 READING UNITCELL INFORMATION
                       Number of elements = 2
                  Lattice constant (Bohr) = 6.1416
              Lattice constant (Angstrom) = 3.24999

                        TOTAL ATOM NUMBER = 2

 DIRECT COORDINATES
 atom                  x                  y                  z     mag
   Zn     0.000000000000     0.000000000000     0.000000000000  1.0000
    O     0.333329999999     0.666670000001     0.500000000000  1.0000

 ATOMIC VELOCITIES
 atom                 vx                 vy                 vz
   Zn                  0                  0                  0
    O                  0                  0                  0

                     Cell volume (Bohr^3) = 320.983
                        Cell 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

 #ENERGY SOLVER# ksdft_lcao

 SETUP K-POINTS
                                    nspin = 2
                   Input type of k points = Monkhorst-Pack(Gamma)
                                   nkstot = 2
           Number of irreducible k-points = 2

 K-POINTS REDUCTION ACCORDING TO SYMMETRY
     IBZ    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT  ibz2bz
       1  0.00000000  0.00000000  0.00000000  0.5000       0
       2  0.50000000  0.00000000  0.00000000  0.5000       1

                               nkstot now = 2
 K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.5000
       2  0.50000000  0.00000000  0.00000000  0.5000


       Number of k-points 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  0.5000
       2  0.50000000  0.28868360  0.00000000  0.5000
       3  0.00000000  0.00000000  0.00000000  0.5000
       4  0.50000000  0.28868360  0.00000000  0.5000


 K-POINTS DIRECT COORDINATES
 KPOINTS    DIRECT_X    DIRECT_Y    DIRECT_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.5000
       2  0.50000000  0.00000000  0.00000000  0.5000
       3  0.00000000  0.00000000  0.00000000  0.5000
       4  0.50000000  0.00000000  0.00000000  0.5000

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         1  #ELEC ITER#         1
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1
       Absolute magnetism (Bohr mag/cell) = 1.12149
              Electron number for spin up = 9.5
            Electron number for spin down = 8.5
 Electron density deviation 0.125277
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.2770827085      -1935.7790196528     
  E_Harris       -143.4665603429      -1951.9626931241     
  E_Fermi        -0.0403816764        -0.5494208938        
  E_gap(k)       0.0210767116         0.2867633735         
 ----------------------------------------------------------


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         1  #ELEC ITER#         2
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1.47102
       Absolute magnetism (Bohr mag/cell) = 1.73431
              Electron number for spin up = 9.73551
            Electron number for spin down = 8.26449
 Electron density deviation 0.0831681
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.3304483127      -1936.5050959474     
  E_Harris       -143.3480046582      -1950.3496602818     
  E_Fermi        0.1727758798         2.3507364425         
  E_gap(k)       0.0829435366         1.1285047105         
 ----------------------------------------------------------


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         1  #ELEC ITER#         3
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1.12003
       Absolute magnetism (Bohr mag/cell) = 1.31163
              Electron number for spin up = 9.56002
            Electron number for spin down = 8.43998
 Electron density deviation 0.0509266
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.3384608538      -1936.6141121617     
  E_Harris       -142.9615903984      -1945.0922245608     
  E_Fermi        0.1548551093         2.1069118503         
  E_gap(k)       0.0983427230         1.3380213902         
 ----------------------------------------------------------


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         1  #ELEC ITER#         4
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1.53777
       Absolute magnetism (Bohr mag/cell) = 1.6108
              Electron number for spin up = 9.76889
            Electron number for spin down = 8.23111
 Electron density deviation 0.0330854
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.3352576013      -1936.5705296758     
  E_KS(sigma->0) -142.3323774224      -1936.5313428317     
  E_Harris       -142.7863078681      -1942.7073833888     
  E_band         -6.1860559614        -84.1656092218       
  E_one_elec     -82.8067447602       -1126.6435615698     
  E_Hartree      52.7505694558        717.7083173431       
  E_xc           -22.3915899098       -304.6532100528      
  E_Ewald        -89.8817320294       -1222.9037017083     
  E_entropy(-TS) -0.0057603578        -0.0783736881        
  E_descf        0.0000000000         0.0000000000         
  E_localpp      -63.0117129308       -857.3183365997      
  E_exx          0.0000000000         0.0000000000         
  E_Fermi        0.1563671777         2.1274845966         
  E_gap(k)       0.0088059230         0.1198107291         
 ----------------------------------------------------------

 #SCF IS CONVERGED#
 #TOTAL ENERGY# -1936.5705297 eV
 Write eigenvalues and occupations to file: OUT.ABACUS/eig_occ.txt

 #TOTAL-FORCE (eV/Angstrom)#
 -------------------------------------------------------------------------
     Atoms              Force_x              Force_y              Force_z 
 -------------------------------------------------------------------------
       Zn1        -1.2994798821        -0.7502719805         0.0000000000 
        O1         1.2994798821         0.7502719805         0.0000000000 
 -------------------------------------------------------------------------
 DIRECT COORDINATES
 atom                  x                  y                  z     mag
   Zn     0.992383886577     0.996191795094     1.000000000000  1.0000
    O     0.340946113423     0.670478204907     0.500000000000  1.0000

 ATOMIC VELOCITIES
 atom                 vx                 vy                 vz
   Zn                  0                  0                  0
    O                  0                  0                  0

 ================================================================
 RELAX STEP: 2
 ================================================================
 NEW-OLD atomic charge density approx. for the potential !

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         2  #ELEC ITER#         1
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1
       Absolute magnetism (Bohr mag/cell) = 1.22086
              Electron number for spin up = 9.5
            Electron number for spin down = 8.5
 Electron density deviation 0.059569
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.2850208668      -1935.8870238374     
  E_Harris       -142.0296340730      -1932.4123082471     
  E_Fermi        0.0811057930         1.1035009262         
  E_gap(k)       0.0049642264         0.0675417656         
 ----------------------------------------------------------


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         2  #ELEC ITER#         2
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1.58366
       Absolute magnetism (Bohr mag/cell) = 1.79488
              Electron number for spin up = 9.79183
            Electron number for spin down = 8.20817
 Electron density deviation 0.0753194
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.3289737580      -1936.4850336018     
  E_Harris       -142.6117578899      -1940.3325090994     
  E_Fermi        0.1443002225         1.9633052486         
  E_gap(k)       0.0030396611         0.0413567116         
 ----------------------------------------------------------


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         2  #ELEC ITER#         3
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = 1.72786
       Absolute magnetism (Bohr mag/cell) = 1.80974
              Electron number for spin up = 9.86393
            Electron number for spin down = 8.13607
 Electron density deviation 0.0255995
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -142.3181389505      -1936.3376184830     
  E_KS(sigma->0) -142.3160566944      -1936.3092879352     
  E_Harris       -142.1804183322      -1934.4638333420     
  E_band         -6.5047886054        -88.5021893191       
  E_one_elec     -83.0970862127       -1130.5938596904     
  E_Hartree      53.0543074453        721.8408847003       
  E_xc           -22.3904168680       -304.6372499998      
  E_Ewald        -89.8807788029       -1222.8907323974     
  E_entropy(-TS) -0.0041645122        -0.0566610957        
  E_descf        0.0000000000         0.0000000000         
  E_localpp      -63.1799315004       -859.6070676546      
  E_exx          0.0000000000         0.0000000000         
  E_Fermi        0.1490975189         2.0285758150         
  E_gap(k)       0.0166283571         0.2262404048         
 ----------------------------------------------------------

 #SCF IS CONVERGED#
 #TOTAL ENERGY# -1936.3376185 eV
 Write eigenvalues and occupations to file: OUT.ABACUS/eig_occ.txt

 #TOTAL-FORCE (eV/Angstrom)#
 -------------------------------------------------------------------------
     Atoms              Force_x              Force_y              Force_z 
 -------------------------------------------------------------------------
       Zn1        -1.6814741322        -0.9708025265         0.0000000000 
        O1         1.6814741322         0.9708025265         0.0000000000 
 -------------------------------------------------------------------------

 --------------------------------------------
 !FINAL_ETOT_IS -1936.337618483019 eV
 --------------------------------------------
