 *********************************************************
 *                                                       *
 *                  WELCOME TO ABACUS                    *
 *                                                       *
 *            'Atomic-orbital Based Ab-initio            *
 *                  Computation at UStc'                 *
 *                                                       *
 *          Website: http://abacus.ustc.edu.cn/          *
 *                                                       *
 *********************************************************
 Fri Jul 23 14:47:25 2021
 MAKE THE DIR         : OUT.ABACUS/
 DONE(0.111331   SEC) : SETUP UNITCELL
 DONE(0.115132   SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  
 1       4               1           
 ---------------------------------------------------------
 Use plane wave basis
 ---------------------------------------------------------
 ELEMENT NATOM       XC          
 Mo      1           PBE
 S       2           PBE
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(0.199786   SEC) : INIT PLANEWAVE
 UNIFORM GRID DIM     : 30 * 30 * 324
 UNIFORM GRID DIM(BIG): 30 * 30 * 324
 MEMORY FOR PSI (MB)  : 18.6215
 DONE(0.305523   SEC) : LOCAL POTENTIAL
 DONE(0.377237   SEC) : NON-LOCAL POTENTIAL
 START POTENTIAL      : atomic
 DONE(0.575265   SEC) : INIT POTENTIAL
 DONE(1.4441     SEC) : INIT BASIS
 -------------------------------------------
 SELF-CONSISTENT : 
 -------------------------------------------
 ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      CG_ITER    TIME(S)    
 CG1    -2.423178e+03  0.000000e+00   1.609e-01  6.033e+00  6.092e+01  
 CG2    -2.421661e+03  1.517051e+00   3.349e-01  3.598e+00  1.531e+01  
 CG3    -2.422287e+03  -6.259708e-01  1.333e+00  4.326e+00  1.757e+01  
 CG4    -2.423791e+03  -1.503706e+00  2.800e-02  2.924e+00  1.316e+01  
 CG5    -2.423795e+03  -4.000880e-03  3.850e-02  4.043e+00  1.691e+01  
 CG6    -2.423782e+03  1.269543e-02   1.201e-01  4.326e+00  1.855e+01  
 CG7    -2.423918e+03  -1.362453e-01  1.265e-04  3.446e+00  1.485e+01  
 CG8    -2.423920e+03  -1.798690e-03  1.796e-04  6.250e+00  2.375e+01  
 CG9    -2.423920e+03  -2.327324e-04  8.690e-06  3.217e+00  1.410e+01  
 CG10   -2.423920e+03  -4.698837e-05  3.415e-07  4.935e+00  1.921e+01  
 CG11   -2.423920e+03  -5.028422e-06  1.541e-06  6.348e+00  2.381e+01  
 CG12   -2.423920e+03  -2.030062e-06  5.326e-07  5.576e+00  2.142e+01  
 CG13   -2.423920e+03  -1.301912e-06  4.090e-07  4.641e+00  1.854e+01  
 CG14   -2.423920e+03  -6.457789e-07  1.124e-08  4.272e+00  1.831e+01  
 CG15   -2.423920e+03  -8.185800e-08  9.620e-09  5.283e+00  2.119e+01  
 CG16   -2.423920e+03  -2.838744e-08  3.107e-09  4.163e+00  1.724e+01  
 CG17   -2.423920e+03  -6.149645e-09  4.776e-11  3.989e+00  1.672e+01  

  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
                       total               97.593         15        6.5       1e+02     %
   Run_pw              plane_wave_line     97.569         1         98        1e+02     %
   Cell_PW             opt_cells_pw        97.363         1         97        1e+02     %
   Potential           init_pot            0.19794        1         0.2       0.2       %
   FFT                 FFT3D               69.046         21462     0.0032    71        %
   Potential           v_of_rho            2.2412         18        0.12      2.3       %
   H_XC_pw             v_xc                1.9274         18        0.11      2         %
   H_Hartree_pw        v_hartree           0.29191        18        0.016     0.3       %
   wavefunc            wfcinit             0.86866        1         0.87      0.89      %
   pp_cell_vnl         getvnl              1.0086         76        0.013     1         %
   Hamilt_PW           diagH_subspace      11.799         68        0.17      12        %
   Hamilt_PW           h_psi               79.854         8289      0.0096    82        %
   Hamilt_PW           vloc                74.147         8289      0.0089    76        %
   Hamilt_PW           vnl                 5.3596         8289      0.00065   5.5       %
   Hamilt_PW           add_nonlocal_pp     2.3611         8289      0.00028   2.4       %
   Ions                opt_ions_pw         96.136         1         96        99        %
   Electrons           self_consistent     96.136         1         96        99        %
   Electrons           c_bands             50.06          9         5.6       51        %
   Hamilt              diagH_pw            85.315         72        1.2       87        %
   Diago_CG            diag                74.214         72        1         76        %
   electrons           c_bands             45.809         9         5.1       47        %
   Charge              sum_band            6.9839         18        0.39      7.2       %
   Charge              mix_rho             0.63332        18        0.035     0.65      %
 ----------------------------------------------------------------------------------------

 START  Time  : Fri Jul 23 14:47:25 2021
 FINISH Time  : Fri Jul 23 14:49:03 2021
 TOTAL  Time  : 98
 SEE INFORMATION IN : OUT.ABACUS/
