                                                                                     
                              ABACUS v3.4.0

               Atomic-orbital Based Ab-initio Computation at UStc                    

                     Website: http://abacus.ustc.edu.cn/                             
               Documentation: https://abacus.deepmodeling.com/                       
                  Repository: https://github.com/abacusmodeling/abacus-develop       
                              https://github.com/deepmodeling/abacus-develop         
                      Commit: 923b69739 (Wed Oct 4 08:03:06 2023 +0800)

 Wed Oct 11 18:19:35 2023
 MAKE THE DIR         : OUT.ABACUS/

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Warning: the number of valence electrons in pseudopotential > 1 for Na: [Ne] 3s1
 Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
 If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 UNIFORM GRID DIM        : 24 * 24 * 24
 UNIFORM GRID DIM(BIG)   : 24 * 24 * 24
 DONE(0.0548091  SEC) : SETUP UNITCELL
 DONE(0.0725173  SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  
 1       172             8           
 ---------------------------------------------------------
 Use plane wave basis
 ---------------------------------------------------------
 ELEMENT NATOM       XC          
 Na      2           
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(0.0800991  SEC) : INIT PLANEWAVE
 MEMORY FOR PSI (MB)  : 5.63483
 DONE(0.0827224  SEC) : LOCAL POTENTIAL
 DONE(0.110291   SEC) : NON-LOCAL POTENTIAL
 DONE(0.110479   SEC) : INIT BASIS
 -------------------------------------------
 SELF-CONSISTENT : 
 -------------------------------------------
 START CHARGE      : atomic
 DONE(0.120689   SEC) : INIT SCF
 ITER   ETOT(eV)       EDIFF(eV)      DRHO       TIME(s)    
 DA1    -2.311285e+03  0.000000e+00   5.600e-02  9.706e+00  
 DA2    -2.311426e+03  -1.417236e-01  2.051e-03  2.038e+00  
 DA3    -2.311428e+03  -1.722780e-03  2.507e-04  2.323e+00  
 DA4    -2.311428e+03  -1.182258e-04  5.989e-07  2.253e+00  
 DA5    -2.311428e+03  -3.124808e-06  8.708e-08  4.012e+00  
 DA6    -2.311428e+03  5.838250e-07   8.032e-09  2.094e+00  
 ><><><><><><><><><><><><><><><><><><><><><><
 TOTAL-STRESS (KBAR):
 ><><><><><><><><><><><><><><><><><><><><><><
 1.216e+03      -1.242e-04     -1.421e-05     
 -1.242e-04     1.216e+03      5.712e-05      
 -1.421e-05     5.712e-05      1.216e+03      
 TOTAL-PRESSURE: 1.216e+03 KBAR
TIME STATISTICS
------------------------------------------------------------------------------
     CLASS_NAME              NAME         TIME(Sec)  CALLS   AVG(Sec) PER(%)
------------------------------------------------------------------------------
                     total                 22.98          15   1.53   100.00
Driver               reading                0.03           1   0.03     0.13
Input                Init                   0.02           1   0.02     0.08
Input_Conv           Convert                0.00           1   0.00     0.00
Driver               driver_line           22.95           1  22.95    99.87
UnitCell             check_tau              0.00           1   0.00     0.00
PW_Basis             setuptransform         0.01           1   0.01     0.03
PW_Basis             distributeg            0.00           1   0.00     0.00
mymath               heapsort               0.00           3   0.00     0.00
PW_Basis_K           setuptransform         0.00           1   0.00     0.01
PW_Basis_K           distributeg            0.00           1   0.00     0.00
PW_Basis             setup_struc_factor     0.00           1   0.00     0.00
ppcell_vnl           init                   0.00           1   0.00     0.00
ppcell_vl            init_vloc              0.00           1   0.00     0.01
ppcell_vnl           init_vnl               0.03           1   0.03     0.12
Sphbes               Spherical_Bessel       0.02        3412   0.00     0.10
WF_atomic            init_at_1              0.00           1   0.00     0.00
wavefunc             wfcinit                0.00           1   0.00     0.00
Ions                 opt_ions              22.85           1  22.85    99.43
ESolver_KS_PW        Run                   22.45           1  22.45    97.71
H_Ewald_pw           compute_ewald          0.00           1   0.00     0.00
Charge               set_rho_core           0.00           1   0.00     0.00
Charge               atomic_rho             0.01           1   0.01     0.03
PW_Basis             recip2real             0.01          40   0.00     0.04
PW_Basis             gathers_scatterp       0.00          40   0.00     0.01
Potential            init_pot               0.00           1   0.00     0.01
Potential            update_from_charge     0.01           7   0.00     0.06
Potential            cal_fixed_v            0.00           1   0.00     0.00
PotLocal             cal_fixed_v            0.00           1   0.00     0.00
Potential            cal_v_eff              0.01           7   0.00     0.06
H_Hartree_pw         v_hartree              0.00           7   0.00     0.01
PW_Basis             real2recip             0.01          62   0.00     0.02
PW_Basis             gatherp_scatters       0.00          62   0.00     0.02
PotXC                cal_v_eff              0.01           7   0.00     0.05
XC_Functional        v_xc                   0.01           7   0.00     0.05
HSolverPW            solve                 22.41           7   3.20    97.53
Nonlocal             getvnl                 0.12        1204   0.00     0.51
pp_cell_vnl          getvnl                 0.14        1548   0.00     0.60
Structure_Factor     get_sk                 0.03        2924   0.00     0.13
DiagoDavid           diag_mock             20.75        1204   0.02    90.32
DiagoDavid           first                  4.77        1204   0.00    20.77
DiagoDavid           SchmitOrth             1.38       68810   0.00     5.99
Operator             hPsi                  10.17        5602   0.00    44.26
Operator             EkineticPW             0.16        5602   0.00     0.71
Operator             VeffPW                 9.58        5602   0.00    41.68
PW_Basis_K           recip2real             5.16       79723   0.00    22.45
PW_Basis_K           gathers_scatterp       4.35       79723   0.00    18.93
PW_Basis_K           real2recip             4.86       68810   0.00    21.13
PW_Basis_K           gatherp_scatters       4.18       68810   0.00    18.19
Operator             NonlocalPW             0.39        5602   0.00     1.69
Nonlocal             add_nonlocal_pp        0.18        5602   0.00     0.78
DiagoDavid           cal_elem               4.08        5602   0.00    17.77
DiagoDavid           diag_zhegvx            4.26        5602   0.00    18.53
DiagoDavid           cal_grad               8.52        4398   0.00    37.07
DiagoDavid           check_update           0.01        4398   0.00     0.04
DiagoDavid           last                   0.12        1378   0.00     0.51
DiagoDavid           refresh                0.03         174   0.00     0.13
ElecStatePW          psiToRho               0.79           7   0.11     3.44
Charge_Mixing        rhog_dot_product       0.00           7   0.00     0.00
Charge               mix_rho                0.00           5   0.00     0.01
Charge               Pulay_mixing           0.00           5   0.00     0.01
Charge               plain_mixing           0.00           1   0.00     0.00
Inverse              using_zheev            0.00           4   0.00     0.00
Forces               cal_force_loc          0.00           1   0.00     0.00
Forces               cal_force_ew           0.00           1   0.00     0.00
Forces               cal_force_nl           0.05           1   0.05     0.20
Forces               cal_force_cc           0.00           1   0.00     0.00
Forces               cal_force_scc          0.00           1   0.00     0.01
Stress_PW            cal_stress             0.35           1   0.35     1.51
Stress_Func          stress_kin             0.01           1   0.01     0.05
Stress_Func          stress_har             0.00           1   0.00     0.00
Stress_Func          stress_ewa             0.00           1   0.00     0.00
Stress_Func          stress_gga             0.00           1   0.00     0.00
Stress_Func          stress_loc             0.00           1   0.00     0.02
Stress_Func          stress_cc              0.00           1   0.00     0.00
Stress_Func          stress_nl              0.33           1   0.33     1.43
ModuleIO             write_istate_info      0.02           1   0.02     0.09
------------------------------------------------------------------------------

 START  Time  : Wed Oct 11 18:19:35 2023
 FINISH Time  : Wed Oct 11 18:19:58 2023
 TOTAL  Time  : 23
 SEE INFORMATION IN : OUT.ABACUS/
