 READING UNITCELL INFORMATION
                       Number of elements = 3
                  Lattice constant (Bohr) = 7.884
              Lattice constant (Angstrom) = 4.17203

                        TOTAL ATOM NUMBER = 4

 DIRECT COORDINATES
 atom                  x                  y                  z     mag
  Ni1     0.000000000000     0.000000000000     0.000000000000  2.0000
  Ni2     0.500000000000     0.500000000000     0.500000000000 -2.0000
    O     0.250000000000     0.250000000000     0.250000000000  0.0000
    O     0.750000000000     0.750000000000     0.750000000000  0.0000

 ATOMIC VELOCITIES
 atom                 vx                 vy                 vz
  Ni1                  0                  0                  0
  Ni2                  0                  0                  0
    O                  0                  0                  0
    O                  0                  0                  0

                     Cell volume (Bohr^3) = 245.025
                        Cell volume (A^3) = 36.3089

 Lattice vectors: (Cartesian coordinate: in unit of a_0)
                   +1                +0.5                +0.5
                 +0.5                  +1                +0.5
                 +0.5                +0.5                  +1
 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
                 +1.5                -0.5                -0.5
                 -0.5                +1.5                -0.5
                 -0.5                -0.5                +1.5

 #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  0.75000000 -0.25000000 -0.25000000  0.5000
       3  0.00000000  0.00000000  0.00000000  0.5000
       4  0.75000000 -0.25000000 -0.25000000  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

 ================================================================
 RELAX STEP: 1 (CELL_CHANGE# 1 IONS_CHANGE# 1)
 ================================================================

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         1  #ELEC ITER#         1
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 Electron density deviation 0.095868
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -680.0824614910      -9252.9965861430     
  E_Harris       -681.2945326460      -9269.4876602324     
  E_Fermi        1.1216473600         15.2607952433        
  E_gap(k)       0.0497750855         0.6772247815         
 ----------------------------------------------------------


 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         1  #ELEC ITER#         2
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

          Total magnetism (Bohr mag/cell) = 0.00000000
       Absolute magnetism (Bohr mag/cell) = 2.80151196
              Electron number for spin up = 24.00000000
            Electron number for spin down = 24.00000000
 Electron density deviation 0.044770
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -679.9255100509      -9250.8611522481     
  E_KS(sigma->0) -679.9255100509      -9250.8611522481     
  E_Harris       -676.7523312621      -9207.6878399479     
  E_band         -48.6414989983       -661.8015456379      
  E_one_elec     -311.2597632447      -4234.9063382588     
  E_Hartree      181.7820867842       2473.2721745958      
  E_xc           -74.7512281470       -1017.0426352976     
  E_Ewald        -478.4202561664      -6509.2415224829     
  E_entropy(-TS) -0.0000000000        -0.0000000000        
  E_descf        0.0000000000         0.0000000000         
  E_localpp      -401.8063652052      -5466.8560594599     
  E_plusU        2.7236507231         37.0571691954        
  E_exx          0.0000000000         0.0000000000         
  E_Fermi        1.1111466448         15.1179256829        
  E_gap(k)       0.1931559722         2.6280218248         
 ----------------------------------------------------------

 #SCF IS CONVERGED#
 #TOTAL ENERGY# -9250.86115224814 eV
 Write eigenvalues and occupations to file: OUT.NiO/eig_occ.txt
-------------------------------------------------
 Total Magnetism (uB)                            
-------------------------------------------------
                       Ni11         1.2715948597 
                       Ni21        -1.2715948597 
                         O1         0.0000000000 
                         O2         0.0000000000 
-------------------------------------------------


 #TOTAL-FORCE (eV/Angstrom)#
 -------------------------------------------------------------------------
     Atoms              Force_x              Force_y              Force_z 
 -------------------------------------------------------------------------
      Ni11         0.0000000000         0.0000000000         0.0000000000 
      Ni21         0.0000000000         0.0000000000         0.0000000000 
        O1         0.0000000000         0.0000000000         0.0000000000 
        O2         0.0000000000         0.0000000000         0.0000000000 
 -------------------------------------------------------------------------

 #TOTAL-STRESS (kbar)#
 ----------------------------------------------------------------
              Stress_x             Stress_y             Stress_z 
 ----------------------------------------------------------------
         28.0257165781       -25.0814687477       -25.0814687477 
        -25.0814687477       -57.2309475134        52.8147857580 
        -25.0814687477        52.8147857580       -57.2309475134 
 ----------------------------------------------------------------
 #TOTAL-PRESSURE# (EXCLUDE KINETIC PART OF IONS): -28.812059 kbar

 Largest force is 0.000000 eV/Angstrom while threshold is 0.025711 eV/Angstrom
 Largest stress is 57.230948 kbar while threshold is 0.500000 kbar

 Relaxation is not converged yet!
 DIRECT COORDINATES
 atom                  x                  y                  z     mag
  Ni1     0.000000000000     1.000000000000     1.000000000000  2.0000
  Ni2     0.500000000000     0.500000000000     0.500000000000 -2.0000
    O     0.250000000000     0.250000000000     0.250000000000  0.0000
    O     0.750000000000     0.750000000000     0.750000000000  0.0000

 ATOMIC VELOCITIES
 atom                 vx                 vy                 vz
  Ni1     0.000000000000     0.000000000000     0.000000000000
  Ni2     0.000000000000     0.000000000000     0.000000000000
    O     0.000000000000     0.000000000000     0.000000000000
    O     0.000000000000     0.000000000000     0.000000000000

                     Cell volume (Bohr^3) = 238.947741
                        Cell volume (A^3) = 35.408360

 Lattice vectors: (Cartesian coordinate: in unit of a_0)
            +1.000834           +0.492269           +0.492269
            +0.493312           +0.987716           +0.503303
            +0.493312           +0.503303           +0.987716
 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
            +1.481276           -0.490089           -0.490089
            -0.489053           +1.529324           -0.535029
            -0.489053           -0.535029           +1.529324
 DONE : SETUP UNITCELL Time : 34.044430 (SEC)

 ================================================================
 RELAX STEP: 2 (CELL_CHANGE# 2 IONS_CHANGE# 1)
 ================================================================
 DONE : LOCAL POTENTIAL Time : 34.155598 (SEC)


 SETUP K-POINTS
                                    nspin = 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
       3  0.00000000  0.00000000  0.00000000  0.5000
       4  0.50000000  0.00000000  0.00000000  0.5000


 K-POINTS CARTESIAN COORDINATES
 KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z  WEIGHT
       1  0.00000000  0.00000000  0.00000000  0.5000
       2  0.74063794 -0.24504430 -0.24504430  0.5000
       3  0.00000000  0.00000000  0.00000000  0.5000
       4  0.74063794 -0.24504430 -0.24504430  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

 DONE : INIT K-POINTS Time : 34.155733 (SEC)

 NEW-OLD atomic charge density approx. for the potential !

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 --> #ION MOVE#         2  #ELEC ITER#         1
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
          Total magnetism (Bohr mag/cell) = -0.00000000
       Absolute magnetism (Bohr mag/cell) = 3.21518097
              Electron number for spin up = 24.00000000
            Electron number for spin down = 24.00000000
 Electron density deviation 0.025755
 ----------------------------------------------------------
      Energy           Rydberg                 eV          
 ----------------------------------------------------------
  E_KohnSham     -679.8533719985      -9249.8796636937     
  E_KS(sigma->0) -679.8533719985      -9249.8796636937     
  E_Harris       -684.2300352486      -9309.4272221222     
  E_band         -43.6339455623       -593.6702858688      
  E_one_elec     -300.8081834810      -4092.7053003714     
  E_Hartree      175.1973991234       2383.6829028589      
  E_xc           -74.7285731514       -1016.7343982682     
  E_Ewald        -482.3768468830      -6563.0737008819     
  E_entropy(-TS) -0.0000000000        -0.0000000000        
  E_descf        0.0000000000         0.0000000000         
  E_localpp      -392.5829798906      -5341.3654643309     
  E_plusU        2.8628323934         38.9508329690        
  E_exx          0.0000000000         0.0000000000         
  E_Fermi        1.1742844955         15.9769602119        
  E_gap(k)       0.2577258748         3.5065404191         
 ----------------------------------------------------------

 #SCF IS CONVERGED#
 #TOTAL ENERGY# -9249.87966369367 eV
 Write eigenvalues and occupations to file: OUT.NiO/eig_occ.txt
-------------------------------------------------
 Total Magnetism (uB)                            
-------------------------------------------------
                       Ni11         1.5398722566 
                       Ni21        -1.5398722566 
                         O1         0.0000000000 
                         O2        -0.0000000000 
-------------------------------------------------


 #TOTAL-FORCE (eV/Angstrom)#
 -------------------------------------------------------------------------
     Atoms              Force_x              Force_y              Force_z 
 -------------------------------------------------------------------------
      Ni11         0.0000000000         0.0000000000         0.0000000000 
      Ni21         0.0000000000         0.0000000000         0.0000000000 
        O1         0.0000000000         0.0000000000         0.0000000000 
        O2         0.0000000000         0.0000000000         0.0000000000 
 -------------------------------------------------------------------------

 #TOTAL-STRESS (kbar)#
 ----------------------------------------------------------------
              Stress_x             Stress_y             Stress_z 
 ----------------------------------------------------------------
         10.5133147463       -28.8166870580       -28.8166870559 
        -28.8166870580         0.1640200010         7.6016822662 
        -28.8166870559         7.6016822662         0.1640199977 
 ----------------------------------------------------------------
 #TOTAL-PRESSURE# (EXCLUDE KINETIC PART OF IONS): 3.613785 kbar

 Largest force is 0.000000 eV/Angstrom while threshold is 0.025711 eV/Angstrom
 Largest stress is 28.816687 kbar while threshold is 0.500000 kbar

 Relaxation is not converged yet!
 DIRECT COORDINATES
 atom                  x                  y                  z     mag
  Ni1     0.000000000000     1.000000000000     1.000000000000  2.0000
  Ni2     0.500000000000     0.500000000000     0.500000000000 -2.0000
    O     0.250000000000     0.250000000000     0.250000000000  0.0000
    O     0.750000000000     0.750000000000     0.750000000000  0.0000

 ATOMIC VELOCITIES
 atom                 vx                 vy                 vz
  Ni1     0.000000000000     0.000000000000     0.000000000000
  Ni2     0.000000000000     0.000000000000     0.000000000000
    O     0.000000000000     0.000000000000     0.000000000000
    O     0.000000000000     0.000000000000     0.000000000000

                     Cell volume (Bohr^3) = 236.878456
                        Cell volume (A^3) = 35.101724

 Lattice vectors: (Cartesian coordinate: in unit of a_0)
            +1.001113           +0.489681           +0.489681
            +0.491072           +0.983602           +0.504409
            +0.491072           +0.504409           +0.983602
 Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
            +1.475132           -0.486822           -0.486822
            -0.485442           +1.539645           -0.547196
            -0.485442           -0.547196           +1.539645
 DONE : SETUP UNITCELL Time : 63.323510 (SEC)


 --------------------------------------------
 !FINAL_ETOT_IS -9249.8796636936658615 eV
 --------------------------------------------
