From 90adf7768984ab6533531b2e3e4b5e25df2adc5f Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Wed, 3 Dec 2025 14:58:47 +0800 Subject: [PATCH 1/3] Feature: tools for selective dynamics with ABACUS + Phonopy --- tools/README.md | 11 + tools/selective_dynamics/README.md | 105 + tools/selective_dynamics/example/FORCE_SETS | 62 + tools/selective_dynamics/example/STRU | 46 + tools/selective_dynamics/example/config.yaml | 65 + tools/selective_dynamics/example/mesh.yaml | 26131 ++++++++++++++++ tools/selective_dynamics/example/phonopy.yaml | 74 + .../example/phonopy_disp.yaml | 106 + .../example/thermal_properties.yaml | 6021 ++++ .../selective_dynamics/selective_dynamics.py | 254 + 10 files changed, 32875 insertions(+) create mode 100644 tools/selective_dynamics/README.md create mode 100644 tools/selective_dynamics/example/FORCE_SETS create mode 100644 tools/selective_dynamics/example/STRU create mode 100644 tools/selective_dynamics/example/config.yaml create mode 100644 tools/selective_dynamics/example/mesh.yaml create mode 100644 tools/selective_dynamics/example/phonopy.yaml create mode 100644 tools/selective_dynamics/example/phonopy_disp.yaml create mode 100644 tools/selective_dynamics/example/thermal_properties.yaml create mode 100755 tools/selective_dynamics/selective_dynamics.py diff --git a/tools/README.md b/tools/README.md index 2223589f03..a3ce30b113 100644 --- a/tools/README.md +++ b/tools/README.md @@ -1,14 +1,25 @@ SIAB: codes to generate numerical atomic orbitals. + molden: generate molden style file for Multiwfn analysis. plot-tools: band structure, dos and pdos, dipole and adsorption. + rt-tddft-tools: tools for real-time tddft. + average_pot: python script used to calculate and plot the average electrostatic potential. + stm: generate figures related to Scanning tunneling microscope technique. generate_orbital.sh: script used to generate numerical atomic orbitals (NAO). + opt_abfs_bash: related to generating NAO basis set. + opt_lcao_bash: related to generating NAO basis set. + opt_orb_pytorch: related to generating NAO basis set. + opt_orb_pytorch_dpsi: related to generating NAO basis set. + qo: generate quasiatomic orbital (qo). + +selective_dynamics: used to do selective dynamics with ABACUS + Phonopy. \ No newline at end of file diff --git a/tools/selective_dynamics/README.md b/tools/selective_dynamics/README.md new file mode 100644 index 0000000000..eef94a6f85 --- /dev/null +++ b/tools/selective_dynamics/README.md @@ -0,0 +1,105 @@ +# Selective Dynamics for ABACUS+Phonopy + +## Requirements + +- [ase-abacus](https://gitlab.com/1041176461/ase-abacus) +- [Phonopy](https://github.com/phonopy/phonopy) + +## Usage + +### Setting + +There is a setting file named `config.yaml`: +```yaml +origin_structure: 'STRU' # the original structure +selected_indices: [18, 19] # the atom index that you concerned about, start from 0 +tasks_per_batch: 12 # how much jobs per batch +wait_time: 600 # s, sleep time between batches + +setting_conf: | + SYMMETRY = .FALSE. + DIM = 1 1 1 + DISPLACEMENT_DISTANCE = 0.03 + +mesh.conf: | + DIM = 1 1 1 + MESH = 31 31 31 + TMAX = 2000 + TSTEP = 2 + +input: | + INPUT_PARAMETERS + #Parameters (1.General) + suffix phonon + calculation scf + symmetry 1 + nspin 1 + pseudo_dir /fs2/home/chenkg/2_liuyu/3_abacus/PP_ORB/pseudo + orbital_dir /fs2/home/chenkg/2_liuyu/3_abacus/PP_ORB/efficiency + kpoint_file ../KPT + + #Parameters (2.Iteration) + ecutwfc 100 + scf_thr 1e-8 + scf_nmax 100 + + #Parameters (3.Basis) + basis_type lcao + ks_solver genelpa + gamma_only 0 + + #Parameters (4.Smearing) + smearing_method gaussian + smearing_sigma 0.001 + + #Parameters (5.Mixing) + mixing_type broyden + mixing_beta 0.7 + + cal_force 1 + cal_stress 1 + +kpt: | + K_POINTS + 0 + Gamma + 5 5 1 0 0 0 + +job_script: | + #!/bin/bash + #SBATCH -p cp6 + #SBATCH -N 1 + #SBATCH -J abacus + #SBATCH -n 28 + + source /fs2/home/chenkg/2_liuyu/3_abacus/abacus_env.sh + export OMP_NUM_THREADS=28 + + mpirun -n 1 abacus +``` + +- origin_structure: The `STRU` filename, which contains both the fixed atoms and the free atoms. +- selected_indices: The indexs of the free atoms. Note that the index starts from 0. +- tasks_per_batch: How much jobs submitted per batch. +- wait_time: Sleep time between batches, the unit is second. +- setting_conf: The `setting.conf` file for Phonopy. +- mesh.conf: The `mesh.conf` file for Phonopy. +- input: The `INPUT` file for ABACUS. +- kpt: The `KPT` file for ABACUS. +- job_script: The script used to submit jobs. + +### Submit jobs + +Use the following command +```bash +python3 path_to_selective_dynamics.py --submit +``` +to generate displaced structures and submit jobs. + +### Postprocess + +Use the following command +```bash +python3 path_to_selective_dynamics.py --post +``` +to generate `FORCE_SETS` and results of phonon calculations. diff --git a/tools/selective_dynamics/example/FORCE_SETS b/tools/selective_dynamics/example/FORCE_SETS new file mode 100644 index 0000000000..19e26ebd1c --- /dev/null +++ b/tools/selective_dynamics/example/FORCE_SETS @@ -0,0 +1,62 @@ +2 +12 + +1 + 0.0149999999999997 -0.0259807621135333 0.0000000000000000 + 0.0237018506 -0.0443837983 4.6170588819 + -0.0237018506 0.0443837983 -4.6170588819 + +1 + -0.0149999999999997 0.0259807621135333 0.0000000000000000 + -0.0265865716 0.0427183038 4.6170588819 + 0.0265865716 -0.0427183038 -4.6170588819 + +1 + 0.0149999999999997 0.0259807621135333 0.0000000000000000 + 0.0265865717 0.0427183036 4.6170588822 + -0.0265865717 -0.0427183036 -4.6170588822 + +1 + -0.0149999999999997 -0.0259807621135333 0.0000000000000000 + -0.0237018502 -0.0443837983 4.6170588821 + 0.0237018502 0.0443837983 -4.6170588821 + +1 + 0.0000000000000000 0.0000000000000000 0.0300000000000000 + 0.0000000000 0.0000000000 3.2278781929 + 0.0000000000 0.0000000000 -3.2278781929 + +1 + 0.0000000000000000 0.0000000000000000 -0.0300000000000000 + 0.0000000000 0.0000000000 5.8048931631 + 0.0000000000 0.0000000000 -5.8048931631 + +2 + 0.0149999999999997 -0.0259807621135333 0.0000000000000000 + -0.0161713742 0.0279335705 4.6172988628 + 0.0161713742 -0.0279335705 -4.6172988628 + +2 + -0.0149999999999997 0.0259807621135333 0.0000000000000000 + 0.0161054946 -0.0279716061 4.6172988630 + -0.0161054946 0.0279716061 -4.6172988629 + +2 + 0.0149999999999997 0.0259807621135333 0.0000000000000000 + -0.0161054946 -0.0279716062 4.6172988628 + 0.0161054946 0.0279716062 -4.6172988628 + +2 + -0.0149999999999997 -0.0259807621135333 0.0000000000000000 + 0.0161713742 0.0279335705 4.6172988628 + -0.0161713742 -0.0279335705 -4.6172988627 + +2 + 0.0000000000000000 0.0000000000000000 0.0300000000000000 + 0.0000000000 0.0000000000 5.8781504371 + 0.0000000000 0.0000000000 -5.8781504371 + +2 + 0.0000000000000000 0.0000000000000000 -0.0300000000000000 + 0.0000000000 0.0000000000 3.1693579055 + 0.0000000000 0.0000000000 -3.1693579055 diff --git a/tools/selective_dynamics/example/STRU b/tools/selective_dynamics/example/STRU new file mode 100644 index 0000000000..800327101a --- /dev/null +++ b/tools/selective_dynamics/example/STRU @@ -0,0 +1,46 @@ +ATOMIC_SPECIES +C 12.01 C.upf +O 16 O.upf + +NUMERICAL_ORBITAL +C_gga_8au_100Ry_2s2p1d.orb +O_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.889727000000 + +LATTICE_VECTORS +3.700890000000 -6.410129513223 0.000000000000 +3.700890000000 6.410129513223 0.000000000000 +0.000000000000 0.000000000000 15.000000000000 + +ATOMIC_POSITIONS +Direct + +C +0 +19 +0.111111111111 0.222222222222 0.500000000000 +0.111111111111 0.555555555556 0.500000000000 +0.111111111111 0.888888888889 0.500000000000 +0.444444444444 0.222222222222 0.500000000000 +0.444444444444 0.555555555556 0.500000000000 +0.444444444444 0.888888888889 0.500000000000 +0.777777777778 0.222222222222 0.500000000000 +0.777777777778 0.555555555556 0.500000000000 +0.777777777778 0.888888888889 0.500000000000 +0.222222222222 0.111111111111 0.500000000000 +0.222222222222 0.444444444444 0.500000000000 +0.222222222222 0.777777777778 0.500000000000 +0.555555555556 0.111111111111 0.500000000000 +0.555555555556 0.444444444444 0.500000000000 +0.555555555556 0.777777777778 0.500000000000 +0.888888888889 0.111111111111 0.500000000000 +0.888888888889 0.444444444444 0.500000000000 +0.888888888889 0.777777777778 0.500000000000 +0.888888888889 0.777777777778 0.620000000000 + +O +0 +1 +0.888888888889 0.777777777778 0.698000000000 diff --git a/tools/selective_dynamics/example/config.yaml b/tools/selective_dynamics/example/config.yaml new file mode 100644 index 0000000000..3d9cc83945 --- /dev/null +++ b/tools/selective_dynamics/example/config.yaml @@ -0,0 +1,65 @@ +origin_structure: 'STRU' # the original structure +selected_indices: [18, 19] # the atom index that you concerned about, start from 0 +tasks_per_batch: 12 # how much jobs per batch +wait_time: 600 # s, sleep time between batches + +setting.conf: | + SYMMETRY = .FALSE. + DIM = 1 1 1 + DISPLACEMENT_DISTANCE = 0.03 + +mesh.conf: | + DIM = 1 1 1 + MESH = 31 31 31 + TMAX = 2000 + TSTEP = 2 + +input: | + INPUT_PARAMETERS + #Parameters (1.General) + suffix phonon + calculation scf + symmetry 1 + nspin 1 + pseudo_dir /fs2/home/chenkg/2_liuyu/3_abacus/PP_ORB/pseudo + orbital_dir /fs2/home/chenkg/2_liuyu/3_abacus/PP_ORB/efficiency + kpoint_file ../KPT + + #Parameters (2.Iteration) + ecutwfc 100 + scf_thr 1e-8 + scf_nmax 100 + + #Parameters (3.Basis) + basis_type lcao + ks_solver genelpa + gamma_only 0 + + #Parameters (4.Smearing) + smearing_method gaussian + smearing_sigma 0.001 + + #Parameters (5.Mixing) + mixing_type broyden + mixing_beta 0.7 + + cal_force 1 + cal_stress 1 + +kpt: | + K_POINTS + 0 + Gamma + 5 5 1 0 0 0 + +job_script: | + #!/bin/bash + #SBATCH -p cp6 + #SBATCH -N 1 + #SBATCH -J abacus + #SBATCH -n 28 + + source /fs2/home/chenkg/2_liuyu/3_abacus/abacus_env.sh + export OMP_NUM_THREADS=28 + + mpirun -n 1 abacus \ No newline at end of file diff --git a/tools/selective_dynamics/example/mesh.yaml b/tools/selective_dynamics/example/mesh.yaml new file mode 100644 index 0000000000..0582189257 --- /dev/null +++ b/tools/selective_dynamics/example/mesh.yaml @@ -0,0 +1,26131 @@ +mesh: 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+ - # 5 + frequency: 1.0178504780 + - # 6 + frequency: 54.3622644343 + +- q-position: [ 0.3225806, 0.3225806, 0.4838710 ] + distance_from_gamma: 0.049182067 + weight: 12 + band: + - # 1 + frequency: -9.8260788513 + - # 2 + frequency: -9.8260788513 + - # 3 + frequency: -0.6730184894 + - # 4 + frequency: 1.0178504780 + - # 5 + frequency: 1.0178504780 + - # 6 + frequency: 54.3622644343 diff --git a/tools/selective_dynamics/example/phonopy.yaml b/tools/selective_dynamics/example/phonopy.yaml new file mode 100644 index 0000000000..aceeee1b4e --- /dev/null +++ b/tools/selective_dynamics/example/phonopy.yaml @@ -0,0 +1,74 @@ +phonopy: + version: "2.38.0" + calculator: abacus + frequency_unit_conversion_factor: 21.490680 + symmetry_tolerance: 1.00000e-05 + configuration: + dim: "1 1 1" + mesh: "31 31 31" + tmax: "2000" + tstep: "2" + tprop: ".true." + +physical_unit: + atomic_mass: "AMU" + length: "au" + force: "eV/angstrom" + force_constants: "eV/angstrom.au" + +space_group: + type: "P6mm" + number: 183 + Hall_symbol: "P 6 -2" + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a + - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] + mass: 12.010700 + - symbol: O # 2 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] + mass: 15.999400 + reciprocal_lattice: # without 2pi + - [ 0.071493203766310, -0.041276620439707, 0.000000000000000 ] # a* + - [ 0.071493203766310, 0.041276620439707, 0.000000000000000 ] # b* + - [ 0.000000000000000, 0.000000000000000, 0.035278464384890 ] # c* + +unit_cell: + lattice: + - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a + - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: O # 2 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] + mass: 15.999400 + reduced_to: 2 + +supercell: + lattice: + - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a + - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: O # 2 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] + mass: 15.999400 + reduced_to: 2 diff --git a/tools/selective_dynamics/example/phonopy_disp.yaml b/tools/selective_dynamics/example/phonopy_disp.yaml new file mode 100644 index 0000000000..1528131f7a --- /dev/null +++ b/tools/selective_dynamics/example/phonopy_disp.yaml @@ -0,0 +1,106 @@ +phonopy: + version: "2.38.0" + calculator: abacus + frequency_unit_conversion_factor: 15.633302 + symmetry_tolerance: 1.00000e-05 + configuration: + symmetry: ".FALSE." + dim: "1 1 1" + displacement_distance: "0.03" + cell_filename: "A.stru" + create_displacements: ".true." + calculator: "abacus" + +physical_unit: + atomic_mass: "AMU" + length: "au" + +supercell_matrix: +- [ 1, 0, 0 ] +- [ 0, 1, 0 ] +- [ 0, 0, 1 ] + +primitive_cell: + lattice: + - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a + - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] + mass: 12.010700 + - symbol: O # 2 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] + mass: 15.999400 + reciprocal_lattice: # without 2pi + - [ 0.071493203766310, -0.041276620439707, 0.000000000000000 ] # a* + - [ 0.071493203766310, 0.041276620439707, 0.000000000000000 ] # b* + - [ 0.000000000000000, 0.000000000000000, 0.035278464384890 ] # c* + +unit_cell: + lattice: + - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a + - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: O # 2 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] + mass: 15.999400 + reduced_to: 2 + +supercell: + lattice: + - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a + - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b + - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c + points: + - symbol: C # 1 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] + mass: 12.010700 + reduced_to: 1 + - symbol: O # 2 + coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] + mass: 15.999400 + reduced_to: 2 + +displacements: +- atom: 1 + displacement: + [ 0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] +- atom: 1 + displacement: + [ -0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] +- atom: 1 + displacement: + [ 0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] +- atom: 1 + displacement: + [ -0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] +- atom: 1 + displacement: + [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ] +- atom: 1 + displacement: + [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ] +- atom: 2 + displacement: + [ 0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] +- atom: 2 + displacement: + [ -0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] +- atom: 2 + displacement: + [ 0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] +- atom: 2 + displacement: + [ -0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] +- atom: 2 + displacement: + [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ] +- atom: 2 + displacement: + [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ] diff --git a/tools/selective_dynamics/example/thermal_properties.yaml b/tools/selective_dynamics/example/thermal_properties.yaml new file mode 100644 index 0000000000..c1227a35e0 --- /dev/null +++ b/tools/selective_dynamics/example/thermal_properties.yaml @@ -0,0 +1,6021 @@ +# Thermal properties / unit cell (natom) + +unit: + temperature: K + free_energy: kJ/mol + entropy: J/K/mol + heat_capacity: J/K/mol + +natom: 2 +cutoff_frequency: 0.00000 +num_modes: 178746 +num_integrated_modes: 89373 + +zero_point_energy: 11.2522817 + +thermal_properties: +- temperature: 0.0000000 + free_energy: 11.2522817 + entropy: 0.0000000 + heat_capacity: 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84.9091408 + heat_capacity: 23.8474169 + energy: 51.9437901 + +- temperature: 1992.0000000 + free_energy: -117.1952423 + entropy: 84.9330970 + heat_capacity: 23.8494372 + energy: 51.9914870 + +- temperature: 1994.0000000 + free_energy: -117.3651324 + entropy: 84.9570312 + heat_capacity: 23.8514521 + energy: 52.0391879 + +- temperature: 1996.0000000 + free_energy: -117.5350704 + entropy: 84.9809435 + heat_capacity: 23.8534616 + energy: 52.0868928 + +- temperature: 1998.0000000 + free_energy: -117.7050562 + entropy: 85.0048338 + heat_capacity: 23.8554657 + energy: 52.1346017 + +- temperature: 2000.0000000 + free_energy: -117.8750897 + entropy: 85.0287022 + heat_capacity: 23.8574645 + energy: 52.1823147 diff --git a/tools/selective_dynamics/selective_dynamics.py b/tools/selective_dynamics/selective_dynamics.py new file mode 100755 index 0000000000..076bcdb944 --- /dev/null +++ b/tools/selective_dynamics/selective_dynamics.py @@ -0,0 +1,254 @@ +#!/usr/bin/env python3 +import os +import re +import sys +import glob +import time +import yaml +import shutil +import subprocess +from ase import Atoms +from ase.io import read, write + + +def split_poscar_with_index(input_file, selected_indices, output1, output2): + + atoms = read(input_file, verbose=True) + pp = atoms.info["pp"] + basis = atoms.info["basis"] + + for i, atom in enumerate(atoms): + atom.tag = i + + atoms1 = atoms[selected_indices] + + + remaining_indices = [i for i in range(len(atoms)) if i not in selected_indices] + atoms2 = atoms[remaining_indices] + + + write(output1, atoms1, format='abacus', pp=pp, basis=basis) + write(output2, atoms2, format='abacus', pp=pp, basis=basis) + + print(f" Success! \n A.stru: {len(atoms1)} atoms\n B.stru: {len(atoms2)} atoms\n") + return selected_indices, remaining_indices, pp, basis + + +def merge_poscar_by_index(file1, file2, indices1, indices2, pp, basis, output_file): + + atoms1 = read(file1) + atoms2 = read(file2) + + + total_atoms = len(atoms1) + len(atoms2) + merged_atoms = [None] * total_atoms + + for i, idx in enumerate(indices1): + merged_atoms[idx] = atoms1[i] + + for i, idx in enumerate(indices2): + merged_atoms[idx] = atoms2[i] + + + cell = atoms2.get_cell() + pbc = atoms2.get_pbc() + + positions = [atom.position for atom in merged_atoms] + symbols = [atom.symbol for atom in merged_atoms] + + merged = Atoms(symbols=symbols, positions=positions, cell=cell, pbc=pbc) + + write(output_file, merged, format='abacus', pp=pp, basis=basis) + print(f"success! total {len(merged)} atoms") + + +def parse_forces_from_file(indices, file_path="running_scf.log"): + + with open(file_path, 'r', encoding='utf-8') as f: + contents = f.read() + + lines = contents.split('\n') + + start_index = -1 + for i, line in enumerate(lines): + if "#TOTAL-FORCE (eV/Angstrom)#" in line: + start_index = i+4 + break + + results = [] + for i in indices: + results.append(lines[start_index+i]) + + result_text = '\n'.join(results) + return result_text + + +def load_config(config_file="config.yaml"): + + with open(config_file, 'r', encoding='utf-8') as f: + return yaml.safe_load(f) + +def submit_jobs(): + + # loading settings + config = load_config() + + # split structure into A and B + origin_structure = config['origin_structure'] + selected_indices = config['selected_indices'] + indices1, indices2, pp, basis = split_poscar_with_index(origin_structure, selected_indices, + 'A.stru', 'B.stru') + + + # setting.conf for phonopy + setting_conf_content = config['setting.conf'] + with open("setting.conf", "w", encoding="utf-8") as f: + f.write(setting_conf_content) + + + # generate perturbed structures + result = subprocess.run("phonopy setting.conf --abacus -d -c A.stru", + shell=True, capture_output=True, text=True) + print(result.stdout) + + + all_files = sorted(glob.glob("STRU-*")) + TOTAL_TASKS = len(all_files) + TASKS_PER_BATCH = config['tasks_per_batch'] + WAIT_TIME = config['wait_time'] + TOTAL_BATCHES = (TOTAL_TASKS + TASKS_PER_BATCH - 1) // TASKS_PER_BATCH + print(f' TOTAL_TASKS = {TOTAL_TASKS}\n TASKS_PER_BATCH = {TASKS_PER_BATCH}\n TOTAL_BATCHES = {TOTAL_BATCHES}\n') + + + # job script + job_script_content = config['job_script'] + with open("job.sh", "w", encoding="utf-8") as f: + f.write(job_script_content) + os.chmod("job.sh", 0o755) + + # KPT + kpt_content = config['kpt'] + with open("KPT", "w", encoding="utf-8") as f: + f.write(kpt_content) + + input_content = config['input'] + + num_digits = len(str(TOTAL_TASKS)) + for batch in range(1, TOTAL_BATCHES + 1): + print("-" * 30) + print(f"Current batch: {batch}/{TOTAL_BATCHES}") + print("-" * 30) + + for task in range(1, TASKS_PER_BATCH + 1): + index = task - 1 + (batch - 1) * TASKS_PER_BATCH + + if index >= TOTAL_TASKS: + break + + + new_index = f"{index+1:0{num_digits+1}d}" + + dir_name = f"job_{new_index}" + os.makedirs(dir_name, exist_ok=True) + os.chdir(dir_name) + + + # STRU + perturbed_stru = f"../{all_files[index]}" + merge_poscar_by_index(perturbed_stru, '../B.stru', indices1, indices2, + pp, basis, 'STRU') + + # INPUT + with open("INPUT", "w") as f: + f.write(input_content) + + + # submit job + try: + result = subprocess.run(["sbatch", "../job.sh"], + check=True, capture_output=True, text=True) + print(f"submit job: {new_index}") + except subprocess.CalledProcessError as e: + print(f"Failed - {e}") + + os.chdir("..") + + # sleep if not the last batch + if batch < TOTAL_BATCHES: + print(f"wait {WAIT_TIME} seconds...") + time.sleep(WAIT_TIME) + + print("-" * 30) + + print("All job submitted!") + print("-" * 30) + +def postprocess(): + + # loading settings + config = load_config() + + selected_indices = config['selected_indices'] + natom = len(selected_indices) + + all_files = sorted(glob.glob("STRU-*")) + TOTAL_TASKS = len(all_files) + num_digits = len(str(TOTAL_TASKS)) + + for task in range(1, TOTAL_TASKS + 1): + + new_index = f"{task:0{num_digits+1}d}" + dir_name = f"job_{new_index}" + os.chdir(dir_name) + + out_folders = glob.glob("OUT.*") + out_folder = out_folders[0] + os.chdir(out_folder) + + atom_forces = parse_forces_from_file(selected_indices) + + # phonon.log + log = f"""TOTAL ATOM NUMBER = {natom} + + #TOTAL-FORCE (eV/Angstrom)# + ------------------------------------------------------------------------- + Atoms Force_x Force_y Force_z + -------------------------------------------------------------------------\n""" + + with open("phonon.log", "w") as f: + f.write(log) + f.write(str(atom_forces)) + f.write("\n -------------------------------------------------------------------------") + + + os.chdir("../..") + + result = subprocess.run("phonopy -f job_*/OUT*/phonon.log", + shell=True, check=True, capture_output=True, text=True) + + + mesh_content = config['mesh.conf'] + with open("mesh.conf", "w") as f: + f.write(mesh_content) + + result = subprocess.run("phonopy -t mesh.conf", + shell=True, check=True, capture_output=True, text=True) + + + + +def main(): + if len(sys.argv) != 2: + print("usage: python3 selective_dynamics.py --submit") + print("usage: python3 selective_dynamics.py --post") + sys.exit(1) + + if sys.argv[1] == "--submit": + submit_jobs() + elif sys.argv[1] == "--post": + postprocess() + else: + print(f"No such parameter: {sys.argv[1]}") + +if __name__ == "__main__": + main() \ No newline at end of file From cec51e08165517b22de3ada8494fa5db2aeb0a50 Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Wed, 3 Dec 2025 16:18:57 +0800 Subject: [PATCH 2/3] delete useless example --- tools/selective_dynamics/example/FORCE_SETS | 62 - tools/selective_dynamics/example/STRU | 46 - tools/selective_dynamics/example/config.yaml | 65 - tools/selective_dynamics/example/mesh.yaml | 26131 ---------------- tools/selective_dynamics/example/phonopy.yaml | 74 - .../example/phonopy_disp.yaml | 106 - .../example/thermal_properties.yaml | 6021 ---- 7 files changed, 32505 deletions(-) delete mode 100644 tools/selective_dynamics/example/FORCE_SETS delete mode 100644 tools/selective_dynamics/example/STRU delete mode 100644 tools/selective_dynamics/example/config.yaml delete mode 100644 tools/selective_dynamics/example/mesh.yaml delete mode 100644 tools/selective_dynamics/example/phonopy.yaml delete mode 100644 tools/selective_dynamics/example/phonopy_disp.yaml delete mode 100644 tools/selective_dynamics/example/thermal_properties.yaml diff --git a/tools/selective_dynamics/example/FORCE_SETS b/tools/selective_dynamics/example/FORCE_SETS deleted file mode 100644 index 19e26ebd1c..0000000000 --- a/tools/selective_dynamics/example/FORCE_SETS +++ /dev/null @@ -1,62 +0,0 @@ -2 -12 - -1 - 0.0149999999999997 -0.0259807621135333 0.0000000000000000 - 0.0237018506 -0.0443837983 4.6170588819 - -0.0237018506 0.0443837983 -4.6170588819 - -1 - -0.0149999999999997 0.0259807621135333 0.0000000000000000 - -0.0265865716 0.0427183038 4.6170588819 - 0.0265865716 -0.0427183038 -4.6170588819 - -1 - 0.0149999999999997 0.0259807621135333 0.0000000000000000 - 0.0265865717 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-0.0259807621135333 0.0000000000000000 - 0.0161713742 0.0279335705 4.6172988628 - -0.0161713742 -0.0279335705 -4.6172988627 - -2 - 0.0000000000000000 0.0000000000000000 0.0300000000000000 - 0.0000000000 0.0000000000 5.8781504371 - 0.0000000000 0.0000000000 -5.8781504371 - -2 - 0.0000000000000000 0.0000000000000000 -0.0300000000000000 - 0.0000000000 0.0000000000 3.1693579055 - 0.0000000000 0.0000000000 -3.1693579055 diff --git a/tools/selective_dynamics/example/STRU b/tools/selective_dynamics/example/STRU deleted file mode 100644 index 800327101a..0000000000 --- a/tools/selective_dynamics/example/STRU +++ /dev/null @@ -1,46 +0,0 @@ -ATOMIC_SPECIES -C 12.01 C.upf -O 16 O.upf - -NUMERICAL_ORBITAL -C_gga_8au_100Ry_2s2p1d.orb -O_gga_6au_100Ry_2s2p1d.orb - -LATTICE_CONSTANT -1.889727000000 - -LATTICE_VECTORS -3.700890000000 -6.410129513223 0.000000000000 -3.700890000000 6.410129513223 0.000000000000 -0.000000000000 0.000000000000 15.000000000000 - -ATOMIC_POSITIONS -Direct - -C -0 -19 -0.111111111111 0.222222222222 0.500000000000 -0.111111111111 0.555555555556 0.500000000000 -0.111111111111 0.888888888889 0.500000000000 -0.444444444444 0.222222222222 0.500000000000 -0.444444444444 0.555555555556 0.500000000000 -0.444444444444 0.888888888889 0.500000000000 -0.777777777778 0.222222222222 0.500000000000 -0.777777777778 0.555555555556 0.500000000000 -0.777777777778 0.888888888889 0.500000000000 -0.222222222222 0.111111111111 0.500000000000 -0.222222222222 0.444444444444 0.500000000000 -0.222222222222 0.777777777778 0.500000000000 -0.555555555556 0.111111111111 0.500000000000 -0.555555555556 0.444444444444 0.500000000000 -0.555555555556 0.777777777778 0.500000000000 -0.888888888889 0.111111111111 0.500000000000 -0.888888888889 0.444444444444 0.500000000000 -0.888888888889 0.777777777778 0.500000000000 -0.888888888889 0.777777777778 0.620000000000 - -O -0 -1 -0.888888888889 0.777777777778 0.698000000000 diff --git a/tools/selective_dynamics/example/config.yaml b/tools/selective_dynamics/example/config.yaml deleted file mode 100644 index 3d9cc83945..0000000000 --- a/tools/selective_dynamics/example/config.yaml +++ /dev/null @@ -1,65 +0,0 @@ -origin_structure: 'STRU' # the original structure -selected_indices: [18, 19] # the atom index that you concerned about, start from 0 -tasks_per_batch: 12 # how much jobs per batch -wait_time: 600 # s, sleep time between batches - -setting.conf: | - SYMMETRY = .FALSE. - DIM = 1 1 1 - DISPLACEMENT_DISTANCE = 0.03 - -mesh.conf: | - DIM = 1 1 1 - MESH = 31 31 31 - TMAX = 2000 - TSTEP = 2 - -input: | - INPUT_PARAMETERS - #Parameters (1.General) - suffix phonon - calculation scf - symmetry 1 - nspin 1 - pseudo_dir /fs2/home/chenkg/2_liuyu/3_abacus/PP_ORB/pseudo - orbital_dir /fs2/home/chenkg/2_liuyu/3_abacus/PP_ORB/efficiency - kpoint_file ../KPT - - #Parameters (2.Iteration) - ecutwfc 100 - scf_thr 1e-8 - scf_nmax 100 - - #Parameters (3.Basis) - basis_type lcao - ks_solver genelpa - gamma_only 0 - - #Parameters (4.Smearing) - smearing_method gaussian - smearing_sigma 0.001 - - #Parameters (5.Mixing) - mixing_type broyden - mixing_beta 0.7 - - cal_force 1 - cal_stress 1 - -kpt: | - K_POINTS - 0 - Gamma - 5 5 1 0 0 0 - -job_script: | - #!/bin/bash - #SBATCH -p cp6 - #SBATCH -N 1 - #SBATCH -J abacus - #SBATCH -n 28 - - source /fs2/home/chenkg/2_liuyu/3_abacus/abacus_env.sh - export OMP_NUM_THREADS=28 - - mpirun -n 1 abacus \ No newline at end of file diff --git a/tools/selective_dynamics/example/mesh.yaml b/tools/selective_dynamics/example/mesh.yaml deleted file mode 100644 index 0582189257..0000000000 --- a/tools/selective_dynamics/example/mesh.yaml +++ /dev/null @@ -1,26131 +0,0 @@ -mesh: [ 31, 31, 31 ] -nqpoint: 1536 -reciprocal_lattice: -- [ 0.07149320, -0.04127662, 0.00000000 ] # a* -- [ 0.07149320, 0.04127662, 0.00000000 ] # b* -- [ 0.00000000, 0.00000000, 0.03527846 ] # c* -natom: 2 -lattice: -- [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a -- [ 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- - # 5 - frequency: 1.0178504780 - - # 6 - frequency: 54.3622644343 diff --git a/tools/selective_dynamics/example/phonopy.yaml b/tools/selective_dynamics/example/phonopy.yaml deleted file mode 100644 index aceeee1b4e..0000000000 --- a/tools/selective_dynamics/example/phonopy.yaml +++ /dev/null @@ -1,74 +0,0 @@ -phonopy: - version: "2.38.0" - calculator: abacus - frequency_unit_conversion_factor: 21.490680 - symmetry_tolerance: 1.00000e-05 - configuration: - dim: "1 1 1" - mesh: "31 31 31" - tmax: "2000" - tstep: "2" - tprop: ".true." - -physical_unit: - atomic_mass: "AMU" - length: "au" - force: "eV/angstrom" - force_constants: "eV/angstrom.au" - -space_group: - type: "P6mm" - number: 183 - Hall_symbol: "P 6 -2" - -supercell_matrix: -- [ 1, 0, 0 ] -- [ 0, 1, 0 ] -- [ 0, 0, 1 ] - -primitive_cell: - lattice: - - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a - - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b - - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c - points: - - symbol: C # 1 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] - mass: 12.010700 - - symbol: O # 2 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] - mass: 15.999400 - reciprocal_lattice: # without 2pi - - [ 0.071493203766310, -0.041276620439707, 0.000000000000000 ] # a* - - [ 0.071493203766310, 0.041276620439707, 0.000000000000000 ] # b* - - [ 0.000000000000000, 0.000000000000000, 0.035278464384890 ] # c* - -unit_cell: - lattice: - - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a - - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b - - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c - points: - - symbol: C # 1 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] - mass: 12.010700 - reduced_to: 1 - - symbol: O # 2 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] - mass: 15.999400 - reduced_to: 2 - -supercell: - lattice: - - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a - - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b - - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c - points: - - symbol: C # 1 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] - mass: 12.010700 - reduced_to: 1 - - symbol: O # 2 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] - mass: 15.999400 - reduced_to: 2 diff --git a/tools/selective_dynamics/example/phonopy_disp.yaml b/tools/selective_dynamics/example/phonopy_disp.yaml deleted file mode 100644 index 1528131f7a..0000000000 --- a/tools/selective_dynamics/example/phonopy_disp.yaml +++ /dev/null @@ -1,106 +0,0 @@ -phonopy: - version: "2.38.0" - calculator: abacus - frequency_unit_conversion_factor: 15.633302 - symmetry_tolerance: 1.00000e-05 - configuration: - symmetry: ".FALSE." - dim: "1 1 1" - displacement_distance: "0.03" - cell_filename: "A.stru" - create_displacements: ".true." - calculator: "abacus" - -physical_unit: - atomic_mass: "AMU" - length: "au" - -supercell_matrix: -- [ 1, 0, 0 ] -- [ 0, 1, 0 ] -- [ 0, 0, 1 ] - -primitive_cell: - lattice: - - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a - - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b - - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c - points: - - symbol: C # 1 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] - mass: 12.010700 - - symbol: O # 2 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] - mass: 15.999400 - reciprocal_lattice: # without 2pi - - [ 0.071493203766310, -0.041276620439707, 0.000000000000000 ] # a* - - [ 0.071493203766310, 0.041276620439707, 0.000000000000000 ] # b* - - [ 0.000000000000000, 0.000000000000000, 0.035278464384890 ] # c* - -unit_cell: - lattice: - - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a - - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b - - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c - points: - - symbol: C # 1 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] - mass: 12.010700 - reduced_to: 1 - - symbol: O # 2 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] - mass: 15.999400 - reduced_to: 2 - -supercell: - lattice: - - [ 6.993671757029522, -12.113394814634910, 0.000000000000000 ] # a - - [ 6.993671757029522, 12.113394814634910, 0.000000000000000 ] # b - - [ 0.000000000000000, 0.000000000000000, 28.345905000000680 ] # c - points: - - symbol: C # 1 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.620000000000000 ] - mass: 12.010700 - reduced_to: 1 - - symbol: O # 2 - coordinates: [ 0.888888888889000, 0.777777777778000, 0.698000000000000 ] - mass: 15.999400 - reduced_to: 2 - -displacements: -- atom: 1 - displacement: - [ 0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] -- atom: 1 - displacement: - [ -0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] -- atom: 1 - displacement: - [ 0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] -- atom: 1 - displacement: - [ -0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] -- atom: 1 - displacement: - [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ] -- atom: 1 - displacement: - [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ] -- atom: 2 - displacement: - [ 0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] -- atom: 2 - displacement: - [ -0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] -- atom: 2 - displacement: - [ 0.0149999999999997, 0.0259807621135333, 0.0000000000000000 ] -- atom: 2 - displacement: - [ -0.0149999999999997, -0.0259807621135333, 0.0000000000000000 ] -- atom: 2 - displacement: - [ 0.0000000000000000, 0.0000000000000000, 0.0300000000000000 ] -- atom: 2 - displacement: - [ 0.0000000000000000, 0.0000000000000000, -0.0300000000000000 ] diff --git a/tools/selective_dynamics/example/thermal_properties.yaml b/tools/selective_dynamics/example/thermal_properties.yaml deleted file mode 100644 index c1227a35e0..0000000000 --- a/tools/selective_dynamics/example/thermal_properties.yaml +++ /dev/null @@ -1,6021 +0,0 @@ -# Thermal properties / unit cell (natom) - -unit: - temperature: K - free_energy: kJ/mol - entropy: J/K/mol - heat_capacity: J/K/mol - -natom: 2 -cutoff_frequency: 0.00000 -num_modes: 178746 -num_integrated_modes: 89373 - -zero_point_energy: 11.2522817 - -thermal_properties: -- temperature: 0.0000000 - free_energy: 11.2522817 - entropy: 0.0000000 - heat_capacity: 0.0000000 - energy: 11.2522817 - -- temperature: 2.0000000 - free_energy: 11.2522817 - entropy: 0.0000000 - heat_capacity: 0.0000000 - energy: 11.2522817 - -- temperature: 4.0000000 - free_energy: 11.2522814 - entropy: 0.0010917 - heat_capacity: 0.0123237 - energy: 11.2522858 - -- temperature: 6.0000000 - free_energy: 11.2522527 - entropy: 0.0442780 - heat_capacity: 0.3211540 - energy: 11.2525183 - -- temperature: 8.0000000 - free_energy: 11.2519849 - entropy: 0.2639600 - heat_capacity: 1.3882731 - energy: 11.2540965 - -- temperature: 10.0000000 - free_energy: 11.2510198 - entropy: 0.7449575 - heat_capacity: 3.0456504 - energy: 11.2584694 - -- temperature: 12.0000000 - free_energy: 11.2488472 - entropy: 1.4614014 - heat_capacity: 4.8669585 - energy: 11.2663840 - -- temperature: 14.0000000 - free_energy: 11.2450647 - entropy: 2.3423692 - heat_capacity: 6.5750460 - energy: 11.2778579 - -- temperature: 16.0000000 - free_energy: 11.2394136 - entropy: 3.3200503 - heat_capacity: 8.0615067 - energy: 11.2925344 - -- temperature: 18.0000000 - free_energy: 11.2317541 - entropy: 4.3439489 - heat_capacity: 9.3109955 - energy: 11.3099452 - -- temperature: 20.0000000 - free_energy: 11.2220298 - entropy: 5.3802774 - heat_capacity: 10.3462120 - energy: 11.3296354 - -- temperature: 22.0000000 - free_energy: 11.2102391 - entropy: 6.4077448 - heat_capacity: 11.2005416 - energy: 11.3512094 - -- temperature: 24.0000000 - free_energy: 11.1964134 - entropy: 7.4135623 - heat_capacity: 11.9067471 - energy: 11.3743389 - -- temperature: 26.0000000 - free_energy: 11.1806042 - entropy: 8.3904824 - heat_capacity: 12.4931705 - energy: 11.3987567 - -- temperature: 28.0000000 - free_energy: 11.1628733 - entropy: 9.3347880 - heat_capacity: 12.9830581 - energy: 11.4242473 - -- temperature: 30.0000000 - free_energy: 11.1432878 - entropy: 10.2449764 - heat_capacity: 13.3950248 - energy: 11.4506371 - -- temperature: 32.0000000 - free_energy: 11.1219162 - entropy: 11.1209117 - heat_capacity: 13.7438312 - energy: 11.4777854 - -- temperature: 34.0000000 - free_energy: 11.0988265 - entropy: 11.9632826 - heat_capacity: 14.0411535 - energy: 11.5055781 - -- temperature: 36.0000000 - free_energy: 11.0740847 - entropy: 12.7732556 - heat_capacity: 14.2962435 - energy: 11.5339219 - -- temperature: 38.0000000 - free_energy: 11.0477541 - entropy: 13.5522563 - heat_capacity: 14.5164621 - energy: 11.5627399 - -- temperature: 40.0000000 - free_energy: 11.0198953 - entropy: 14.3018290 - heat_capacity: 14.7076964 - energy: 11.5919684 - -- temperature: 42.0000000 - free_energy: 10.9905654 - entropy: 15.0235507 - heat_capacity: 14.8746836 - energy: 11.6215545 - -- temperature: 44.0000000 - free_energy: 10.9598186 - entropy: 15.7189767 - heat_capacity: 15.0212590 - energy: 11.6514536 - -- temperature: 46.0000000 - free_energy: 10.9277060 - entropy: 16.3896094 - heat_capacity: 15.1505483 - energy: 11.6816280 - -- temperature: 48.0000000 - free_energy: 10.8942757 - entropy: 17.0368797 - heat_capacity: 15.2651143 - energy: 11.7120460 - -- temperature: 50.0000000 - free_energy: 10.8595732 - entropy: 17.6621387 - heat_capacity: 15.3670715 - energy: 11.7426801 - -- temperature: 52.0000000 - free_energy: 10.8236410 - entropy: 18.2666541 - heat_capacity: 15.4581750 - energy: 11.7735070 - -- temperature: 54.0000000 - free_energy: 10.7865196 - entropy: 18.8516104 - heat_capacity: 15.5398899 - energy: 11.8045065 - -- temperature: 56.0000000 - free_energy: 10.7482469 - entropy: 19.4181121 - heat_capacity: 15.6134458 - energy: 11.8356612 - -- temperature: 58.0000000 - free_energy: 10.7088588 - entropy: 19.9671868 - heat_capacity: 15.6798804 - energy: 11.8669556 - -- temperature: 60.0000000 - free_energy: 10.6683891 - entropy: 20.4997901 - heat_capacity: 15.7400734 - energy: 11.8983765 - -- temperature: 62.0000000 - free_energy: 10.6268700 - entropy: 21.0168103 - heat_capacity: 15.7947745 - energy: 11.9299122 - -- temperature: 64.0000000 - free_energy: 10.5843317 - entropy: 21.5190731 - heat_capacity: 15.8446253 - energy: 11.9615524 - -- temperature: 66.0000000 - free_energy: 10.5408030 - entropy: 22.0073461 - heat_capacity: 15.8901773 - energy: 11.9932879 - -- temperature: 68.0000000 - free_energy: 10.4963112 - entropy: 22.4823438 - heat_capacity: 15.9319065 - energy: 12.0251105 - -- temperature: 70.0000000 - free_energy: 10.4508820 - entropy: 22.9447310 - heat_capacity: 15.9702255 - energy: 12.0570132 - -- temperature: 72.0000000 - free_energy: 10.4045402 - entropy: 23.3951274 - heat_capacity: 16.0054931 - energy: 12.0889894 - -- temperature: 74.0000000 - free_energy: 10.3573091 - entropy: 23.8341110 - heat_capacity: 16.0380224 - energy: 12.1210334 - -- temperature: 76.0000000 - free_energy: 10.3092110 - entropy: 24.2622213 - heat_capacity: 16.0680878 - energy: 12.1531399 - -- temperature: 78.0000000 - free_energy: 10.2602672 - entropy: 24.6799623 - heat_capacity: 16.0959304 - energy: 12.1853042 - -- temperature: 80.0000000 - free_energy: 10.2104978 - entropy: 25.0878057 - heat_capacity: 16.1217626 - energy: 12.2175222 - -- temperature: 82.0000000 - free_energy: 10.1599223 - entropy: 25.4861929 - heat_capacity: 16.1457723 - energy: 12.2497901 - -- temperature: 84.0000000 - free_energy: 10.1085590 - entropy: 25.8755379 - heat_capacity: 16.1681259 - energy: 12.2821042 - -- temperature: 86.0000000 - free_energy: 10.0564259 - entropy: 26.2562290 - heat_capacity: 16.1889715 - energy: 12.3144616 - -- temperature: 88.0000000 - free_energy: 10.0035397 - entropy: 26.6286312 - heat_capacity: 16.2084411 - energy: 12.3468592 - -- temperature: 90.0000000 - free_energy: 9.9499166 - entropy: 26.9930872 - heat_capacity: 16.2266526 - energy: 12.3792945 - -- temperature: 92.0000000 - free_energy: 9.8955724 - entropy: 27.3499201 - heat_capacity: 16.2437116 - energy: 12.4117650 - -- temperature: 94.0000000 - free_energy: 9.8405218 - entropy: 27.6994340 - heat_capacity: 16.2597128 - energy: 12.4442686 - -- temperature: 96.0000000 - free_energy: 9.7847793 - entropy: 28.0419156 - heat_capacity: 16.2747416 - energy: 12.4768032 - -- temperature: 98.0000000 - free_energy: 9.7283587 - entropy: 28.3776359 - heat_capacity: 16.2888748 - energy: 12.5093670 - -- temperature: 100.0000000 - free_energy: 9.6712731 - entropy: 28.7068506 - 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31.1328923 - heat_capacity: 16.3853668 - energy: 12.8035072 - -- temperature: 118.0000000 - free_energy: 9.1295450 - entropy: 31.4130607 - heat_capacity: 16.3934843 - energy: 12.8362861 - -- temperature: 120.0000000 - free_energy: 9.0664425 - entropy: 31.6886531 - heat_capacity: 16.4012038 - energy: 12.8690809 - -- temperature: 122.0000000 - free_energy: 9.0027933 - entropy: 31.9598146 - heat_capacity: 16.4085510 - energy: 12.9018907 - -- temperature: 124.0000000 - free_energy: 8.9386061 - entropy: 32.2266834 - heat_capacity: 16.4155495 - energy: 12.9347148 - -- temperature: 126.0000000 - free_energy: 8.8738893 - entropy: 32.4893915 - heat_capacity: 16.4222209 - energy: 12.9675527 - -- temperature: 128.0000000 - free_energy: 8.8086512 - entropy: 32.7480648 - heat_capacity: 16.4285854 - energy: 13.0004035 - -- temperature: 130.0000000 - free_energy: 8.7428997 - entropy: 33.0028240 - heat_capacity: 16.4346616 - energy: 13.0332668 - -- temperature: 132.0000000 - free_energy: 8.6766425 - entropy: 33.2537843 - heat_capacity: 16.4404668 - energy: 13.0661420 - -- temperature: 134.0000000 - free_energy: 8.6098870 - entropy: 33.5010560 - heat_capacity: 16.4460168 - energy: 13.0990285 - -- temperature: 136.0000000 - free_energy: 8.5426406 - entropy: 33.7447446 - heat_capacity: 16.4513268 - energy: 13.1319259 - -- temperature: 138.0000000 - free_energy: 8.4749104 - entropy: 33.9849515 - heat_capacity: 16.4564103 - energy: 13.1648337 - -- temperature: 140.0000000 - free_energy: 8.4067031 - entropy: 34.2217737 - heat_capacity: 16.4612805 - energy: 13.1977514 - -- temperature: 142.0000000 - free_energy: 8.3380255 - entropy: 34.4553042 - heat_capacity: 16.4659493 - energy: 13.2306787 - -- temperature: 144.0000000 - free_energy: 8.2688840 - entropy: 34.6856324 - heat_capacity: 16.4704281 - energy: 13.2636151 - -- temperature: 146.0000000 - free_energy: 8.1992850 - entropy: 34.9128441 - heat_capacity: 16.4747273 - energy: 13.2965603 - -- temperature: 148.0000000 - free_energy: 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52.0391879 - -- temperature: 1996.0000000 - free_energy: -117.5350704 - entropy: 84.9809435 - heat_capacity: 23.8534616 - energy: 52.0868928 - -- temperature: 1998.0000000 - free_energy: -117.7050562 - entropy: 85.0048338 - heat_capacity: 23.8554657 - energy: 52.1346017 - -- temperature: 2000.0000000 - free_energy: -117.8750897 - entropy: 85.0287022 - heat_capacity: 23.8574645 - energy: 52.1823147 From 774c114229570767861bf895079f1e98a26b52cc Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Wed, 3 Dec 2025 16:46:44 +0800 Subject: [PATCH 3/3] update selective_dynamics.py --- tools/selective_dynamics/selective_dynamics.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tools/selective_dynamics/selective_dynamics.py b/tools/selective_dynamics/selective_dynamics.py index 076bcdb944..4e5c0e91fc 100755 --- a/tools/selective_dynamics/selective_dynamics.py +++ b/tools/selective_dynamics/selective_dynamics.py @@ -11,7 +11,7 @@ from ase.io import read, write -def split_poscar_with_index(input_file, selected_indices, output1, output2): +def split_stru_with_index(input_file, selected_indices, output1, output2): atoms = read(input_file, verbose=True) pp = atoms.info["pp"] @@ -34,7 +34,7 @@ def split_poscar_with_index(input_file, selected_indices, output1, output2): return selected_indices, remaining_indices, pp, basis -def merge_poscar_by_index(file1, file2, indices1, indices2, pp, basis, output_file): +def merge_stru_by_index(file1, file2, indices1, indices2, pp, basis, output_file): atoms1 = read(file1) atoms2 = read(file2) @@ -96,7 +96,7 @@ def submit_jobs(): # split structure into A and B origin_structure = config['origin_structure'] selected_indices = config['selected_indices'] - indices1, indices2, pp, basis = split_poscar_with_index(origin_structure, selected_indices, + indices1, indices2, pp, basis = split_stru_with_index(origin_structure, selected_indices, 'A.stru', 'B.stru') @@ -155,7 +155,7 @@ def submit_jobs(): # STRU perturbed_stru = f"../{all_files[index]}" - merge_poscar_by_index(perturbed_stru, '../B.stru', indices1, indices2, + merge_stru_by_index(perturbed_stru, '../B.stru', indices1, indices2, pp, basis, 'STRU') # INPUT