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Update bfgs method
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‎SiH2-3et-relax/H.ccECP.upf‎

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‎SiH2-3et-relax/INPUT‎

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INPUT_PARAMETERS
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# Created by Atomic Simulation Enviroment
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suffix abacus
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calculation relax
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relax_nmax 50
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nspin 2
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nupdown 2
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symmetry 0
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dft_functional PBE
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basis_type pw
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ecutwfc 100
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scf_thr 1e-07
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scf_nmax 50
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gamma_only True
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smearing_method gauss
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smearing_sigma 0.01
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mixing_type broyden
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mixing_beta 0.2
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mixing_beta_mag 0.8
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mixing_gg0 1.5
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mixing_gg0_mag 0
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ks_solver dav
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cal_force 1
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ntype 2
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orbital_dir .

‎SiH2-3et-relax/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎SiH2-3et-relax/README.txt‎

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conda create -n ase-abacus python=3.10
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conda activate ase-abacus
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git clone https://gitlab.com/1041176461/ase-abacus.git
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cd ase-abacus
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pip install .

‎SiH2-3et-relax/STRU‎

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ATOMIC_SPECIES
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Si 28.085 Si.ccECP.upf
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H 1.008 H.ccECP.upf
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NUMERICAL_ORBITAL
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Si_gga_7au_100Ry_2s2p1d.orb
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H_gga_6au_100Ry_2s1p.orb
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LATTICE_CONSTANT
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1.8897261258369282
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LATTICE_VECTORS
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21.167088000 0.0000000000 0.0000000000
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0.0000000000 21.167088000 0.0000000000
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0.0000000000 0.0000000000 21.167088000
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ATOMIC_POSITIONS
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Direct
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Si
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0.0000000000
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1
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0.5000000000 0.4999990000 0.5047030000 1 1 1 v 0.0 0.0 0.0 mag 0.0
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H
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0.0000000000
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2
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0.5000000000 0.5610460000 0.4685160000 1 1 1 v 0.0 0.0 0.0 mag 0.0
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0.5000000000 0.4389560000 0.4685160000 1 1 1 v 0.0 0.0 0.0 mag 0.0
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‎SiH2-3et-relax/Si.ccECP.upf‎

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‎SiH2-3et-relax/SiH2-pos-fin.cif‎

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data_image0
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_chemical_formula_structural SiH2
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_chemical_formula_sum "Si1 H2"
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_cell_length_a 21.16708843
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_cell_length_b 21.16708843
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_cell_length_c 21.16708843
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_cell_angle_alpha 90.0
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_cell_angle_beta 90.0
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_cell_angle_gamma 90.0
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_space_group_name_H-M_alt "P 1"
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_space_group_IT_number 1
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loop_
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_space_group_symop_operation_xyz
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'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Si Si1 1.0 0.49999992 0.49999894409649426 0.5047026224112832 1.0000
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H H1 1.0 0.5000000400000001 0.5610455426063221 0.46851619853432114 1.0000
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H H2 1.0 0.5000000400000001 0.4389555032963629 0.4685163190552164 1.0000

‎SiH2-3et-relax/SiH2-pos-ini.cif‎

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# Generated by ABACUS ModuleIO::CifParser
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data_?
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_symmetry_space_group_name_H-M 'P 1'
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_cell_length_a 21.16708843
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_cell_length_b 21.16708843
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_cell_length_c 21.16708843
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_cell_angle_alpha 90.00000000
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_cell_angle_beta 90.00000000
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_cell_angle_gamma 90.00000000
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_symmetry_Int_Tables_number 1
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_chemical_formula_structural SiH
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_chemical_formula_sum SiH2
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_cell_volume 9483.82152169
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_cell_formula_units_Z 1
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loop_
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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1 'x, y, z'
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loop_
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_atom_site_type_symbol
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_atom_site_label
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_atom_site_symmetry_multiplicity
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
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_atom_site_occupancy
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Si Si0 1 0.49999992 0.49999980 0.50526114 1.0
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H H1 1 0.50000004 0.56098905 0.46823705 1.0
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H H2 1 0.50000004 0.43901114 0.46823695 1.0

‎SiH2-3et-relax/abacus.err‎

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‎SiH2-3et-relax/abacus.out‎

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ABACUS v3.8.1
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Atomic-orbital Based Ab-initio Computation at UStc
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Website: http://abacus.ustc.edu.cn/
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Documentation: https://abacus.deepmodeling.com/
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Repository: https://github.com/abacusmodeling/abacus-develop
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https://github.com/deepmodeling/abacus-develop
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Commit: 146a50931 (Mon Oct 21 16:41:35 2024 +0800)
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Thu Oct 24 12:09:59 2024
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MAKE THE DIR : OUT.abacus/
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RUNNING WITH DEVICE : CPU / Intel(R) Xeon(R) Platinum
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UNIFORM GRID DIM : 256 * 256 * 256
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UNIFORM GRID DIM(BIG) : 256 * 256 * 256
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DONE(0.28622 SEC) : SETUP UNITCELL
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DONE(0.286508 SEC) : INIT K-POINTS
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---------------------------------------------------------
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Self-consistent calculations for electrons
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---------------------------------------------------------
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SPIN KPOINTS PROCESSORS
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2 2 16
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---------------------------------------------------------
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Use plane wave basis
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---------------------------------------------------------
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ELEMENT NATOM XC
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Si 1
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H 2
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---------------------------------------------------------
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Initial plane wave basis and FFT box
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---------------------------------------------------------
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DONE(0.373599 SEC) : INIT PLANEWAVE
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DONE(0.725854 SEC) : LOCAL POTENTIAL
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DONE(0.825578 SEC) : NON-LOCAL POTENTIAL
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MEMORY FOR PSI (MB) : 30.921
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DONE(0.914662 SEC) : INIT BASIS
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-------------------------------------------
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SELF-CONSISTENT :
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-------------------------------------------
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START CHARGE : atomic
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DONE(3.68617 SEC) : INIT SCF
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* * * * * *
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<< Start SCF iteration.
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ITER TMAG AMAG ETOT/eV EDIFF/eV DRHO TIME/s
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DS1 2.00e+00 2.03e+00 -1.34430231e+02 0.00000000e+00 3.9191e-01 14.62
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DS2 2.00e+00 2.02e+00 -1.34775372e+02 -3.45141827e-01 9.7737e-02 10.50
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DS3 2.00e+00 2.02e+00 -1.35111314e+02 -3.35941751e-01 6.5112e-03 15.38
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DS4 2.00e+00 2.02e+00 -1.35170475e+02 -5.91607382e-02 1.5503e-03 26.84
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DS5 2.00e+00 2.02e+00 -1.35186232e+02 -1.57568707e-02 1.7038e-04 20.76
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DS6 2.00e+00 2.02e+00 -1.35188302e+02 -2.07018353e-03 1.5779e-05 26.53
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DS7 2.00e+00 2.02e+00 -1.35188101e+02 2.01251562e-04 5.6585e-06 13.65
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DS8 2.00e+00 2.02e+00 -1.35188148e+02 -4.72056440e-05 2.2478e-07 14.42
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DS9 2.00e+00 2.02e+00 -1.35188152e+02 -4.09432453e-06 7.8883e-08 12.36
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DS10 2.00e+00 2.02e+00 -1.35188153e+02 -1.47620397e-06 4.3864e-09 9.45
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>> Leave SCF iteration.
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* * * * * *
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TIME STATISTICS
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-----------------------------------------------------------------------------
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CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
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-----------------------------------------------------------------------------
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total 170.93 15 11.40 100.00
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Driver reading 0.02 1 0.02 0.01
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Input_Conv Convert 0.00 1 0.00 0.00
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Driver driver_line 170.91 1 170.91 99.99
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UnitCell check_tau 0.00 1 0.00 0.00
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PW_Basis_Sup setuptransform 0.06 1 0.06 0.03
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PW_Basis_Sup distributeg 0.05 1 0.05 0.03
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mymath heapsort 0.10 3 0.03 0.06
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PW_Basis_K setuptransform 0.04 1 0.04 0.03
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PW_Basis_K distributeg 0.04 1 0.04 0.02
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PW_Basis setup_struc_factor 0.06 1 0.06 0.03
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ppcell_vnl init 0.01 1 0.01 0.01
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ppcell_vl init_vloc 0.21 1 0.21 0.12
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ppcell_vnl init_vnl 0.10 1 0.10 0.06
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WF_atomic init_at_1 0.09 1 0.09 0.05
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wavefunc wfcinit 0.00 1 0.00 0.00
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Ions opt_ions 169.89 1 169.89 99.39
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ESolver_KS_PW runner 169.22 1 169.22 99.00
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ESolver_KS_PW before_scf 2.77 1 2.77 1.62
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H_Ewald_pw compute_ewald 0.02 1 0.02 0.01
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Charge set_rho_core 0.00 1 0.00 0.00
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Charge atomic_rho 1.18 2 0.59 0.69
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PW_Basis_Sup recip2real 9.56 122 0.08 5.59
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PW_Basis_Sup gathers_scatterp 4.46 122 0.04 2.61
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Potential init_pot 2.27 1 2.27 1.33
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Potential update_from_charge 23.35 11 2.12 13.66
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Potential cal_fixed_v 0.09 1 0.09 0.05
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PotLocal cal_fixed_v 0.09 1 0.09 0.05
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Potential cal_v_eff 23.18 11 2.11 13.56
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H_Hartree_pw v_hartree 2.15 11 0.20 1.26
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PW_Basis_Sup real2recip 11.37 154 0.07 6.65
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PW_Basis_Sup gatherp_scatters 5.94 154 0.04 3.48
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PotXC cal_v_eff 20.80 11 1.89 12.17
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XC_Functional v_xc 20.70 11 1.88 12.11
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Potential interpolate_vrs 0.08 11 0.01 0.05
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Charge_Mixing init_mixing 0.00 1 0.00 0.00
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ESolver_KS_PW hamilt2density 136.57 10 13.66 79.90
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HSolverPW solve 136.42 10 13.64 79.81
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Nonlocal getvnl 0.47 20 0.02 0.28
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pp_cell_vnl getvnl 0.47 20 0.02 0.28
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Structure_Factor get_sk 0.07 28 0.00 0.04
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WF_atomic atomic_wfc 0.08 2 0.04 0.05
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Diago_DavSubspace diag_once 122.67 20 6.13 71.76
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Diago_DavSubspace first 24.52 20 1.23 14.34
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DavSubspace hpsi_func 110.08 186 0.59 64.40
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Operator hPsi 109.69 186 0.59 64.17
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Operator EkineticPW 0.87 186 0.00 0.51
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Operator VeffPW 106.68 186 0.57 62.41
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PW_Basis_K recip2real 61.85 1675 0.04 36.19
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PW_Basis_K gathers_scatterp 21.52 1675 0.01 12.59
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PW_Basis_K real2recip 45.62 1375 0.03 26.69
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PW_Basis_K gatherp_scatters 12.75 1375 0.01 7.46
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Operator NonlocalPW 2.14 186 0.01 1.25
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Nonlocal add_nonlocal_pp 1.19 186 0.01 0.70
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Diago_DavSubspace cal_elem 3.69 186 0.02 2.16
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Diago_DavSubspace diag_zhegvx 0.13 186 0.00 0.08
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Diago_DavSubspace cal_grad 93.08 166 0.56 54.46
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Diago_DavSubspace check_update 0.00 166 0.00 0.00
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Diago_DavSubspace last 1.52 34 0.04 0.89
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Diago_DavSubspace refresh 0.48 14 0.03 0.28
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ElecStatePW psiToRho 12.04 10 1.20 7.04
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Charge_Mixing get_drho 2.91 10 0.29 1.70
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Charge_Mixing inner_product_recip_rho 0.09 10 0.01 0.05
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Charge mix_rho 3.61 9 0.40 2.11
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Charge Broyden_mixing 0.58 9 0.06 0.34
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Charge_Mixing inner_product_recip_hartree 0.48 72 0.01 0.28
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ESolver_KS_PW after_scf 1.94 1 1.94 1.14
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ModuleIO write_rhog 1.06 1 1.06 0.62
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Forces cal_force_loc 0.12 1 0.12 0.07
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Forces cal_force_ew 0.05 1 0.05 0.03
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Forces cal_force_nl 0.12 1 0.12 0.07
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FS_Nonlocal_tools cal_becp 0.06 2 0.03 0.04
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FS_Nonlocal_tools cal_dbecp_f 0.06 6 0.01 0.03
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Forces cal_force_cc 0.00 1 0.00 0.00
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Forces cal_force_scc 0.38 1 0.38 0.22
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ModuleIO write_istate_info 0.00 1 0.00 0.00
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-----------------------------------------------------------------------------
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START Time : Thu Oct 24 12:09:59 2024
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FINISH Time : Thu Oct 24 12:12:50 2024
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TOTAL Time : 171
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SEE INFORMATION IN : OUT.abacus/

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