NBANDS = 24
 READING UNITCELL INFORMATION
                                    ntype = 2
                  lattice constant (Bohr) = 6.1416
              lattice constant (Angstrom) = 3.24999

                        TOTAL ATOM NUMBER = 2
DIRECT COORDINATES
    atom                   x                   y                   z     mag                  vx                  vy                  vz
taud_Zn1            0.0000000000        0.0000000000        0.0000000000  0.0000        0.0000000000        0.0000000000        0.0000000000
taud_O1            0.3333300000        0.6666700000        0.5000000000  0.0000        0.0000000000        0.0000000000        0.0000000000



                          Volume (Bohr^3) = 320.983
                             Volume (A^3) = 47.5648

 Lattice vectors: (Cartesian coordinate: in unit of a_0)
                   +1                  +0                  +0
                 -0.5              +0.866                  +0
                   +0                  +0                +1.6
 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
                   +1           +0.577367                  -0
                   -0            +1.15473                  -0
                   +0                  -0              +0.625
 The esolver type has been set to : ksdft_lcao

 SETUP K-POINTS
                                    nspin = 1
                   Input type of k points = Monkhorst-Pack(Gamma)
                                   nkstot = 3
                       right hand lattice = 1
(for reciprocal lattice: )
                             BRAVAIS TYPE = 11
                     BRAVAIS LATTICE NAME = 11. Orthorhombic C (base-centered)
                                    ibrav = 11
                       right hand lattice = 1
(for k-lattice: )
                             BRAVAIS TYPE = 12
                     BRAVAIS LATTICE NAME = 12. Monoclinic P (simple)
                                    ibrav = 12
                       right hand lattice = 1
                        ROTATION MATRICES = 8
                               nkstot_ibz = 2
K-POINTS REDUCTION ACCORDING TO SYMMETRY
     IBZ    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT  ibz2bz
       1  0.00000000  0.00000000  0.00000000  0.3333       0
       2  0.33333333  0.00000000  0.00000000  0.6667       1

                               nkstot now = 2
K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.3333
       2  0.33333333  0.00000000  0.00000000  0.6667


           k-point number in this process = 2
       minimum distributed K point number = 2

K-POINTS CARTESIAN COORDINATES
 KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.6667
       2  0.33333333  0.19245574  0.00000000  1.3333


K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.6667
       2  0.33333333  0.00000000  0.00000000  1.3333

 DONE : INIT K-POINTS Time : 0.175334 (SEC)

 LCAO ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------

 Density error is 0.116736119788
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.1079725377      -1933.4781577397     
 E_Harris       -143.5030834324      -1952.4596152498     
 E_Fermi        -0.0839876907        -1.1427111550        
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------

 Density error is 0.109138222131
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3154389289      -1936.3008828043     
 E_Harris       -143.8122525428      -1956.6660767972     
 E_Fermi        0.1798485039         2.4469644292         
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------

 Density error is 0.0699576059847
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3463092814      -1936.7208954978     
 E_Harris       -142.9090540038      -1944.3774302413     
 E_Fermi        0.0604391077         0.8223162464         
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
 Energy (eV) & Occupations  for spin=1 K-point=1
      1       -14.1855       0.666667
      2       -5.40800       0.666667
      3       -5.35442       0.666667
      4       -5.35098       0.666667
      5       -5.16667       0.666667
      6       -5.13296       0.666667
      7       -2.53068       0.666667
      8      -0.450756       0.666667
      9        1.25776      0.0262682
     10        1.27497      0.0201777
     11        6.70135        0.00000
     12        11.8000        0.00000
     13        14.8582        0.00000
     14        14.8935        0.00000
     15        23.1672        0.00000
     16        23.1756        0.00000
     17        25.6709        0.00000
     18        27.0330        0.00000
     19        31.0530        0.00000
     20        31.0704        0.00000
     21        36.3368        0.00000
     22        36.3404        0.00000
     23        45.4171        0.00000
     24        45.4249        0.00000
 Energy (eV) & Occupations  for spin=1 K-point=2
      1       -13.9469        1.33333
      2       -5.45027        1.33333
      3       -5.29277        1.33333
      4       -5.20247        1.33333
      5       -5.18723        1.33333
      6       -5.15617        1.33333
      7       -1.06442        1.33333
      8       0.249999        1.33333
      9       0.623862        1.32772
     10        1.01520       0.625831
     11        6.53028        0.00000
     12        7.87336        0.00000
     13        11.9322        0.00000
     14        14.2512        0.00000
     15        17.0724        0.00000
     16        18.3473        0.00000
     17        23.5221        0.00000
     18        27.6028        0.00000
     19        29.9496        0.00000
     20        33.0442        0.00000
     21        34.1542        0.00000
     22        34.4176        0.00000
     23        46.5051        0.00000
     24        48.5929        0.00000

 Density error is 0.0750606787978
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.2614224469      -1935.5659508624     
 E_KS(sigma->0) -142.2579788666      -1935.5190985488     
 E_Harris       -142.8938709499      -1944.1708541959     
 E_band         -6.0463316667        -82.2645626649       
 E_one_elec     -82.7951856427       -1126.4862917089     
 E_Hartree      53.2371174712        724.3281427039       
 E_xc           -22.3749457121       -304.4267541254      
 E_Ewald        -89.8817320293       -1222.9037017083     
 E_entropy(-TS) -0.0068871606        -0.0937046273        
 E_descf        -0.4397893733        -5.9836413965        
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.0738009554         1.0041135109         
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------

 Density error is 0.0745845715339
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.2386028344      -1935.2554741064     
 E_KS(sigma->0) -142.2353299761      -1935.2109445858     
 E_Harris       -142.9041261418      -1944.3103832391     
 E_band         -6.1936955078        -84.2695505825       
 E_one_elec     -82.6362478781       -1124.3238324822     
 E_Hartree      52.8462564148        719.0102052107       
 E_xc           -22.3898719929       -304.6298365935      
 E_Ewald        -89.8817320293       -1222.9037017083     
 E_entropy(-TS) -0.0065457165        -0.0890590413        
 E_descf        -0.1704616325        -2.3192494919        
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        -0.0124380091        -0.1692277961        
----------------------------------------------------------

 !! convergence has not been achieved @_@

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 1
 1/2 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (893 pws)
       1       -15.5135       0.666667
       2       -4.89219       0.666667
       3       -4.81916       0.666667
       4       -4.81485       0.666667
       5       -4.64692       0.666667
       6       -4.63262       0.666667
       7       -2.19547       0.666667
       8       -1.24988       0.666667
       9      -0.220439       0.425770
      10      -0.142710       0.284736
      11        6.51116        0.00000
      12        11.3767        0.00000
      13        15.2976        0.00000
      14        15.3258        0.00000
      15        23.5074        0.00000
      16        23.5115        0.00000
      17        25.4888        0.00000
      18        27.0509        0.00000
      19        31.2293        0.00000
      20        31.2429        0.00000
      21        35.4387        0.00000
      22        35.4738        0.00000
      23        44.3435        0.00000
      24        44.3518        0.00000

 2/2 kpoint (Cartesian) = 0.33333 0.19246 0.0000 (885 pws)
       1       -15.3000        1.33333
       2       -4.92301        1.33333
       3       -4.78276        1.33333
       4       -4.69716        1.33333
       5       -4.65638        1.33333
       6       -4.64658        1.33333
       7       -1.61044        1.33333
       8      -0.684688        1.33310
       9      -0.432982        1.28827
      10       0.272787     0.00146112
      11        6.87354        0.00000
      12        7.89763        0.00000
      13        12.3328        0.00000
      14        13.6686        0.00000
      15        17.1208        0.00000
      16        18.6712        0.00000
      17        22.9805        0.00000
      18        27.7747        0.00000
      19        29.1320        0.00000
      20        32.7679        0.00000
      21        34.1113        0.00000
      22        34.7323        0.00000
      23        45.8107        0.00000
      24        47.8444        0.00000



 --------------------------------------------
 !FINAL_ETOT_IS -1935.255474106441 eV
 --------------------------------------------
