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  1.0000        0.0000000000        0.0000000000        0.0000000000
taud_O1            0.3333300000        0.6666700000        0.5000000000  1.0000        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 = 2
                   Input type of k points = Monkhorst-Pack(Gamma)
                                   nkstot = 3
                               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
                             nks(nspin=2) = 4
                          nkstot(nspin=2) = 4

K-POINTS CARTESIAN COORDINATES
 KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.3333
       2  0.33333333  0.19245574  0.00000000  0.6667
       3  0.00000000  0.00000000  0.00000000  0.3333
       4  0.33333333  0.19245574  0.00000000  0.6667


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
       3  0.00000000  0.00000000  0.00000000  0.3333
       4  0.33333333  0.00000000  0.00000000  0.6667

 DONE : INIT K-POINTS Time : 0.158631 (SEC)

 LCAO ALGORITHM --------------- ION=   1  ELEC=   1--------------------------------
          total magnetism (Bohr mag/cell) = 0.666667
       absolute magnetism (Bohr mag/cell) = 0.859038
                        nelec for spin up = 9.33333
                      nelec for spin down = 8.66667

 Density error is 0.148375838039
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.1187686707      -1933.6250466660     
 E_Harris       -143.4705730938      -1952.0172894008     
 E_Fermi        -0.0353855376        -0.4814449377        
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   2--------------------------------
          total magnetism (Bohr mag/cell) = 1.07915
       absolute magnetism (Bohr mag/cell) = 1.12107
                        nelec for spin up = 9.53958
                      nelec for spin down = 8.46042

 Density error is 0.124524909173
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3211355503      -1936.3783893140     
 E_Harris       -143.6941669355      -1955.0594396866     
 E_Fermi        0.1465181279         1.9934813994         
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   3--------------------------------
          total magnetism (Bohr mag/cell) = 1.99248
       absolute magnetism (Bohr mag/cell) = 1.99742
                        nelec for spin up = 9.99624
                      nelec for spin down = 8.00376

 Density error is 0.0706868918851
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3807869186      -1937.1899878166     
 E_Harris       -142.7640217764      -1942.4041655545     
 E_Fermi        0.0369440819         0.5026500219         
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   4--------------------------------
 Energy (eV) & Occupations  for spin=1 K-point=1
      1       -15.5220       0.333333
      2       -5.15869       0.333333
      3       -5.09633       0.333333
      4       -5.09579       0.333333
      5       -4.91098       0.333333
      6       -4.88255       0.333333
      7       -2.41462       0.333333
      8       -1.17166       0.333333
      9      -0.444834       0.333333
     10     -0.0995765       0.333331
     11        6.45991        0.00000
     12        11.4422        0.00000
     13        15.0234        0.00000
     14        15.0596        0.00000
     15        23.2513        0.00000
     16        23.2764        0.00000
     17        25.4767        0.00000
     18        26.9713        0.00000
     19        31.1215        0.00000
     20        31.1309        0.00000
     21        35.3447        0.00000
     22        35.5400        0.00000
     23        44.3560        0.00000
     24        44.3653        0.00000
 Energy (eV) & Occupations  for spin=1 K-point=2
      1       -15.3130       0.666667
      2       -5.19707       0.666667
      3       -5.04322       0.666667
      4       -4.95407       0.666667
      5       -4.92694       0.666667
      6       -4.90614       0.666667
      7       -1.60476       0.666667
      8      -0.647511       0.666667
      9      -0.597491       0.666667
     10      0.0977501       0.665705
     11        6.63089        0.00000
     12        7.81903        0.00000
     13        12.0662        0.00000
     14        13.7495        0.00000
     15        17.0352        0.00000
     16        18.4561        0.00000
     17        23.0144        0.00000
     18        27.6550        0.00000
     19        29.0735        0.00000
     20        32.7571        0.00000
     21        34.0272        0.00000
     22        34.4864        0.00000
     23        45.8436        0.00000
     24        47.8824        0.00000
 Energy (eV) & Occupations  for spin=2 K-point=3
      1       -13.9098       0.333333
      2       -5.28447       0.333333
      3       -5.23229       0.333333
      4       -5.23152       0.333333
      5       -5.04766       0.333333
      6       -5.02138       0.333333
      7       -2.41296       0.333333
      8      -0.465692       0.333333
      9        1.52893    6.64394e-13
     10        1.91854        0.00000
     11        6.73202        0.00000
     12        11.8411        0.00000
     13        14.9947        0.00000
     14        15.0247        0.00000
     15        23.2999        0.00000
     16        23.3150        0.00000
     17        25.6846        0.00000
     18        27.1076        0.00000
     19        31.1088        0.00000
     20        31.1333        0.00000
     21        36.4707        0.00000
     22        36.7183        0.00000
     23        45.7329        0.00000
     24        45.7353        0.00000
 Energy (eV) & Occupations  for spin=2 K-point=4
      1       -13.6624       0.666667
      2       -5.32995       0.666667
      3       -5.17483       0.666667
      4       -5.08486       0.666667
      5       -5.06576       0.666667
      6       -5.04464       0.666667
      7      -0.935533       0.666667
      8       0.232424       0.653097
      9       0.818953      0.0145341
     10        1.65447    1.92439e-15
     11        6.66257        0.00000
     12        7.91394        0.00000
     13        12.0744        0.00000
     14        14.3168        0.00000
     15        17.1145        0.00000
     16        18.4599        0.00000
     17        23.6133        0.00000
     18        27.6693        0.00000
     19        30.2686        0.00000
     20        33.0577        0.00000
     21        34.2411        0.00000
     22        34.5673        0.00000
     23        46.5926        0.00000
     24        48.6064        0.00000
          total magnetism (Bohr mag/cell) = 1.99807
       absolute magnetism (Bohr mag/cell) = 2.00454
                        nelec for spin up = 9.99904
                      nelec for spin down = 8.00096

 Density error is 0.0656436757814
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3712279182      -1937.0599309441     
 E_KS(sigma->0) -142.3708533084      -1937.0548341158     
 E_Harris       -142.7308078006      -1941.9522662316     
 E_band         -6.2153589294        -84.5642965550       
 E_one_elec     -82.9844461107       -1129.0613124793     
 E_Hartree      53.1237310038        722.7854406707       
 E_xc           -22.4953290567       -306.0646535560      
 E_Ewald        -89.8817320293       -1222.9037017083     
 E_entropy(-TS) -0.0007492197        -0.0101936567        
 E_descf        -0.1327025056        -1.8055102146        
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.0387889151         0.5277502650         
----------------------------------------------------------


 LCAO ALGORITHM --------------- ION=   1  ELEC=   5--------------------------------
          total magnetism (Bohr mag/cell) = 1.99993
       absolute magnetism (Bohr mag/cell) = 2.03979
                        nelec for spin up = 9.99997
                      nelec for spin down = 8.00003

 Density error is 0.0248102508790
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3828162660      -1937.2175985049     
 E_KS(sigma->0) -142.3828138132      -1937.2175651321     
 E_Harris       -142.3278409962      -1936.4696215860     
 E_band         -6.4176731232        -87.3169223772       
 E_one_elec     -83.1842752559       -1131.7801274806     
 E_Hartree      53.1444543678        723.0673965037       
 E_xc           -22.4612584429       -305.6010990741      
 E_Ewald        -89.8817320293       -1222.9037017083     
 E_entropy(-TS) -0.0000049057        -0.0000667456        
 E_descf        0.0000000000         0.0000000000         
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.0397561785         0.5409105583         
----------------------------------------------------------


 charge density convergence is achieved
 final etot is -1937.2175985 eV
 EFERMI = 0.54091055829 eV

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 2
SPIN UP : 
 1/2 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (893 pws)
       1       -17.3578       0.333333
       2       -4.81961       0.333333
       3       -4.73286       0.333333
       4       -4.72898       0.333333
       5       -4.55927       0.333333
       6       -4.54757       0.333333
       7       -2.39449       0.333333
       8       -2.32744       0.333333
       9       -2.25455       0.333333
      10       -2.23106       0.333333
      11        6.19588        0.00000
      12        10.9105        0.00000
      13        15.2835        0.00000
      14        15.3348        0.00000
      15        23.4019        0.00000
      16        23.4194        0.00000
      17        25.2091        0.00000
      18        26.8842        0.00000
      19        31.1933        0.00000
      20        31.2197        0.00000
      21        34.2734        0.00000
      22        34.3051        0.00000
      23        42.9212        0.00000
      24        42.9350        0.00000

 2/2 kpoint (Cartesian) = 0.33333 0.19246 0.0000 (885 pws)
       1       -17.1796       0.666667
       2       -4.84064       0.666667
       3       -4.70446       0.666667
       4       -4.62781       0.666667
       5       -4.57157       0.666667
       6       -4.55825       0.666667
       7       -3.28584       0.666667
       8       -2.56381       0.666667
       9       -1.80637       0.666667
      10     -0.0190494       0.666632
      11        6.80206        0.00000
      12        7.76382        0.00000
      13        12.3030        0.00000
      14        12.9847        0.00000
      15        16.9929        0.00000
      16        18.6240        0.00000
      17        22.2820        0.00000
      18        27.7369        0.00000
      19        28.0657        0.00000
      20        32.3697        0.00000
      21        33.8334        0.00000
      22        34.6594        0.00000
      23        44.8974        0.00000
      24        46.3639        0.00000

SPIN DOWN : 
 1/2 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (893 pws)
       1       -14.0445       0.333333
       2       -4.79338       0.333333
       3       -4.73524       0.333333
       4       -4.72894       0.333333
       5       -4.55673       0.333333
       6       -4.55287       0.333333
       7       -2.01856       0.333333
       8      -0.690145       0.333333
       9        1.71782    5.55112e-17
      10        1.71906    5.55112e-17
      11        6.79442        0.00000
      12        11.7239        0.00000
      13        15.4745        0.00000
      14        15.4804        0.00000
      15        23.7304        0.00000
      16        23.7520        0.00000
      17        25.6891        0.00000
      18        27.2645        0.00000
      19        31.3363        0.00000
      20        31.3391        0.00000
      21        36.5216        0.00000
      22        36.5324        0.00000
      23        45.5784        0.00000
      24        45.5799        0.00000

 2/2 kpoint (Cartesian) = 0.33333 0.19246 0.0000 (885 pws)
       1       -13.7943       0.666667
       2       -4.83973       0.666667
       3       -4.69011       0.666667
       4       -4.60271       0.666667
       5       -4.57650       0.666667
       6       -4.56292       0.666667
       7      -0.679818       0.666667
       8     -0.0349660       0.666645
       9        1.08344    5.67566e-05
      10        1.45183    9.16874e-11
      11        7.10261        0.00000
      12        8.05898        0.00000
      13        12.5265        0.00000
      14        14.2714        0.00000
      15        17.2717        0.00000
      16        18.8507        0.00000
      17        23.5800        0.00000
      18        27.8847        0.00000
      19        30.1119        0.00000
      20        33.0443        0.00000
      21        34.4305        0.00000
      22        34.9634        0.00000
      23        46.4765        0.00000
      24        48.4894        0.00000

 correction force for each atom along direction 1 is 0.00411709
 correction force for each atom along direction 2 is 0.00237660
 correction force for each atom along direction 3 is -1.26516e-14
------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                       Zn1         0.1954664241         0.1128694317         0.0000000000 
                        O1        -0.1954664241        -0.1128694317         0.0000000000 
------------------------------------------------------------------------------------------


 -------------------------------------------
 STEP OF ION RELAXATION : 2
 -------------------------------------------
 NEW-OLD atomic charge density approx. for the potential !

 LCAO ALGORITHM --------------- ION=   2  ELEC=   1--------------------------------
          total magnetism (Bohr mag/cell) = 1.98397
       absolute magnetism (Bohr mag/cell) = 2.01565
                        nelec for spin up = 9.99199
                      nelec for spin down = 8.00801

 Density error is 0.0228305178505
----------------------------------------------------------
     Energy           Rydberg                 eV          
----------------------------------------------------------
 E_KohnSham     -142.3657663672      -1936.9856227301     
 E_KS(sigma->0) -142.3655346066      -1936.9824694665     
 E_Harris       -142.4529533528      -1938.1718625268     
 E_band         -6.3921548433        -86.9697283672       
 E_one_elec     -83.1041185049       -1130.6895389336     
 E_Hartree      53.1961932590        723.7713402320       
 E_xc           -22.5756668328       -307.1577050760      
 E_Ewald        -89.8817107675       -1222.9034124254     
 E_entropy(-TS) -0.0004635210        -0.0063065271        
 E_descf        0.0000000000         0.0000000000         
 E_exx          0.0000000000         0.0000000000         
 E_Fermi        0.0342773968         0.4663679095         
----------------------------------------------------------


 charge density convergence is achieved
 final etot is -1936.9856227 eV
 EFERMI = 0.46636790945 eV

 STATE ENERGY(eV) AND OCCUPATIONS    NSPIN == 2
SPIN UP : 
 1/2 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (893 pws)
       1       -17.7025       0.333333
       2       -4.59882       0.333333
       3       -4.48702       0.333333
       4       -4.48147       0.333333
       5       -4.33746       0.333333
       6       -4.33126       0.333333
       7       -2.96724       0.333333
       8       -2.55522       0.333333
       9       -2.43500       0.333333
      10       -2.06949       0.333333
      11        6.19551        0.00000
      12        10.7575        0.00000
      13        15.5015        0.00000
      14        15.5549        0.00000
      15        23.5757        0.00000
      16        23.5948        0.00000
      17        25.1721        0.00000
      18        26.8978        0.00000
      19        31.2662        0.00000
      20        31.2667        0.00000
      21        33.9239        0.00000
      22        34.1543        0.00000
      23        42.5429        0.00000
      24        42.5431        0.00000

 2/2 kpoint (Cartesian) = 0.33333 0.19246 0.0000 (885 pws)
       1       -17.5271       0.666667
       2       -4.60169       0.666667
       3       -4.48965       0.666667
       4       -4.42403       0.666667
       5       -4.35548       0.666667
       6       -4.31050       0.666667
       7       -3.48370       0.666667
       8       -3.13075       0.666667
       9       -1.99545       0.666667
      10       0.140729       0.658654
      11        6.98624        0.00000
      12        7.79735        0.00000
      13        12.5109        0.00000
      14        12.8264        0.00000
      15        17.0254        0.00000
      16        18.7928        0.00000
      17        22.1240        0.00000
      18        27.7362        0.00000
      19        27.7983        0.00000
      20        32.2838        0.00000
      21        33.8717        0.00000
      22        34.8442        0.00000
      23        44.6873        0.00000
      24        45.9661        0.00000

SPIN DOWN : 
 1/2 kpoint (Cartesian) = 0.0000 0.0000 0.0000 (893 pws)
       1       -14.6585       0.333333
       2       -4.52650       0.333333
       3       -4.44075       0.333333
       4       -4.43523       0.333333
       5       -4.29202       0.333333
       6       -4.28421       0.333333
       7       -1.78718       0.333333
       8      -0.947410       0.333333
       9       0.870330    0.000853653
      10        1.06811    5.08182e-06
      11        6.79068        0.00000
      12        11.5147        0.00000
      13        15.7693        0.00000
      14        15.7810        0.00000
      15        23.9664        0.00000
      16        24.0061        0.00000
      17        25.6603        0.00000
      18        27.3078        0.00000
      19        31.4681        0.00000
      20        31.4747        0.00000
      21        35.9897        0.00000
      22        36.1264        0.00000
      23        44.9479        0.00000
      24        44.9594        0.00000

 2/2 kpoint (Cartesian) = 0.33333 0.19246 0.0000 (885 pws)
       1       -14.4180       0.666667
       2       -4.55358       0.666667
       3       -4.42144       0.666667
       4       -4.34051       0.666667
       5       -4.31573       0.666667
       6       -4.26983       0.666667
       7      -0.959860       0.666667
       8      -0.337689       0.666667
       9       0.813142     0.00542077
      10       0.869628     0.00173321
      11        7.33824        0.00000
      12        8.13795        0.00000
      13        12.8109        0.00000
      14        13.9302        0.00000
      15        17.3526        0.00000
      16        19.0843        0.00000
      17        23.2854        0.00000
      18        28.0244        0.00000
      19        29.7367        0.00000
      20        32.9427        0.00000
      21        34.4375        0.00000
      22        35.1991        0.00000
      23        46.1806        0.00000
      24        48.1360        0.00000

 correction force for each atom along direction 1 is -0.00291807
 correction force for each atom along direction 2 is -0.00168508
 correction force for each atom along direction 3 is -1.81361e-12
------------------------------------------------------------------------------------------
 TOTAL-FORCE (eV/Angstrom)                                                                
------------------------------------------------------------------------------------------
                       Zn1        -0.2709519327        -0.1564259419         0.0000000000 
                        O1         0.2709519327         0.1564259419         0.0000000000 
------------------------------------------------------------------------------------------



 --------------------------------------------
 !FINAL_ETOT_IS -1936.985622730090 eV
 --------------------------------------------
