                                                                                     
                              ABACUS v3.10.0

               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: unknown

 Wed Jun 11 11:05:09 2025
 MAKE THE DIR         : OUT.Si/
 RUNNING WITH DEVICE  : CPU / Intel(R) Core(TM) i7-10750H CPU @ 2.60GHz
 UNIFORM GRID DIM        : 36 * 36 * 36
 UNIFORM GRID DIM(BIG)   : 9 * 9 * 9
 DONE(0.120489   SEC) : SETUP UNITCELL
 DONE(0.153851   SEC) : SYMMETRY
 DONE(0.239032   SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  THREADS     NBASE       
 1       1               1           6           13          
 ---------------------------------------------------------
 Use Systematically Improvable Atomic bases
 ---------------------------------------------------------
 ELEMENT ORBITALS        NBASE       NATOM       XC          
 Si      2s2p1d-6au      13          1           
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(0.25704    SEC) : INIT PLANEWAVE
 DONE(0.325421   SEC) : LOCAL POTENTIAL
 -------------------------------------------
 SELF-CONSISTENT : 
 -------------------------------------------
 START CHARGE      : atomic
 DONE(0.366236   SEC) : INIT SCF
 ITER       ETOT/eV          EDIFF/eV         DRHO     TIME/s
 GE1     -8.79724947e+01   0.00000000e+00   2.0265e-01   0.17
 GE2     -8.79929289e+01  -2.04341604e-02   4.8185e-02   0.07
 GE3     -8.79929951e+01  -6.62064747e-05   1.4555e-03   0.07
 GE4     -8.79929952e+01  -1.31733294e-07   5.7224e-05   0.07
 GE5     -8.79929952e+01   3.79354782e-09   2.9783e-06   0.07
TIME STATISTICS
----------------------------------------------------------------------------------
   CLASS_NAME                   NAME                TIME/s  CALLS   AVG/s  PER/%  
----------------------------------------------------------------------------------
                 total                              0.90   13       0.07   100.00 
 Driver          reading                            0.07   1        0.07   7.54   
 Input_Conv      Convert                            0.00   1        0.00   0.06   
 Driver          driver_line                        0.84   1        0.84   92.45  
 UnitCell        check_tau                          0.00   1        0.00   0.00   
 ESolver_KS_LCAO before_all_runners                 0.25   1        0.25   27.67  
 PW_Basis_Sup    setuptransform                     0.00   1        0.00   0.25   
 PW_Basis_Sup    distributeg                        0.00   1        0.00   0.03   
 mymath          heapsort                           0.00   3        0.00   0.09   
 Charge_Mixing   init_mixing                        0.00   1        0.00   0.00   
 Symmetry        analy_sys                          0.03   1        0.03   3.49   
 PW_Basis_K      setuptransform                     0.00   1        0.00   0.04   
 PW_Basis_K      distributeg                        0.00   1        0.00   0.02   
 PW_Basis        setup_struc_factor                 0.00   1        0.00   0.11   
 NOrbital_Lm     extra_uniform                      0.00   5        0.00   0.13   
 Mathzone_Add1   SplineD2                           0.00   5        0.00   0.01   
 Mathzone_Add1   Cubic_Spline_Interpolation         0.00   5        0.00   0.02   
 ppcell_vl       init_vloc                          0.00   1        0.00   0.03   
 Ions            opt_ions                           0.57   1        0.57   62.67  
 ESolver_KS_LCAO runner                             0.56   1        0.56   62.41  
 ESolver_KS_LCAO before_scf                         0.03   1        0.03   3.85   
 atom_arrange    search                             0.00   1        0.00   0.18   
 atom_arrange    grid_d.init                        0.00   1        0.00   0.14   
 Grid            Construct_Adjacent_expand          0.00   1        0.00   0.00   
 Grid            Construct_Adjacent_expand_periodic 0.00   1        0.00   0.00   
 Grid_Technique  init                               0.01   1        0.01   1.35   
 Grid_BigCell    grid_expansion_index               0.00   2        0.00   0.20   
 Grid_Driver     Find_atom                          0.00   7        0.00   0.01   
 Record_adj      for_2d                             0.00   1        0.00   0.14   
 LCAO_domain     grid_prepare                       0.00   1        0.00   0.00   
 Veff            initialize_HR                      0.00   1        0.00   0.00   
 OverlapNew      initialize_SR                      0.00   1        0.00   0.01   
 EkineticNew     initialize_HR                      0.00   1        0.00   0.00   
 NonlocalNew     initialize_HR                      0.00   1        0.00   0.03   
 Charge          set_rho_core                       0.00   1        0.00   0.00   
 Charge          atomic_rho                         0.00   2        0.00   0.50   
 PW_Basis_Sup    recip2real                         0.01   43       0.00   1.22   
 PW_Basis_Sup    gathers_scatterp                   0.00   43       0.00   0.14   
 Potential       init_pot                           0.01   1        0.01   1.07   
 Potential       update_from_charge                 0.05   6        0.01   5.33   
 Potential       cal_fixed_v                        0.00   1        0.00   0.03   
 PotLocal        cal_fixed_v                        0.00   1        0.00   0.03   
 Potential       cal_v_eff                          0.05   6        0.01   5.28   
 H_Hartree_pw    v_hartree                          0.00   6        0.00   0.52   
 PW_Basis_Sup    real2recip                         0.01   47       0.00   1.16   
 PW_Basis_Sup    gatherp_scatters                   0.00   47       0.00   0.06   
 PotXC           cal_v_eff                          0.04   6        0.01   4.69   
 XC_Functional   v_xc                               0.04   6        0.01   4.66   
 Potential       interpolate_vrs                    0.00   6        0.00   0.01   
 Symmetry        rhog_symmetry                      0.01   6        0.00   0.60   
 Symmetry        group fft grids                    0.00   6        0.00   0.30   
 H_Ewald_pw      compute_ewald                      0.00   1        0.00   0.04   
 HSolverLCAO     solve                              0.33   5        0.07   36.26  
 HamiltLCAO      updateHk                           0.20   5        0.04   22.25  
 OperatorLCAO    init                               0.18   15       0.01   19.99  
 Veff            contributeHR                       0.15   5        0.03   16.86  
 Gint_interface  cal_gint                           0.27   10       0.03   29.67  
 Gint_interface  cal_gint_vlocal                    0.15   5        0.03   16.81  
 Gint_Tools      cal_psir_ylm                       0.05   1320     0.00   5.93   
 Gint_k          transfer_pvpR                      0.00   5        0.00   0.01   
 OverlapNew      calculate_SR                       0.02   1        0.02   2.24   
 OverlapNew      contributeHk                       0.00   5        0.00   0.02   
 EkineticNew     contributeHR                       0.02   5        0.00   1.73   
 EkineticNew     calculate_HR                       0.02   1        0.02   1.73   
 NonlocalNew     contributeHR                       0.01   5        0.00   1.35   
 NonlocalNew     calculate_HR                       0.01   1        0.01   1.31   
 OperatorLCAO    contributeHk                       0.00   5        0.00   0.02   
 HSolverLCAO     hamiltSolvePsiK                    0.00   5        0.00   0.39   
 DiagoElpa       elpa_solve                         0.00   5        0.00   0.23   
 elecstate       cal_dm                             0.00   5        0.00   0.01   
 psiMulPsiMpi    pdgemm                             0.00   5        0.00   0.01   
 DensityMatrix   cal_DMR                            0.00   5        0.00   0.08   
 ElecStateLCAO   psiToRho                           0.12   5        0.02   13.51  
 Gint            transfer_DMR                       0.00   5        0.00   0.21   
 Gint_interface  cal_gint_rho                       0.12   5        0.02   12.83  
 Charge_Mixing   get_drho                           0.00   5        0.00   0.02   
 Charge          mix_rho                            0.00   4        0.00   0.45   
 Charge          Broyden_mixing                     0.00   4        0.00   0.07   
 ModuleIO        write_rhog                         0.07   1        0.07   7.90   
 ESolver_KS_LCAO after_scf                          0.01   1        0.01   0.60   
 ESolver_KS_LCAO after_all_runners                  0.01   1        0.01   0.64   
 ModuleIO        write_istate_info                  0.01   1        0.01   0.59   
----------------------------------------------------------------------------------


 START  Time  : Wed Jun 11 11:05:09 2025
 FINISH Time  : Wed Jun 11 11:05:10 2025
 TOTAL  Time  : 1
 SEE INFORMATION IN : OUT.Si/
