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ABACUS v3.2
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
Wed May 31 22:09:57 2023
MAKE THE DIR : OUT.ABACUS/
dft_functional readin is: hse
dft_functional in pseudopot file is: PBE
In Pseudopot_upf::read_pseudo_header : dft_functional from INPUT does not match that in pseudopot file
Please make sure this is what you need
UNIFORM GRID DIM : 36 * 36 * 36
UNIFORM GRID DIM(BIG): 9 * 9 * 9
DONE(0.0490753 SEC) : SETUP UNITCELL
DONE(0.051577 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS NBASE
1 64 3 26
---------------------------------------------------------
Use Systematically Improvable Atomic bases
---------------------------------------------------------
ELEMENT ORBITALS NBASE NATOM XC
Si 2s2p1d-8au 13 2
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
-------------------------------------------
SELF-CONSISTENT :
-------------------------------------------
START CHARGE : atomic
DONE(24.0162 SEC) : INIT SCF
ITER ETOT(eV) EDIFF(eV) DRHO TIME(s)
GE1 -2.139899e+02 0.000000e+00 1.643e-01 3.549e-01
GE2 -2.140154e+02 -2.550400e-02 3.719e-02 2.691e-01
GE3 -2.140161e+02 -7.010991e-04 3.180e-03 2.523e-01
GE4 -2.140161e+02 -4.635094e-06 1.023e-04 2.504e-01
GE5 -2.140161e+02 -6.809054e-08 2.194e-05 2.523e-01
GE6 -2.140161e+02 7.493539e-09 1.878e-06 2.531e-01
GE7 -2.140161e+02 6.862908e-10 2.019e-07 2.555e-01
GE8 -2.140161e+02 8.635432e-11 8.855e-09 2.562e-01
Updating EXX and rerun SCF
GE1 -2.139728e+02 0.000000e+00 3.330e-02 4.296e-01
GE2 -2.140799e+02 -1.070412e-01 2.546e-02 3.301e-01
GE3 -2.140770e+02 2.869703e-03 1.229e-02 3.340e-01
GE4 -2.140777e+02 -6.881612e-04 8.108e-04 3.311e-01
GE5 -2.140777e+02 -2.591214e-06 2.649e-05 3.338e-01
GE6 -2.140777e+02 -1.278278e-08 1.270e-06 3.351e-01
GE7 -2.140777e+02 -5.081201e-10 1.438e-08 3.346e-01
Updating EXX and rerun SCF
GE1 -2.140792e+02 0.000000e+00 1.046e-03 3.816e-01
GE2 -2.140792e+02 -1.730312e-06 1.973e-04 3.307e-01
GE3 -2.140792e+02 -2.041520e-10 2.303e-05 3.285e-01
GE4 -2.140792e+02 -4.364603e-09 1.059e-07 3.290e-01
GE5 -2.140792e+02 -9.401576e-12 1.026e-09 3.339e-01
Updating EXX and rerun SCF
GE1 -2.140793e+02 0.000000e+00 1.457e-04 4.041e-01
GE2 -2.140793e+02 1.432036e-09 2.517e-05 3.329e-01
GE3 -2.140793e+02 4.711615e-09 3.105e-06 3.264e-01
GE4 -2.140793e+02 -4.887853e-10 1.443e-08 3.275e-01
Updating EXX and rerun SCF
GE1 -2.140793e+02 0.000000e+00 2.016e-05 5.536e-01
GE2 -2.140793e+02 5.174492e-09 3.324e-06 3.342e-01
GE3 -2.140793e+02 7.786631e-10 4.049e-07 3.776e-01
GE4 -2.140793e+02 -6.003474e-11 1.917e-09 3.366e-01
Updating EXX and rerun SCF
GE1 -2.140793e+02 0.000000e+00 2.702e-06 3.807e-01
GE2 -2.140793e+02 8.077621e-10 4.330e-07 3.334e-01
GE3 -2.140793e+02 1.080819e-10 5.285e-08 3.288e-01
Updating EXX and rerun SCF
GE1 -2.140793e+02 0.000000e+00 3.529e-07 3.796e-01
GE2 -2.140793e+02 1.076710e-10 5.634e-08 3.328e-01
Updating EXX and rerun SCF
GE1 -2.140793e+02 0.000000e+00 3.978e-08 3.773e-01
|CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
total 394.22 7 56 1e+02 %
Driver driver_line 394.21 1 3.9e+02 1e+02 %
NOrbital_Lm extra_uniform 0.5544 1828 0.0003 0.14 %
Mathzone_Add1 Cubic_Spline_Interpolation0.10401 1828 5.7e-05 0.026 %
ORB_control set_orb_tables 0.36261 1 0.36 0.092 %
ORB_gen_tables gen_tables 0.36261 1 0.36 0.092 %
ORB_table_phi init_Table 0.11052 1 0.11 0.028 %
ORB_table_phi cal_ST_Phi12_R 15.458 3359 0.0046 3.9 %
ORB_table_beta init_Table_Beta 0.10207 1 0.1 0.026 %
ORB_table_beta VNL_PhiBeta_R 0.10116 26 0.0039 0.026 %
ORB_gaunt_table init_Gaunt_CH 0.16031 4 0.04 0.041 %
ORB_gaunt_table init_Gaunt 1.5848 4 0.4 0.4 %
ORB_gaunt_table Get_Gaunt_SH 4.2773 3636325 1.2e-06 1.1 %
Exx_LRI init 21.836 1 22 5.5 %
LRI_CV set_orbitals 17.759 1 18 4.5 %
Matrix_Orbs11 init 0.17983 1 0.18 0.046 %
Matrix_Orbs11 init_radial_table 5.8114 1 5.8 1.5 %
Matrix_Orbs21 init 0.92756 1 0.93 0.24 %
Matrix_Orbs21 init_radial_table 10.835 1 11 2.7 %
Ions opt_ions 371.9 1 3.7e+02 94 %
ESolver_KS_LCAO Run 371.9 1 3.7e+02 94 %
ESolver_KS_LCAO beforescf 1.6932 1 1.7 0.43 %
ESolver_KS_LCAO beforesolver 0.84795 1 0.85 0.22 %
ESolver_KS_LCAO set_matrix_grid 0.84751 1 0.85 0.21 %
Grid_Technique init 0.84386 1 0.84 0.21 %
Potential update_from_charge 0.82726 35 0.024 0.21 %
Potential cal_v_eff 0.82633 35 0.024 0.21 %
PotXC cal_v_eff 0.79521 35 0.023 0.2 %
XC_Functional v_xc 157.77 22 7.2 40 %
Exx_LRI cal_exx_ions 0.76719 1 0.77 0.19 %
LRI_CV cal_datas 0.254 2 0.13 0.064 %
HSolverLCAO solve 10.499 34 0.31 2.7 %
HamiltLCAO updateHk 4.8163 2176 0.0022 1.2 %
OperatorLCAO init 4.3441 6016 0.00072 1.1 %
Veff contributeHk 1.5288 2176 0.0007 0.39 %
Gint_interface cal_gint 0.9271 68 0.014 0.24 %
Gint_interface cal_gint_vlocal 0.56177 34 0.017 0.14 %
Gint_Tools cal_psir_ylm 0.17066 952 0.00018 0.043 %
Gint_k folding_vl_k 0.96427 2176 0.00044 0.24 %
Gint_k Distri 0.80773 2176 0.00037 0.2 %
OperatorLCAO folding_fixed 1.7511 2176 0.0008 0.44 %
LCAO_nnr folding_fixedH 1.7339 2176 0.0008 0.44 %
HSolverLCAO hamiltSolvePsiK 4.5816 2176 0.0021 1.2 %
OperatorLCAO get_hs_pointers 4.5098 1344 0.0034 1.1 %
DiagoElpa elpa_solve 3.2786 2176 0.0015 0.83 %
ElecStateLCAO psiToRho 1.0976 34 0.032 0.28 %
elecstate cal_dm 0.17904 34 0.0053 0.045 %
psiMulPsiMpi pdgemm 0.17044 2176 7.8e-05 0.043 %
LCAO_Charge cal_dk_k 0.46281 34 0.014 0.12 %
Gint_interface cal_gint_rho 0.36532 34 0.011 0.093 %
Exx_LRI cal_exx_elec 358.78 7 51 91 %
RI_2D_Comm add_Hexx 1.4615 1664 0.00088 0.37 %
XC_Functional v_xc_libxc 0.75894 26 0.029 0.19 %
----------------------------------------------------------------------------------------
START Time : Wed May 31 22:09:57 2023
FINISH Time : Wed May 31 22:16:31 2023
TOTAL Time : 394
SEE INFORMATION IN : OUT.ABACUS/
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