molpottogrid: Int(n*v)           :                    15.47303377
molpottogrid: Int(n*VCoulomb)    :                     0.00944404
molpottogrid: Int(Z*VCoulomb)    :                    -0.00837773
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.09 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.406753
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.415130
 
 CPU   : make potential: cpu time:           0.27 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2261579    -2.2215674    -1.3634740    -1.3420446    -1.3420446
    -1.3394187    -1.3386412    -1.3386412    -0.3484059    -0.2225019
    -0.1023994    -0.1023994    -0.0981550    -0.0959933    -0.0851940
    -0.0851940    -0.0724598    -0.0724598    -0.0189094    -0.0189094
     0.1688116     0.6085721     0.6085721     0.6692244     0.6692244
     0.8325548     0.8787900     0.9375653     0.9710728     0.9710728
     0.9876847     0.9876847     1.0413072     1.0413072     1.1912390
     1.1912390     1.1987619     2.0520005
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2261579,  ebmax=   2.1993310
 EFRANG: e1=  -0.1399887,  e2=  -0.1011632
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1269847    -0.1271763  -0.1267880   0.38826D-03     53.387589
    -0.1269828    -0.1269860  -0.1269821   0.38826D-05     53.398350
    -0.1269828    -0.1269828  -0.1269828   0.38826D-07     53.404794
    -0.1269828    -0.1269828  -0.1269828   0.38826D-09     53.404679
 BANDWT: Density of states at E_f:   N(E_f) =   53.404679 states/Ha
 TETWTS: Fermi energy: -0.126983; 24.000000 electrons
         Band energy:   -26.57377025, including Bloechl correction:-0.000152
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.38 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.04509    6.04839    0.36063    0.00195    1.90626    0.00157    0.18555    10.54944
N_gros Ti   1    2.00879    5.99045    0.69932   -0.00991    2.59878    0.03064    0.68193    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.04509    6.04839    0.36063    0.00195    1.90626    0.00157    0.18555    10.54944
N_gros Ti   2    2.00879    5.99045    0.69932   -0.00991    2.59878    0.03064    0.68193    12.00000   -0.00000


total net   electron number:                                                                  21.09888
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.76 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.52 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000208   11.00000208   22.00000415   22.00000000    0.00000415
  2  Ti   11.00000208   11.00000208   22.00000415   22.00000000    0.00000415
------------------------------------------------------------------------------
sum  :    22.00000415   22.00000415   44.00000831   44.00000000    0.00000831
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000083      0.0000000    22.0000042     22.0000042
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.55822325
EBand:    -1016.13199350
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6340704671        1723.03630509      -3346.41340684        -84.25696872

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

estack     :       -1707.84420350
estack     :       -1707.83352548
estack     :       -1707.63407047
eav  ,deav :       -1707.77059982            0.05579467

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

 
 CPU   : fplo step: cpu time:           3.93 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.94 sec
 
SCF: 
SCF: iteration  3  dimension  2  last deviation u=  0.27E-01
SCF:               interpolated  new deviation  u=  0.22E-01  step p= 0.342
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000146   11.00000146   22.00000293   22.00000000    0.00000293
  2  Ti   11.00000146   11.00000146   22.00000293   22.00000000    0.00000293
------------------------------------------------------------------------------
sum  :    22.00000293   22.00000293   44.00000586   44.00000000    0.00000586
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000059      0.0000000    22.0000029     22.0000029
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.30190380
calc_nv_erg: onsit exc0   :                   -83.80244610
calc_nv_erg: onsit envxc0 :                  -108.53998618
calc_nv_erg: onsit e0     :                 -1314.48293412
calc_nv_erg: offsite      :                    -0.24446103
calc_nv_erg: n*vc-11      :                 -1314.72739515
calc_nv_erg: n*vat        :                   -14.16834334
calc_nv_erg: offsit exc0  :                   -11.47415203
calc_nv_erg: offsit envxc0:                   -12.64644710
calc_nv_erg: n*excat      :                   -95.27659813
calc_nv_erg: n*vxcat      :                  -121.18643328
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.34769545
molpottogrid: EXC(at)            :                    95.27675847
molpottogrid: EXC                :                   -84.34753511
molpottogrid: n*VXC(n)           :                  -109.29033142
molpottogrid: n*VXC(at)          :                   121.18670694
molpottogrid: ENVXC              :                  -109.29005776
molpottogrid: Int(n*v)           :                    16.73207254
molpottogrid: Int(n*VCoulomb)    :                     0.00332008
molpottogrid: Int(Z*VCoulomb)    :                    -0.00172344
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2032.438840
erg_hart_0: Int(Z*VCoulomb) tot:         -2032.440564
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.57 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2041002    -2.1993230    -1.3438455    -1.3214823    -1.3214823
    -1.3187577    -1.3179395    -1.3179395    -0.3478668    -0.2166340
    -0.0947655    -0.0893109    -0.0893109    -0.0846381    -0.0711342
    -0.0711342    -0.0575736    -0.0575736    -0.0019092    -0.0019092
     0.1813296     0.6147576     0.6147576     0.6784629     0.6784629
     0.8439619     0.8849352     0.9466536     0.9825548     0.9825548
     0.9989239     0.9989239     1.0507162     1.0507162     1.2020943
     1.2020943     1.2028635     2.0608972
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2041002,  ebmax=   2.2102387
 EFRANG: e1=  -0.1307215,  e2=  -0.0893109
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1170509    -0.1170560  -0.1166419   0.41411D-03     50.302904
    -0.1170508    -0.1170519  -0.1170477   0.41411D-05     49.722258
    -0.1170508    -0.1170508  -0.1170508   0.41411D-07     49.719245
    -0.1170508    -0.1170508  -0.1170508   0.41411D-09     49.719351
 BANDWT: Density of states at E_f:   N(E_f) =   49.719351 states/Ha
 TETWTS: Fermi energy: -0.117051; 24.000000 electrons
         Band energy:   -26.18876404, including Bloechl correction:-0.000154
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03828    6.08254    0.39920    0.00163    1.81565    0.00315    0.19859    10.53904
N_gros Ti   1    2.00559    6.00433    0.73255   -0.00986    2.50775    0.04733    0.71230    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03828    6.08254    0.39920    0.00163    1.81565    0.00315    0.19859    10.53904
N_gros Ti   2    2.00559    6.00433    0.73255   -0.00986    2.50775    0.04733    0.71230    12.00000   -0.00000


total net   electron number:                                                                  21.07808
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.74 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.51 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000495   22.00000000    0.00000495
  2  Ti   11.00000248   11.00000248   22.00000495   22.00000000    0.00000495
------------------------------------------------------------------------------
sum  :    22.00000495   22.00000495   44.00000990   44.00000000    0.00000990
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.79 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -988.66999235
EBand:    -1014.85875640
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6327556785        1723.87941820      -3347.16463877        -84.34753511

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

estack     :       -1707.84420350
estack     :       -1707.83352548
estack     :       -1707.63407047
estack     :       -1707.63275568
eav  ,deav :       -1707.73613878            0.05139805

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

 
 CPU   : fplo step: cpu time:           3.89 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.90 sec
 
SCF: 
SCF: iteration  4  dimension  1  last deviation u=  0.15E-01
SCF:               interpolated  new deviation  u=  0.29E-02  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000242   11.00000242   22.00000485   22.00000000    0.00000485
  2  Ti   11.00000242   11.00000242   22.00000485   22.00000000    0.00000485
------------------------------------------------------------------------------
sum  :    22.00000485   22.00000485   44.00000969   44.00000000    0.00000969
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000097      0.0000000    22.0000048     22.0000048
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2740.89136600
calc_nv_erg: onsit exc0   :                   -83.70906900
calc_nv_erg: onsit envxc0 :                  -108.43587364
calc_nv_erg: onsit e0     :                 -1315.42593444
calc_nv_erg: offsite      :                    -0.33902693
calc_nv_erg: n*vc-11      :                 -1315.76496137
calc_nv_erg: n*vat        :                   -14.37181480
calc_nv_erg: offsit exc0  :                   -11.54417355
calc_nv_erg: offsit envxc0:                   -12.73374475
calc_nv_erg: n*excat      :                   -95.25324255
calc_nv_erg: n*vxcat      :                  -121.16961839
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.32377922
molpottogrid: EXC(at)            :                    95.25344601
molpottogrid: EXC                :                   -84.32357576
molpottogrid: n*VXC(n)           :                  -109.25542445
molpottogrid: n*VXC(at)          :                   121.16994668
molpottogrid: ENVXC              :                  -109.25509616
molpottogrid: Int(n*v)           :                    14.46697741
molpottogrid: Int(n*VCoulomb)    :                    -0.00561094
molpottogrid: Int(Z*VCoulomb)    :                     0.00858889
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.09 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.212162
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.203574
 
 CPU   : make potential: cpu time:           0.27 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.57 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.96 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2576350    -2.2529652    -1.3963756    -1.3741382    -1.3741382
    -1.3719310    -1.3706733    -1.3706733    -0.3881505    -0.2605768
    -0.1368621    -0.1368621    -0.1359377    -0.1332419    -0.1193900
    -0.1193900    -0.1063970    -0.1063970    -0.0519318    -0.0519318
     0.1342269     0.5727678     0.5727678     0.6349945     0.6349945
     0.7979295     0.8452089     0.9026719     0.9374826     0.9374826
     0.9557152     0.9557152     1.0084320     1.0084320     1.1592910
     1.1592910     1.1616683     2.0161554
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2576350,  ebmax=   2.1664100
 EFRANG: e1=  -0.1765509,  e2=  -0.1368621
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1631588    -0.1634536  -0.1630567   0.39689D-03     50.999100
    -0.1631578    -0.1631599  -0.1631559   0.39689D-05     51.318218
    -0.1631578    -0.1631578  -0.1631578   0.39689D-07     51.318558
    -0.1631578    -0.1631578  -0.1631578   0.39689D-09     51.318451
 BANDWT: Density of states at E_f:   N(E_f) =   51.318451 states/Ha
 TETWTS: Fermi energy: -0.163158; 24.000000 electrons
         Band energy:   -27.38760860, including Bloechl correction:-0.000154
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.38 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03884    6.06403    0.38475    0.00160    1.86594    0.00209    0.18870    10.54595
N_gros Ti   1    2.00588    5.99645    0.72072   -0.00937    2.55880    0.03701    0.69051    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03884    6.06403    0.38475    0.00160    1.86594    0.00209    0.18870    10.54595
N_gros Ti   2    2.00588    5.99645    0.72072   -0.00937    2.55880    0.03701    0.69051    12.00000   -0.00000


total net   electron number:                                                                  21.09190
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.75 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.55 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000233   11.00000233   22.00000465   22.00000000    0.00000465
  2  Ti   11.00000233   11.00000233   22.00000465   22.00000000    0.00000465
------------------------------------------------------------------------------
sum  :    22.00000465   22.00000465   44.00000930   44.00000000    0.00000930
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000093      0.0000000    22.0000047     22.0000047
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.84 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.74517693
EBand:    -1017.13278552
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6343037149        1723.66341787      -3346.97414582        -84.32357576

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

estack     :       -1707.84420350
estack     :       -1707.83352548
estack     :       -1707.63407047
estack     :       -1707.63275568
estack     :       -1707.63430371
eav  ,deav :       -1707.71577177            0.04497309

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

 
 CPU   : fplo step: cpu time:           3.95 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.95 sec
 
SCF: 
SCF: iteration  5  dimension  2  last deviation u=  0.72E-02
SCF:               interpolated  new deviation  u=  0.63E-02  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000228   11.00000228   22.00000455   22.00000000    0.00000455
  2  Ti   11.00000228   11.00000228   22.00000455   22.00000000    0.00000455
------------------------------------------------------------------------------
sum  :    22.00000455   22.00000455   44.00000910   44.00000000    0.00000910
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000091      0.0000000    22.0000046     22.0000046
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -2741.19923345
calc_nv_erg: onsit exc0   :                   -83.74723594
calc_nv_erg: onsit envxc0 :                  -108.48265969
calc_nv_erg: onsit e0     :                 -1315.14496058
calc_nv_erg: offsite      :                    -0.32098076
calc_nv_erg: n*vc-11      :                 -1315.46594134
calc_nv_erg: n*vat        :                   -14.32894015
calc_nv_erg: offsit exc0  :                   -11.52828830
calc_nv_erg: offsit envxc0:                   -12.71329785
calc_nv_erg: n*excat      :                   -95.27552424
calc_nv_erg: n*vxcat      :                  -121.19595754
 
 CPU   : calc_nv_erg: cpu time:           0.18 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35325444
molpottogrid: EXC(at)            :                    95.27571974
molpottogrid: EXC                :                   -84.35305895
molpottogrid: n*VXC(n)           :                  -109.29471552
molpottogrid: n*VXC(at)          :                   121.19627593
molpottogrid: ENVXC              :                  -109.29439713
molpottogrid: Int(n*v)           :                    15.29290874
molpottogrid: Int(n*VCoulomb)    :                    -0.00451085
molpottogrid: Int(Z*VCoulomb)    :                     0.00732423
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.751452
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.744127
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.35 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2401965    -2.2354537    -1.3797485    -1.3573186    -1.3573186
    -1.3548856    -1.3538003    -1.3538003    -0.3794508    -0.2495954
    -0.1268561    -0.1231707    -0.1231707    -0.1191333    -0.1052794
    -0.1052794    -0.0918787    -0.0918787    -0.0365886    -0.0365886
     0.1476998     0.5834613     0.5834613     0.6467413     0.6467413
     0.8108725     0.8554314     0.9146227     0.9502689     0.9502689
     0.9679581     0.9679581     1.0200869     1.0200869     1.1713962
     1.1713962     1.1714939     2.0280636
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2401965,  ebmax=   2.1787442
 EFRANG: e1=  -0.1641386,  e2=  -0.1231707
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1506106    -0.1506192  -0.1502095   0.40968D-03     50.612243
    -0.1506105    -0.1506110  -0.1506069   0.40968D-05     50.032742
    -0.1506105    -0.1506105  -0.1506104   0.40968D-07     50.028123
    -0.1506105    -0.1506105  -0.1506105   0.40968D-09     50.027957
 BANDWT: Density of states at E_f:   N(E_f) =   50.027957 states/Ha
 TETWTS: Fermi energy: -0.150610; 24.000000 electrons
         Band energy:   -27.02689816, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03685    6.07727    0.39927    0.00156    1.83009    0.00276    0.19445    10.54226
N_gros Ti   1    2.00495    6.00187    0.73290   -0.00943    2.52264    0.04371    0.70336    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03685    6.07727    0.39927    0.00156    1.83009    0.00276    0.19445    10.54226
N_gros Ti   2    2.00495    6.00187    0.73290   -0.00943    2.52264    0.04371    0.70336    12.00000   -0.00000


total net   electron number:                                                                  21.08452
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.74 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.53 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000247   11.00000247   22.00000495   22.00000000    0.00000495
  2  Ti   11.00000247   11.00000247   22.00000495   22.00000000    0.00000495
------------------------------------------------------------------------------
sum  :    22.00000495   22.00000495   44.00000990   44.00000000    0.00000990
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000049     22.0000049
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.81 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.27460697
EBand:    -1016.30150513
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6338786723        1723.93375974      -3347.21457946        -84.35305895

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

estack     :       -1707.83352548
estack     :       -1707.63407047
estack     :       -1707.63275568
estack     :       -1707.63430371
estack     :       -1707.63387867
eav  ,deav :       -1707.67370680            0.03573733

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

 
 CPU   : fplo step: cpu time:           3.90 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.90 sec
 
SCF: 
SCF: iteration  6  dimension  1  last deviation u=  0.17E-02
SCF:               interpolated  new deviation  u=  0.24E-03  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000242   11.00000242   22.00000484   22.00000000    0.00000484
  2  Ti   11.00000242   11.00000242   22.00000484   22.00000000    0.00000484
------------------------------------------------------------------------------
sum  :    22.00000484   22.00000484   44.00000968   44.00000000    0.00000968
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000097      0.0000000    22.0000048     22.0000048
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.19509160
calc_nv_erg: onsit exc0   :                   -83.74162863
calc_nv_erg: onsit envxc0 :                  -108.47715999
calc_nv_erg: onsit e0     :                 -1315.21702987
calc_nv_erg: offsite      :                    -0.33129665
calc_nv_erg: n*vc-11      :                 -1315.54832652
calc_nv_erg: n*vat        :                   -14.34910276
calc_nv_erg: offsit exc0  :                   -11.53495822
calc_nv_erg: offsit envxc0:                   -12.72147451
calc_nv_erg: n*excat      :                   -95.27658685
calc_nv_erg: n*vxcat      :                  -121.19863451
 
 CPU   : calc_nv_erg: cpu time:           0.18 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35599298
molpottogrid: EXC(at)            :                    95.27678665
molpottogrid: EXC                :                   -84.35579318
molpottogrid: n*VXC(n)           :                  -109.29790836
molpottogrid: n*VXC(at)          :                   121.19895839
molpottogrid: ENVXC              :                  -109.29758448
molpottogrid: Int(n*v)           :                    15.13889069
molpottogrid: Int(n*VCoulomb)    :                    -0.00555154
molpottogrid: Int(Z*VCoulomb)    :                     0.00847707
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.682531
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.674054
 
 CPU   : make potential: cpu time:           0.27 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.04 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.57 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442002    -2.2394580    -1.3837458    -1.3613396    -1.3613396
    -1.3588889    -1.3578216    -1.3578216    -0.3833024    -0.2535354
    -0.1307281    -0.1271077    -0.1271077    -0.1231022    -0.1092344
    -0.1092344    -0.0958006    -0.0958006    -0.0405140    -0.0405140
     0.1438174     0.5797212     0.5797212     0.6430141     0.6430141
     0.8070476     0.8519058     0.9108748     0.9465342     0.9465342
     0.9643335     0.9643335     1.0164635     1.0164635     1.1677759
     1.1678351     1.1678351     2.0242170
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442002,  ebmax=   2.1750972
 EFRANG: e1=  -0.1680558,  e2=  -0.1271077
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1545429    -0.1549524  -0.1545429   0.40948D-03     49.387555
    -0.1545429    -0.1545470  -0.1545429   0.40948D-05     49.978723
    -0.1545429    -0.1545430  -0.1545429   0.40948D-07     49.984680
    -0.1545429    -0.1545429  -0.1545429   0.40948D-09     49.983985
 BANDWT: Density of states at E_f:   N(E_f) =   49.983985 states/Ha
 TETWTS: Fermi energy: -0.154543; 24.000000 electrons
         Band energy:   -27.12236886, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07731    0.39973    0.00155    1.83037    0.00275    0.19421    10.54247
N_gros Ti   1    2.00481    6.00186    0.73331   -0.00939    2.52294    0.04362    0.70285    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07731    0.39973    0.00155    1.83037    0.00275    0.19421    10.54247
N_gros Ti   2    2.00481    6.00186    0.73331   -0.00939    2.52294    0.04362    0.70285    12.00000   -0.00000


total net   electron number:                                                                  21.08494
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.75 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.53 sec
 
 
 CPU   : Overlap density: cpu time:           0.26 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33310759
EBand:    -1016.45547644
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6338982855        1723.94982723      -3347.22793233        -84.35579318

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

estack     :       -1707.63407047
estack     :       -1707.63275568
estack     :       -1707.63430371
estack     :       -1707.63387867
estack     :       -1707.63389829
eav  ,deav :       -1707.63378136            0.00023930

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

 
 CPU   : fplo step: cpu time:           3.91 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.91 sec
 
SCF: 
SCF: iteration  7  dimension  2  last deviation u=  0.14E-03
SCF:               interpolated  new deviation  u=  0.14E-03  step p= 0.213
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000243   11.00000243   22.00000487   22.00000000    0.00000487
  2  Ti   11.00000243   11.00000243   22.00000487   22.00000000    0.00000487
------------------------------------------------------------------------------
sum  :    22.00000487   22.00000487   44.00000973   44.00000000    0.00000973
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000097      0.0000000    22.0000049     22.0000049
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.19295831
calc_nv_erg: onsit exc0   :                   -83.74160024
calc_nv_erg: onsit envxc0 :                  -108.47711401
calc_nv_erg: onsit e0     :                 -1315.21615030
calc_nv_erg: offsite      :                    -0.33140177
calc_nv_erg: n*vc-11      :                 -1315.54755207
calc_nv_erg: n*vat        :                   -14.34927883
calc_nv_erg: offsit exc0  :                   -11.53500035
calc_nv_erg: offsit envxc0:                   -12.72152115
calc_nv_erg: n*excat      :                   -95.27660059
calc_nv_erg: n*vxcat      :                  -121.19863517
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35600087
molpottogrid: EXC(at)            :                    95.27680038
molpottogrid: EXC                :                   -84.35580109
molpottogrid: n*VXC(n)           :                  -109.29792170
molpottogrid: n*VXC(at)          :                   121.19895902
molpottogrid: ENVXC              :                  -109.29759784
molpottogrid: Int(n*v)           :                    15.13844136
molpottogrid: Int(n*VCoulomb)    :                    -0.00556536
molpottogrid: Int(Z*VCoulomb)    :                     0.00847186
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.681333
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.672861
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.35 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442009    -2.2394586    -1.3837428    -1.3613453    -1.3613453
    -1.3588847    -1.3578271    -1.3578271    -0.3833264    -0.2535532
    -0.1307488    -0.1271217    -0.1271217    -0.1231085    -0.1092476
    -0.1092476    -0.0958058    -0.0958058    -0.0405175    -0.0405175
     0.1438074     0.5797039     0.5797039     0.6429965     0.6429965
     0.8070369     0.8518883     0.9108634     0.9465245     0.9465245
     0.9643158     0.9643158     1.0164451     1.0164451     1.1677497
     1.1678219     1.1678219     2.0241949
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442009,  ebmax=   2.1750809
 EFRANG: e1=  -0.1680686,  e2=  -0.1271217
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1545560    -0.1545561  -0.1541466   0.40947D-03     50.584729
    -0.1545560    -0.1545561  -0.1545520   0.40947D-05     49.982761
    -0.1545560    -0.1545561  -0.1545560   0.40947D-07     49.976807
    -0.1545560    -0.1545560  -0.1545560   0.40947D-09     49.977431
 BANDWT: Density of states at E_f:   N(E_f) =   49.977431 states/Ha
 TETWTS: Fermi energy: -0.154556; 24.000000 electrons
         Band energy:   -27.12254207, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.38 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07735    0.39977    0.00155    1.83027    0.00276    0.19422    10.54246
N_gros Ti   1    2.00480    6.00187    0.73335   -0.00939    2.52284    0.04364    0.70289    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07735    0.39977    0.00155    1.83027    0.00276    0.19422    10.54246
N_gros Ti   2    2.00480    6.00187    0.73335   -0.00939    2.52284    0.04364    0.70289    12.00000   -0.00000


total net   electron number:                                                                  21.08493
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.75 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.53 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.81 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33337359
EBand:    -1016.45591566
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6338998134        1723.94788012      -3347.22597885        -84.35580109

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

estack     :       -1707.63275568
estack     :       -1707.63430371
estack     :       -1707.63387867
estack     :       -1707.63389829
estack     :       -1707.63389981
eav  ,deav :       -1707.63374723            0.00023291

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

 
 CPU   : fplo step: cpu time:           3.91 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.91 sec
 
SCF: 
SCF: iteration  8  dimension  3  last deviation u=  0.10E-03
SCF:               interpolated  new deviation  u=  0.48E-04  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000247   11.00000247   22.00000494   22.00000000    0.00000494
  2  Ti   11.00000247   11.00000247   22.00000494   22.00000000    0.00000494
------------------------------------------------------------------------------
sum  :    22.00000494   22.00000494   44.00000989   44.00000000    0.00000989
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000049     22.0000049
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.18454850
calc_nv_erg: onsit exc0   :                   -83.74137763
calc_nv_erg: onsit envxc0 :                  -108.47678327
calc_nv_erg: onsit e0     :                 -1315.21388886
calc_nv_erg: offsite      :                    -0.33166707
calc_nv_erg: n*vc-11      :                 -1315.54555594
calc_nv_erg: n*vat        :                   -14.34975076
calc_nv_erg: offsit exc0  :                   -11.53511642
calc_nv_erg: offsit envxc0:                   -12.72165340
calc_nv_erg: n*excat      :                   -95.27649405
calc_nv_erg: n*vxcat      :                  -121.19843667
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35580462
molpottogrid: EXC(at)            :                    95.27669375
molpottogrid: EXC                :                   -84.35560492
molpottogrid: n*VXC(n)           :                  -109.29767662
molpottogrid: n*VXC(at)          :                   121.19876043
molpottogrid: ENVXC              :                  -109.29735286
molpottogrid: Int(n*v)           :                    15.13466065
molpottogrid: Int(n*VCoulomb)    :                    -0.00560538
molpottogrid: Int(Z*VCoulomb)    :                     0.00845228
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.675536
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.667083
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.98 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442411    -2.2394987    -1.3837711    -1.3613944    -1.3613944
    -1.3589120    -1.3578763    -1.3578763    -0.3833900    -0.2536096
    -0.1308058    -0.1271793    -0.1271793    -0.1231493    -0.1093046
    -0.1093046    -0.0958457    -0.0958457    -0.0405567    -0.0405567
     0.1437590     0.5796474     0.5796474     0.6429344     0.6429344
     0.8069874     0.8518287     0.9108144     0.9464778     0.9464778
     0.9642497     0.9642497     1.0163793     1.0163793     1.1676711
     1.1677658     1.1677658     2.0241205
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442411,  ebmax=   2.1750163
 EFRANG: e1=  -0.1681185,  e2=  -0.1271793
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1546071    -0.1546086  -0.1541992   0.40939D-03     50.565838
    -0.1546071    -0.1546086  -0.1546045   0.40939D-05     49.964757
    -0.1546071    -0.1546071  -0.1546070   0.40939D-07     49.963225
    -0.1546071    -0.1546071  -0.1546071   0.40939D-09     49.962446
 BANDWT: Density of states at E_f:   N(E_f) =   49.962446 states/Ha
 TETWTS: Fermi energy: -0.154607; 24.000000 electrons
         Band energy:   -27.12365747, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07737    0.39981    0.00155    1.83016    0.00276    0.19424    10.54245
N_gros Ti   1    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07737    0.39981    0.00155    1.83016    0.00276    0.19424    10.54245
N_gros Ti   2    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000


total net   electron number:                                                                  21.08490
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.77 sec
 
 
 CPU   : Net density: cpu time:           0.02 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.53 sec
 
 
 CPU   : Overlap density: cpu time:           0.26 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.81 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33603503
EBand:    -1016.45969250
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6339033846        1723.93994611      -3347.21824458        -84.35560492

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

estack     :       -1707.63430371
estack     :       -1707.63387867
estack     :       -1707.63389829
estack     :       -1707.63389981
estack     :       -1707.63390338
eav  ,deav :       -1707.63397677            0.00007321

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

 
 CPU   : fplo step: cpu time:           3.94 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.95 sec
 
SCF: 
SCF: iteration  9  dimension  4  last deviation u=  0.17E-04
SCF:               interpolated  new deviation  u=  0.87E-05  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.00 sec
 
calc_nv_erg: onsit env    :                 -2741.18302835
calc_nv_erg: onsit exc0   :                   -83.74130621
calc_nv_erg: onsit envxc0 :                  -108.47669035
calc_nv_erg: onsit e0     :                 -1315.21387696
calc_nv_erg: offsite      :                    -0.33175131
calc_nv_erg: n*vc-11      :                 -1315.54562827
calc_nv_erg: n*vat        :                   -14.34991027
calc_nv_erg: offsit exc0  :                   -11.53516355
calc_nv_erg: offsit envxc0:                   -12.72170990
calc_nv_erg: n*excat      :                   -95.27646975
calc_nv_erg: n*vxcat      :                  -121.19840024
 
 CPU   : calc_nv_erg: cpu time:           0.18 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35576741
molpottogrid: EXC(at)            :                    95.27666947
molpottogrid: EXC                :                   -84.35556769
molpottogrid: n*VXC(n)           :                  -109.29762836
molpottogrid: n*VXC(at)          :                   121.19872401
molpottogrid: ENVXC              :                  -109.29730460
molpottogrid: Int(n*v)           :                    15.13317452
molpottogrid: Int(n*VCoulomb)    :                    -0.00561991
molpottogrid: Int(Z*VCoulomb)    :                     0.00845790
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.674130
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.665672
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.04 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.35 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442684    -2.2395260    -1.3837988    -1.3614215    -1.3614215
    -1.3589398    -1.3579034    -1.3579034    -0.3834165    -0.2536365
    -0.1308326    -0.1272059    -0.1272059    -0.1231765    -0.1093312
    -0.1093312    -0.0958724    -0.0958724    -0.0405836    -0.0405836
     0.1437320     0.5796213     0.5796213     0.6429080     0.6429080
     0.8069603     0.8518019     0.9107869     0.9464512     0.9464512
     0.9642233     0.9642233     1.0163525     1.0163525     1.1676424
     1.1677389     1.1677389     2.0240922
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442684,  ebmax=   2.1749883
 EFRANG: e1=  -0.1681452,  e2=  -0.1272059
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1546338    -0.1546352  -0.1542258   0.40939D-03     50.566222
    -0.1546338    -0.1546352  -0.1546311   0.40939D-05     49.965119
    -0.1546338    -0.1546338  -0.1546338   0.40939D-07     49.963094
    -0.1546338    -0.1546338  -0.1546338   0.40939D-09     49.963415
 BANDWT: Density of states at E_f:   N(E_f) =   49.963415 states/Ha
 TETWTS: Fermi energy: -0.154634; 24.000000 electrons
         Band energy:   -27.12430847, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.38 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07737    0.39981    0.00155    1.83017    0.00276    0.19424    10.54245
N_gros Ti   1    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07737    0.39981    0.00155    1.83017    0.00276    0.19424    10.54245
N_gros Ti   2    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000


total net   electron number:                                                                  21.08491
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.76 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.53 sec
 
 
 CPU   : Overlap density: cpu time:           0.26 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.81 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33687127
EBand:    -1016.46117974
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6339038157        1723.93858435      -3347.21692047        -84.35556769

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

estack     :       -1707.63387867
estack     :       -1707.63389829
estack     :       -1707.63389981
estack     :       -1707.63390338
estack     :       -1707.63390382
eav  ,deav :       -1707.63389679            0.00000416

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

 
 CPU   : fplo step: cpu time:           3.93 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.93 sec
 
SCF: 
SCF: iteration 10  dimension  1  last deviation u=  0.36E-05
SCF:               interpolated  new deviation  u=  0.42E-06  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.18281117
calc_nv_erg: onsit exc0   :                   -83.74129840
calc_nv_erg: onsit envxc0 :                  -108.47667927
calc_nv_erg: onsit e0     :                 -1315.21384280
calc_nv_erg: offsite      :                    -0.33175978
calc_nv_erg: n*vc-11      :                 -1315.54560259
calc_nv_erg: n*vat        :                   -14.34992562
calc_nv_erg: offsit exc0  :                   -11.53516776
calc_nv_erg: offsit envxc0:                   -12.72171480
calc_nv_erg: n*excat      :                   -95.27646616
calc_nv_erg: n*vxcat      :                  -121.19839407
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35576111
molpottogrid: EXC(at)            :                    95.27666587
molpottogrid: EXC                :                   -84.35556140
molpottogrid: n*VXC(n)           :                  -109.29762043
molpottogrid: n*VXC(at)          :                   121.19871784
molpottogrid: ENVXC              :                  -109.29729667
molpottogrid: Int(n*v)           :                    15.13302405
molpottogrid: Int(n*VCoulomb)    :                    -0.00562388
molpottogrid: Int(Z*VCoulomb)    :                     0.00846059
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.673959
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.665498
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.35 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442707    -2.2395283    -1.3838023    -1.3614233    -1.3614233
    -1.3589433    -1.3579051    -1.3579051    -0.3834189    -0.2536389
    -0.1308355    -0.1272075    -0.1272075    -0.1231795    -0.1093328
    -0.1093328    -0.0958752    -0.0958752    -0.0405863    -0.0405863
     0.1437294     0.5796189     0.5796189     0.6429059     0.6429059
     0.8069574     0.8517989     0.9107834     0.9464483     0.9464483
     0.9642215     0.9642215     1.0163504     1.0163504     1.1676398
     1.1677361     1.1677361     2.0240901
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442707,  ebmax=   2.1749855
 EFRANG: e1=  -0.1681476,  e2=  -0.1272075
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1546362    -0.1546374  -0.1542280   0.40940D-03     50.567615
    -0.1546362    -0.1546374  -0.1546333   0.40940D-05     49.966445
    -0.1546362    -0.1546362  -0.1546362   0.40940D-07     49.963803
    -0.1546362    -0.1546362  -0.1546362   0.40940D-09     49.963937
 BANDWT: Density of states at E_f:   N(E_f) =   49.963937 states/Ha
 TETWTS: Fermi energy: -0.154636; 24.000000 electrons
         Band energy:   -27.12436432, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07737    0.39981    0.00155    1.83016    0.00276    0.19424    10.54245
N_gros Ti   1    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07737    0.39981    0.00155    1.83016    0.00276    0.19424    10.54245
N_gros Ti   2    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000


total net   electron number:                                                                  21.08491
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.75 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.51 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.79 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33696595
EBand:    -1016.46133028
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6339038423        1723.93838246      -3347.21672490        -84.35556140

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

estack     :       -1707.63389829
estack     :       -1707.63389981
estack     :       -1707.63390338
estack     :       -1707.63390382
estack     :       -1707.63390384
eav  ,deav :       -1707.63390183            0.00000104

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

 
 CPU   : fplo step: cpu time:           3.90 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.90 sec
 
SCF: 
SCF: iteration 11  dimension  2  last deviation u=  0.25E-06
SCF:               interpolated  new deviation  u=  0.25E-06  step p= 0.220
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.18281215
calc_nv_erg: onsit exc0   :                   -83.74129834
calc_nv_erg: onsit envxc0 :                  -108.47667919
calc_nv_erg: onsit e0     :                 -1315.21384406
calc_nv_erg: offsite      :                    -0.33175991
calc_nv_erg: n*vc-11      :                 -1315.54560397
calc_nv_erg: n*vat        :                   -14.34992585
calc_nv_erg: offsit exc0  :                   -11.53516783
calc_nv_erg: offsit envxc0:                   -12.72171489
calc_nv_erg: n*excat      :                   -95.27646617
calc_nv_erg: n*vxcat      :                  -121.19839408
 
 CPU   : calc_nv_erg: cpu time:           0.18 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35576111
molpottogrid: EXC(at)            :                    95.27666588
molpottogrid: EXC                :                   -84.35556140
molpottogrid: n*VXC(n)           :                  -109.29762043
molpottogrid: n*VXC(at)          :                   121.19871785
molpottogrid: ENVXC              :                  -109.29729667
molpottogrid: Int(n*v)           :                    15.13302215
molpottogrid: Int(n*VCoulomb)    :                    -0.00562406
molpottogrid: Int(Z*VCoulomb)    :                     0.00846075
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.08 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.673959
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.665498
 
 CPU   : make potential: cpu time:           0.27 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.98 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442707    -2.2395283    -1.3838024    -1.3614233    -1.3614233
    -1.3589434    -1.3579052    -1.3579052    -0.3834190    -0.2536390
    -0.1308355    -0.1272075    -0.1272075    -0.1231796    -0.1093328
    -0.1093328    -0.0958752    -0.0958752    -0.0405864    -0.0405864
     0.1437293     0.5796188     0.5796188     0.6429059     0.6429059
     0.8069574     0.8517988     0.9107833     0.9464483     0.9464483
     0.9642214     0.9642214     1.0163503     1.0163503     1.1676397
     1.1677361     1.1677361     2.0240901
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442707,  ebmax=   2.1749854
 EFRANG: e1=  -0.1681477,  e2=  -0.1272075
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1546363    -0.1546374  -0.1542280   0.40940D-03     50.567617
    -0.1546363    -0.1546374  -0.1546333   0.40940D-05     49.966447
    -0.1546363    -0.1546363  -0.1546362   0.40940D-07     49.963814
    -0.1546363    -0.1546363  -0.1546363   0.40940D-09     49.963985
 BANDWT: Density of states at E_f:   N(E_f) =   49.963985 states/Ha
 TETWTS: Fermi energy: -0.154636; 24.000000 electrons
         Band energy:   -27.12436555, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07737    0.39981    0.00155    1.83016    0.00276    0.19424    10.54245
N_gros Ti   1    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07737    0.39981    0.00155    1.83016    0.00276    0.19424    10.54245
N_gros Ti   2    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000


total net   electron number:                                                                  21.08491
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.73 sec
 
 
 CPU   : Net density: cpu time:           0.02 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.52 sec
 
 
 CPU   : Overlap density: cpu time:           0.26 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33696663
EBand:    -1016.46133218
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6339038417        1723.93838368      -3347.21672612        -84.35556140

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

estack     :       -1707.63389981
estack     :       -1707.63390338
estack     :       -1707.63390382
estack     :       -1707.63390384
estack     :       -1707.63390384
eav  ,deav :       -1707.63390294            0.00000070

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

 
 CPU   : fplo step: cpu time:           3.90 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.90 sec
 
SCF: 
SCF: iteration 12  dimension  1  last deviation u=  0.19E-06
SCF:               interpolated  new deviation  u=  0.27E-07  step p= 0.400
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.18281403
calc_nv_erg: onsit exc0   :                   -83.74129810
calc_nv_erg: onsit envxc0 :                  -108.47667886
calc_nv_erg: onsit e0     :                 -1315.21384782
calc_nv_erg: offsite      :                    -0.33176042
calc_nv_erg: n*vc-11      :                 -1315.54560824
calc_nv_erg: n*vat        :                   -14.34992676
calc_nv_erg: offsit exc0  :                   -11.53516811
calc_nv_erg: offsit envxc0:                   -12.72171523
calc_nv_erg: n*excat      :                   -95.27646621
calc_nv_erg: n*vxcat      :                  -121.19839409
 
 CPU   : calc_nv_erg: cpu time:           0.16 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35576110
molpottogrid: EXC(at)            :                    95.27666592
molpottogrid: EXC                :                   -84.35556139
molpottogrid: n*VXC(n)           :                  -109.29762043
molpottogrid: n*VXC(at)          :                   121.19871785
molpottogrid: ENVXC              :                  -109.29729667
molpottogrid: Int(n*v)           :                    15.13301519
molpottogrid: Int(n*VCoulomb)    :                    -0.00562466
molpottogrid: Int(Z*VCoulomb)    :                     0.00846133
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.09 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.673957
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.665496
 
 CPU   : make potential: cpu time:           0.26 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.58 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.97 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442709    -2.2395285    -1.3838026    -1.3614235    -1.3614235
    -1.3589436    -1.3579054    -1.3579054    -0.3834192    -0.2536392
    -0.1308357    -0.1272077    -0.1272077    -0.1231798    -0.1093330
    -0.1093330    -0.0958754    -0.0958754    -0.0405866    -0.0405866
     0.1437292     0.5796186     0.5796186     0.6429057     0.6429057
     0.8069572     0.8517986     0.9107831     0.9464481     0.9464481
     0.9642213     0.9642213     1.0163501     1.0163501     1.1676395
     1.1677359     1.1677359     2.0240900
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442709,  ebmax=   2.1749853
 EFRANG: e1=  -0.1681479,  e2=  -0.1272077
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1546365    -0.1546376  -0.1542282   0.40940D-03     50.567626
    -0.1546365    -0.1546376  -0.1546335   0.40940D-05     49.966455
    -0.1546365    -0.1546365  -0.1546364   0.40940D-07     49.963815
    -0.1546365    -0.1546365  -0.1546365   0.40940D-09     49.963915
 BANDWT: Density of states at E_f:   N(E_f) =   49.963915 states/Ha
 TETWTS: Fermi energy: -0.154636; 24.000000 electrons
         Band energy:   -27.12436988, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07737    0.39981    0.00155    1.83017    0.00276    0.19424    10.54245
N_gros Ti   1    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07737    0.39981    0.00155    1.83017    0.00276    0.19424    10.54245
N_gros Ti   2    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000


total net   electron number:                                                                  21.08491
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.74 sec
 
 
 CPU   : Net density: cpu time:           0.01 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.53 sec
 
 
 CPU   : Overlap density: cpu time:           0.26 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33696925
EBand:    -1016.46133913
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6339038405        1723.93838647      -3347.21672892        -84.35556139

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

estack     :       -1707.63390338
estack     :       -1707.63390382
estack     :       -1707.63390384
estack     :       -1707.63390384
estack     :       -1707.63390384
eav  ,deav :       -1707.63390374            0.00000008

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

 
 CPU   : fplo step: cpu time:           3.91 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.92 sec
 
SCF: 
SCF: iteration 13  dimension  2  last deviation u=  0.14E-07
SCF:               interpolated  new deviation  u=  0.14E-07  step p= 0.227
SCF: 

------------------------------------------------------------------------
Writing =.dens ...!
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Coulomb-potential: cpu time:           0.01 sec
 
calc_nv_erg: onsit env    :                 -2741.18281379
calc_nv_erg: onsit exc0   :                   -83.74129809
calc_nv_erg: onsit envxc0 :                  -108.47667884
calc_nv_erg: onsit e0     :                 -1315.21384778
calc_nv_erg: offsite      :                    -0.33176043
calc_nv_erg: n*vc-11      :                 -1315.54560821
calc_nv_erg: n*vat        :                   -14.34992678
calc_nv_erg: offsit exc0  :                   -11.53516811
calc_nv_erg: offsit envxc0:                   -12.72171523
calc_nv_erg: n*excat      :                   -95.27646620
calc_nv_erg: n*vxcat      :                  -121.19839408
 
 CPU   : calc_nv_erg: cpu time:           0.17 sec
 


============================== START molpottogrid============================== 
molpottogrid: EXC(n)             :                   -84.35576109
molpottogrid: EXC(at)            :                    95.27666591
molpottogrid: EXC                :                   -84.35556138
molpottogrid: n*VXC(n)           :                  -109.29762042
molpottogrid: n*VXC(at)          :                   121.19871784
molpottogrid: ENVXC              :                  -109.29729666
molpottogrid: Int(n*v)           :                    15.13301503
molpottogrid: Int(n*VCoulomb)    :                    -0.00562466
molpottogrid: Int(Z*VCoulomb)    :                     0.00846133
 
 CPU   : MOLPOTpot -> grid: cpu time:           0.09 sec
 
============================== END   molpottogrid============================== 


erg_hart_0:secnd term  onsite  :         -2031.673957
erg_hart_0: Int(Z*VCoulomb) tot:         -2031.665496
 
 CPU   : make potential: cpu time:           0.27 sec
 


============================== START loi_int============================== 
Allocated p_gdiff(   109,    48,     2,     2) =    0.08371 MByte
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOICore one-center integrals: cpu time:           0.03 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center integrals: cpu time:           0.57 sec
 
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
real site    1
real site    2
 
 CPU   : LOIThree-center vc-integrals: cpu time:           0.36 sec
 
============================== END   loi_int============================== 


 
 CPU   : LO integrals: cpu time:           0.96 sec
 
 
 CPU   : Total core transformation of S/Hcv: cpu time:           0.00 sec
 
DIAGONALIZATION:   0.13% done
 
K-vector     1 :     0.0000    0.0000    0.0000
Band energies at spin   1
    -2.2442709    -2.2395285    -1.3838026    -1.3614235    -1.3614235
    -1.3589436    -1.3579054    -1.3579054    -0.3834192    -0.2536392
    -0.1308357    -0.1272077    -0.1272077    -0.1231798    -0.1093330
    -0.1093330    -0.0958754    -0.0958754    -0.0405866    -0.0405866
     0.1437292     0.5796186     0.5796186     0.6429057     0.6429057
     0.8069572     0.8517986     0.9107831     0.9464481     0.9464481
     0.9642213     0.9642213     1.0163501     1.0163501     1.1676395
     1.1677359     1.1677359     2.0240900
DIAGONALIZATION:   9.96% done
DIAGONALIZATION:  19.92% done
DIAGONALIZATION:  29.89% done
DIAGONALIZATION:  39.85% done
DIAGONALIZATION:  49.81% done
DIAGONALIZATION:  59.77% done
DIAGONALIZATION:  69.74% done
DIAGONALIZATION:  79.70% done
DIAGONALIZATION:  89.66% done
DIAGONALIZATION:  99.62% done
DIAGONALIZATION: 100.00% done
 EFRANG: ebmin=  -2.2442709,  ebmax=   2.1749853
 EFRANG: e1=  -0.1681479,  e2=  -0.1272077
 BANDWT: ---- Tetrahedron Integration ---- 
              Estimating Fermi energy ...
      Estimate             Window            Tolerance     N(E_f)
     ------------------------------------------------------------------
    -0.1546365    -0.1546376  -0.1542282   0.40940D-03     50.567625
    -0.1546365    -0.1546376  -0.1546335   0.40940D-05     49.966454
    -0.1546365    -0.1546365  -0.1546364   0.40940D-07     49.963811
    -0.1546365    -0.1546365  -0.1546365   0.40940D-09     49.964150
 BANDWT: Density of states at E_f:   N(E_f) =   49.964150 states/Ha
 TETWTS: Fermi energy: -0.154636; 24.000000 electrons
         Band energy:   -27.12436993, including Bloechl correction:-0.000155
 BANDWT: spin:  1
 BANDWT: highest fully occupied band :    10
 BANDWT: lowest fully unoccupied band:    15
 BANDWT: WARNING: Gap information is insecure! Check DOS.
 BANDWT: total     gap :    0.00000 eV
 
 CPU   : det_bandweights: cpu time:           0.39 sec
 
 
 CPU   : Total KS-DOS: cpu time:           0.00 sec
 
------------------------------------------------------------------------
                              Population Analysis 
                           (valence electron numbers) 


       El Site                                                                                  SUM       Excess electrons
                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   1    2.03655    6.07737    0.39981    0.00155    1.83017    0.00276    0.19424    10.54245
N_gros Ti   1    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000

                    3s         3p         4s         5s         3d         4d         4p    
N_net  Ti   2    2.03655    6.07737    0.39981    0.00155    1.83017    0.00276    0.19424    10.54245
N_gros Ti   2    2.00481    6.00188    0.73338   -0.00939    2.52274    0.04365    0.70293    12.00000   -0.00000


total net   electron number:                                                                  21.08491
total gross electron number:                                                                  24.00000   -0.00000


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

 
 CPU   : Kohn-Sham equation: cpu time:           1.73 sec
 
 
 CPU   : Net density: cpu time:           0.02 sec
 
 
 CPU   : Occupation numbers: cpu time:           0.51 sec
 
 
 CPU   : Overlap density: cpu time:           0.27 sec
 
------------------------------------------------------------------------------
                                Density Analysis
site elem. Spin up       Spin down    Sum           Nuclear        Excess
           (electrons)   (electrons)  (electrons)   (protons)      electrons
------------------------------------------------------------------------------
  1  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
  2  Ti   11.00000248   11.00000248   22.00000496   22.00000000    0.00000496
------------------------------------------------------------------------------
sum  :    22.00000496   22.00000496   44.00000992   44.00000000    0.00000992
------------------------------------------------------------------------------
 
------------------------------------------------------------------------
==========                      CHARGE                        ==========
------------------------------------------------------------------------
  nu. charge    el. charge    mag. moment     spin up       spin down
       44.00    44.0000099      0.0000000    22.0000050     22.0000050
 
-------------------------------------------------
|  ATOM   |  SITE  |  MAG.MOMENT  |  NU.CHARGE  |
-------------------------------------------------
|   Ti    |   1    |  0.0000000   |     22.00   |
|   Ti    |   2    |  0.0000000   |     22.00   |
-------------------------------------------------
(Scalar)Relativistic and no finite nucleus: no r=0 densities.
 
 CPU   : Density calculation: cpu time:           0.80 sec
 
 
------------------------------------------------------------------------
==========                   TOTAL ENERGY                     ==========
------------------------------------------------------------------------
Ecore:     -989.33696936
EBand:    -1016.46133930
T*S:          0.00000000
            total energy         kinetic energy    potential energy    ex.-corr. energy
EE:       -1707.6339038406        1723.93838624      -3347.21672870        -84.35556138

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

estack     :       -1707.63390382
estack     :       -1707.63390384
estack     :       -1707.63390384
estack     :       -1707.63390384
estack     :       -1707.63390384
eav  ,deav :       -1707.63390384            0.00000000

Total energy converged!


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

 
 CPU   : fplo step: cpu time:           3.89 sec
 

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : fplo cycle: cpu time:           3.89 sec
 
SCF: 
SCF: iteration 14  dimension  2  last deviation u=  0.11E-07 CONVERGED

------------------------------------------------------------------------
Writing =.dens ...!
 
 CPU   : total fplo calculation: cpu time:          54.84 sec
 
TERMINATION: Finished : SCF calculation
