 *********************************************************
 *                                                       *
 *                  WELCOME TO ABACUS                    *
 *                                                       *
 *            'Atomic-orbital Based Ab-initio            *
 *                  Computation at UStc'                 *
 *                                                       *
 *          Website: http://abacus.ustc.edu.cn/          *
 *                                                       *
 *********************************************************
 Fri Jul 30 18:13:54 2021
 MAKE THE DIR         : OUT.ABACUS/
 DONE(0.127479   SEC) : SETUP UNITCELL
 DONE(0.135747   SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Self-consistent calculations for electrons
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  NBASE       
 1       512             2           26          
 ---------------------------------------------------------
 Use Systematically Improvable Atomic bases
 ---------------------------------------------------------
 ELEMENT ORBITALS        NBASE       NATOM       XC          
 Si      2s2p1d-8au      13          2           PBE
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
 DONE(1.83772    SEC) : INIT PLANEWAVE
 UNIFORM GRID DIM     : 48 * 48 * 48
 UNIFORM GRID DIM(BIG): 24 * 24 * 24
 DONE(1.83975    SEC) : INIT CHARGE
 DONE(1.84095    SEC) : INIT POTENTIAL
 START POTENTIAL      : atomic
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 ---------------------------------------------------------
 SELF-CONSISTENT : 
 ---------------------------------------------------------
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 The angular momentum larger than 4 (g orbitals) may be error about eggbox. 
 Check file ./module_orbital/ORB_atomic_lm.cpp line 272
 ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      TIME(s)    
 GE1    -2.140228e+02  0.000000e+00   1.487e-01  3.328e+00  
 GE2    -2.140400e+02  -1.721168e-02  3.449e-02  3.070e+00  
 GE3    -2.140404e+02  -4.611448e-04  2.690e-03  3.073e+00  
 GE4    -2.140404e+02  -5.787871e-06  6.919e-05  3.209e+00  
 GE5    -2.140404e+02  -1.861796e-07  1.409e-05  3.069e+00  
 GE6    -2.140404e+02  3.460502e-08   5.541e-07  3.062e+00  
 GE7    -2.140404e+02  1.279774e-09   3.983e-08  3.188e+00  
 GE8    -2.140404e+02  8.002215e-11   3.571e-09  3.083e+00  
 ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      TIME(s)    
 GE1    -2.139658e+02  0.000000e+00   3.298e-02  5.923e+01  
 GE2    -2.139876e+02  -2.173434e-02  2.097e-02  5.620e+01  
 GE3    -2.141280e+02  -1.404185e-01  1.037e-02  5.717e+01  
 GE4    -2.140724e+02  5.557905e-02   3.787e-05  5.693e+01  
 GE5    -2.140653e+02  7.109159e-03   8.892e-06  5.779e+01  
 GE6    -2.140653e+02  -8.667824e-06  8.325e-06  5.725e+01  
 GE7    -2.140654e+02  -6.403528e-05  1.033e-06  5.749e+01  
 GE8    -2.140654e+02  1.477898e-06   2.977e-07  5.654e+01  
 GE9    -2.140654e+02  2.405585e-06   5.665e-08  5.767e+01  
 GE10   -2.140654e+02  2.685301e-07   5.428e-08  5.759e+01  
 GE11   -2.140654e+02  -1.831485e-08  2.632e-08  5.789e+01  
 GE12   -2.140654e+02  9.471519e-09   1.755e-08  5.805e+01  
 GE13   -2.140654e+02  -1.479518e-08  1.270e-08  5.801e+01  
 GE14   -2.140654e+02  1.400811e-08   1.589e-08  5.636e+01  
 GE15   -2.140654e+02  -2.488261e-08  1.866e-08  5.797e+01  
 GE16   -2.140654e+02  9.767246e-10   1.177e-08  5.806e+01  
 GE17   -2.140654e+02  -1.142108e-07  4.212e-08  5.748e+01  
 GE18   -2.140654e+02  9.273820e-08   1.838e-08  5.761e+01  
 GE19   -2.140654e+02  6.315877e-09   7.624e-09  5.633e+01  

  |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
                       total               1156.5         11        1.1e+02   1e+02     %
   Run_lcao            lcao_line           1156.5         1         1.2e+03   1e+02     %
   ORB_control         set_orb_tables      1.6511         1         1.7       0.14      %
   LCAO_Orbitals       Read_Orbitals       0.78571        1         0.79      0.068     %
   NOrbital_Lm         extra_uniform       1.0429         1786      0.00058   0.09      %
   Mathzone_Add1       Cubic_Spline_Interpolation0.36946        1786      0.00021   0.032     %
   ORB_gen_tables      gen_tables          0.86535        1         0.87      0.075     %
   ORB_table_phi       init_Table          0.48247        1         0.48      0.042     %
   ORB_table_phi       cal_ST_Phi12_R      6.0674         3242      0.0019    0.52      %
   ORB_table_beta      init_Table_Beta     0.18283        1         0.18      0.016     %
   ORB_table_beta      VNL_PhiBeta_R       0.18166        26        0.007     0.016     %
   ORB_gaunt_table     init_Gaunt_CH       0.16943        4         0.042     0.015     %
   ORB_gaunt_table     init_Gaunt          2.2665         4         0.57      0.2       %
   ORB_gaunt_table     Get_Gaunt_SH        12.294         3636325   3.4e-06   1.1       %
   FFT                 FFT3D               0.32018        372       0.00086   0.028     %
   Potential           v_of_rho            3.9312         28        0.14      0.34      %
   Potential_Libxc     v_xc                3.865          28        0.14      0.33      %
   LOOP_ions           opt_ions            1141.2         1         1.1e+03   99        %
   LOOP_elec           solve_elec_stru     1141.2         1         1.1e+03   99        %
   Grid_Driver         Find_atom           0.56446        55430     1e-05     0.049     %
   LOOP_elec           before_solver       1.3018         1         1.3       0.11      %
   LCAO_Hamilt         set_lcao_matrices   1.3005         1         1.3       0.11      %
   LCAO_gen_fixedH     build_Nonlocal_mu   1.286          1         1.3       0.11      %
   ORB_gen_tables      snap_psibeta        1.0365         373321    2.8e-06   0.09      %
   LOOP_elec           solver              1139.8         1         1.1e+03   99        %
   ELEC_scf            scf                 1102.3         2         5.5e+02   95        %
   ELEC_cbands_k       cal_bands           63.543         27        2.4       5.5       %
   Gint_k              vlocal              30.719         27        1.1       2.7       %
   Efficience          each_k              31.556         13824     0.0023    2.7       %
   Efficience          H_k                 21.799         13824     0.0016    1.9       %
   LCAO_Hamilt         calculate_Hk        21.769         13824     0.0016    1.9       %
   Gint_k              folding_vl_k        1.9313         13824     0.00014   0.17      %
   Gint_k              Distri              0.66037        13824     4.8e-05   0.057     %
   LCAO_nnr            folding_fixedH      19.409         13824     0.0014    1.7       %
   Efficience          diago_k             9.7353         13824     0.0007    0.84      %
   Diago_LCAO_Matrix   genelpa             16.392         6912      0.0024    1.4       %
   Diago_LCAO_Matrix   genelpa1            5.9648         13824     0.00043   0.52      %
   Diago_LCAO_Matrix   genelpa2            3.2835         13824     0.00024   0.28      %
   Diago_LCAO_Matrix   gath_eig_complex    0.13013        13824     9.4e-06   0.011     %
   Local_Orbital_Cha   sum_bands           19.875         27        0.74      1.7       %
   LCAO_Charge         cal_dk_k            4.1727         27        0.15      0.36      %
   Gint_k              cal_rho_k           15.264         27        0.57      1.3       %
   Charge              mix_rho             0.17865        27        0.0066    0.015     %
 ----------------------------------------------------------------------------------------

 START  Time  : Fri Jul 30 18:13:54 2021
 FINISH Time  : Fri Jul 30 18:33:10 2021
 TOTAL  Time  : 1.2e+03
 SEE INFORMATION IN : OUT.ABACUS/
