├── .gitignore ├── .vscode └── settings.json ├── README.md ├── ase-dp ├── autoneb_dp.py ├── autoneb_dpa2.py ├── dimer_dpa2.py ├── idealgas_dp.py ├── neb2dimer_dp.py ├── neb2sella_dp.py ├── relax_dp.py ├── sella_dp_IRC.py ├── sella_dp_run.py └── vib_dp.py ├── dimer ├── dimer_run.py ├── dimer_submit.sh ├── neb2dimer.py └── neb2dimer_abacus.py ├── examples ├── CH4-HOAuHOPd-ZSM5 │ ├── TS-CH4-HOAu │ │ ├── JobRun.state │ │ ├── STRU │ │ ├── TS_sella.cif │ │ ├── TS_sella.stru │ │ ├── abacus.slurm │ │ ├── ase_sort.dat │ │ ├── run_sella.traj │ │ ├── running_sella.err │ │ ├── running_sella.out │ │ ├── sella_run.py │ │ └── sella_submit.sh │ └── react-info │ │ ├── CH3-Au-HOPd-H2O-ZSM5.extxyz │ │ ├── CH3-H2O-AuHOPd-ZSM5.extxyz │ │ ├── CH4-HOAuHOPd-ZSM5.extxyz │ │ └── TS-CH4-HOAuHOPd-ZSM5.extxyz ├── CO-Pt111 │ ├── data │ │ ├── C_ONCV_PBE-1.0.upf │ │ ├── C_gga_7au_100Ry_2s2p1d.orb │ │ ├── O_ONCV_PBE-1.0.upf │ │ ├── O_gga_7au_100Ry_2s2p1d.orb │ │ ├── Pt_ONCV_PBE-1.0.upf │ │ ├── Pt_gga_7au_100Ry_4s2p2d1f.orb │ │ ├── STRU_FS │ │ └── STRU_IS │ ├── dimer │ │ ├── STRU │ │ ├── dimer_init.traj │ │ ├── displacement_vector.npy │ │ ├── run_dimer.traj │ │ └── running_dimer.out │ ├── neb2dimer │ │ ├── FS_get.cif │ │ ├── FS_get.stru │ │ ├── IS_get.cif │ │ ├── IS_get.stru │ │ ├── STRU_FS │ │ ├── STRU_IS │ │ ├── TS_get.cif │ │ ├── TS_get.stru │ │ ├── ase_sort.dat │ │ ├── dimer_images.traj │ │ ├── dimer_submit.sh │ │ ├── final_opted.traj │ │ ├── init_opted.traj │ │ ├── neb2dimer_abacus.py │ │ ├── neb_images.traj │ │ ├── running_dimer.err │ │ └── running_dimer.out │ ├── neb2sella │ │ ├── FS_get.cif │ │ ├── FS_get.stru │ │ ├── IS_get.cif │ │ ├── IS_get.stru │ │ ├── STRU_FS │ │ ├── STRU_IS │ │ ├── TS_get.cif │ │ ├── TS_get.stru │ │ ├── final_opted.traj │ │ ├── init_opted.traj │ │ ├── neb2sella_abacus.py │ │ ├── neb2sella_submit.sh │ │ ├── neb_images.traj │ │ ├── running_neb2sella.err │ │ ├── running_neb2sella.out │ │ └── sella_images.traj │ ├── sella │ │ ├── STRU │ │ ├── run_sella.traj │ │ ├── running_sella.out │ │ └── sella_run.py │ └── sella_IRC │ │ ├── STRU │ │ ├── irc_log.traj │ │ ├── norm_irc_log.traj │ │ ├── running_sella.err │ │ ├── running_sella.out │ │ ├── sella_IRC.py │ │ └── sella_submit.sh ├── Cy-Pt@graphene │ ├── autoneb │ │ ├── AutoNEB_iter │ │ │ ├── run_autoneb000iter000.traj │ │ │ ├── run_autoneb000iter001.traj │ │ │ ├── run_autoneb000iter002.traj │ │ │ ├── run_autoneb000iter003.traj │ │ │ ├── run_autoneb000iter004.traj │ │ │ ├── run_autoneb000iter005.traj │ │ │ ├── run_autoneb000iter006.traj │ │ │ ├── run_autoneb001iter000.traj │ │ │ ├── run_autoneb001iter001.traj │ │ │ ├── run_autoneb001iter002.traj │ │ │ ├── run_autoneb001iter003.traj │ │ │ ├── run_autoneb001iter004.traj │ │ │ ├── run_autoneb001iter005.traj │ │ │ ├── run_autoneb001iter006.traj │ │ │ ├── run_autoneb002iter000.traj │ │ │ ├── run_autoneb002iter001.traj │ │ │ ├── run_autoneb002iter002.traj │ │ │ ├── run_autoneb002iter003.traj │ │ │ ├── run_autoneb002iter004.traj │ │ │ ├── run_autoneb002iter005.traj │ │ │ ├── run_autoneb002iter006.traj │ │ │ ├── run_autoneb003iter000.traj │ │ │ ├── run_autoneb003iter001.traj │ │ │ ├── run_autoneb003iter002.traj │ │ │ ├── run_autoneb003iter003.traj │ │ │ ├── run_autoneb003iter004.traj │ │ │ ├── run_autoneb003iter005.traj │ │ │ ├── run_autoneb003iter006.traj │ │ │ ├── run_autoneb004iter000.traj │ │ │ ├── run_autoneb004iter001.traj │ │ │ ├── run_autoneb004iter002.traj │ │ │ ├── run_autoneb004iter003.traj │ │ │ ├── run_autoneb004iter004.traj │ │ │ ├── run_autoneb004iter005.traj │ │ │ ├── run_autoneb004iter006.traj │ │ │ ├── run_autoneb005iter000.traj │ │ │ ├── run_autoneb005iter001.traj │ │ │ ├── run_autoneb005iter002.traj │ │ │ ├── run_autoneb005iter003.traj │ │ │ ├── run_autoneb005iter004.traj │ │ │ ├── run_autoneb005iter005.traj │ │ │ ├── run_autoneb005iter006.traj │ │ │ ├── run_autoneb006iter002.traj │ │ │ ├── run_autoneb006iter003.traj │ │ │ ├── run_autoneb006iter004.traj │ │ │ ├── run_autoneb006iter005.traj │ │ │ ├── run_autoneb006iter006.traj │ │ │ ├── run_autoneb007iter003.traj │ │ │ ├── run_autoneb007iter004.traj │ │ │ ├── run_autoneb007iter005.traj │ │ │ ├── run_autoneb007iter006.traj │ │ │ ├── run_autoneb008iter004.traj │ │ │ ├── run_autoneb008iter005.traj │ │ │ ├── run_autoneb008iter006.traj │ │ │ ├── run_autoneb009iter005.traj │ │ │ ├── run_autoneb009iter006.traj │ │ │ ├── run_autoneb_log_iter001.log │ │ │ ├── run_autoneb_log_iter002.log │ │ │ ├── run_autoneb_log_iter003.log │ │ │ ├── run_autoneb_log_iter004.log │ │ │ ├── run_autoneb_log_iter005.log │ │ │ └── run_autoneb_log_iter006.log │ │ ├── autoneb_run.py │ │ ├── autoneb_submit.sh │ │ ├── init_neb_chain.traj │ │ ├── neb_latest.traj │ │ ├── nebplots_all.pdf │ │ ├── run_autoneb000.traj │ │ ├── run_autoneb001.traj │ │ ├── run_autoneb002.traj │ │ ├── run_autoneb003.traj │ │ ├── run_autoneb004.traj │ │ ├── run_autoneb005.traj │ │ ├── run_autoneb006.traj │ │ ├── run_autoneb007.traj │ │ ├── run_autoneb008.traj │ │ ├── run_autoneb009.traj │ │ ├── running_autoneb.out │ │ └── vib_analysis_TS │ │ │ ├── JobRun.state │ │ │ ├── ase_sort.dat │ │ │ ├── neb_latest.traj │ │ │ ├── neb_latest_CIFs │ │ │ ├── neb_latest-00000.cif │ │ │ ├── neb_latest-00001.cif │ │ │ ├── neb_latest-00002.cif │ │ │ ├── neb_latest-00003.cif │ │ │ ├── neb_latest-00004.cif │ │ │ ├── neb_latest-00005.cif │ │ │ ├── neb_latest-00006.cif │ │ │ ├── neb_latest-00007.cif │ │ │ ├── neb_latest-00008.cif │ │ │ └── neb_latest-00009.cif │ │ │ ├── running_vib.err │ │ │ ├── running_vib.out │ │ │ ├── vib.0.traj │ │ │ ├── vib.1.traj │ │ │ ├── vib.10.traj │ │ │ ├── vib.11.traj │ │ │ ├── vib.12.traj │ │ │ ├── vib.13.traj │ │ │ ├── vib.14.traj │ │ │ ├── vib.15.traj │ │ │ ├── vib.16.traj │ │ │ ├── vib.17.traj │ │ │ ├── vib.18.traj │ │ │ ├── vib.19.traj │ │ │ ├── vib.2.traj │ │ │ ├── vib.20.traj │ │ │ ├── vib.21.traj │ │ │ ├── vib.22.traj │ │ │ ├── vib.23.traj │ │ │ ├── vib.24.traj │ │ │ ├── vib.25.traj │ │ │ ├── vib.26.traj │ │ │ ├── vib.27.traj │ │ │ ├── vib.28.traj │ │ │ ├── vib.29.traj │ │ │ ├── vib.3.traj │ │ │ ├── vib.30.traj │ │ │ ├── vib.31.traj │ │ │ ├── vib.32.traj │ │ │ ├── vib.33.traj │ │ │ ├── vib.34.traj │ │ │ ├── vib.35.traj │ │ │ ├── vib.36.traj │ │ │ ├── vib.37.traj │ │ │ ├── vib.38.traj │ │ │ ├── vib.39.traj │ │ │ ├── vib.4.traj │ │ │ ├── vib.40.traj │ │ │ ├── vib.41.traj │ │ │ ├── vib.42.traj │ │ │ ├── vib.43.traj │ │ │ ├── vib.44.traj │ │ │ ├── vib.45.traj │ │ │ ├── vib.46.traj │ │ │ ├── vib.47.traj │ │ │ ├── vib.48.traj │ │ │ ├── vib.49.traj │ │ │ ├── vib.5.traj │ │ │ ├── vib.50.traj │ │ │ ├── vib.51.traj │ │ │ ├── vib.52.traj │ │ │ ├── vib.53.traj │ │ │ ├── vib.6.traj │ │ │ ├── vib.7.traj │ │ │ ├── vib.8.traj │ │ │ ├── vib.9.traj │ │ │ ├── vib │ │ │ ├── cache.48x+.json │ │ │ ├── cache.48x-.json │ │ │ ├── cache.48y+.json │ │ │ ├── cache.48y-.json │ │ │ ├── cache.48z+.json │ │ │ ├── cache.48z-.json │ │ │ ├── cache.49x+.json │ │ │ ├── cache.49x-.json │ │ │ ├── cache.49y+.json │ │ │ ├── cache.49y-.json │ │ │ ├── cache.49z+.json │ │ │ ├── cache.49z-.json │ │ │ ├── cache.50x+.json │ │ │ ├── cache.50x-.json │ │ │ ├── cache.50y+.json │ │ │ ├── cache.50y-.json │ │ │ ├── cache.50z+.json │ │ │ ├── cache.50z-.json │ │ │ ├── cache.51x+.json │ │ │ ├── cache.51x-.json │ │ │ ├── cache.51y+.json │ │ │ ├── cache.51y-.json │ │ │ ├── cache.51z+.json │ │ │ ├── cache.51z-.json │ │ │ ├── cache.52x+.json │ │ │ ├── cache.52x-.json │ │ │ ├── cache.52y+.json │ │ │ ├── cache.52y-.json │ │ │ ├── cache.52z+.json │ │ │ ├── cache.52z-.json │ │ │ ├── cache.53x+.json │ │ │ ├── cache.53x-.json │ │ │ ├── cache.53y+.json │ │ │ ├── cache.53y-.json │ │ │ ├── cache.53z+.json │ │ │ ├── cache.53z-.json │ │ │ ├── cache.55x+.json │ │ │ ├── cache.55x-.json │ │ │ ├── cache.55y+.json │ │ │ ├── cache.55y-.json │ │ │ ├── cache.55z+.json │ │ │ ├── cache.55z-.json │ │ │ ├── cache.56x+.json │ │ │ ├── cache.56x-.json │ │ │ ├── cache.56y+.json │ │ │ ├── cache.56y-.json │ │ │ ├── cache.56z+.json │ │ │ ├── cache.56z-.json │ │ │ ├── cache.57x+.json │ │ │ ├── cache.57x-.json │ │ │ ├── cache.57y+.json │ │ │ ├── cache.57y-.json │ │ │ ├── cache.57z+.json │ │ │ ├── cache.57z-.json │ │ │ ├── cache.58x+.json │ │ │ ├── cache.58x-.json │ │ │ ├── cache.58y+.json │ │ │ ├── cache.58y-.json │ │ │ ├── cache.58z+.json │ │ │ ├── cache.58z-.json │ │ │ ├── cache.59x+.json │ │ │ ├── cache.59x-.json │ │ │ ├── cache.59y+.json │ │ │ ├── cache.59y-.json │ │ │ ├── cache.59z+.json │ │ │ ├── cache.59z-.json │ │ │ ├── cache.60x+.json │ │ │ ├── cache.60x-.json │ │ │ ├── cache.60y+.json │ │ │ ├── cache.60y-.json │ │ │ ├── cache.60z+.json │ │ │ ├── cache.60z-.json │ │ │ ├── cache.61x+.json │ │ │ ├── cache.61x-.json │ │ │ ├── cache.61y+.json │ │ │ ├── cache.61y-.json │ │ │ ├── cache.61z+.json │ │ │ ├── cache.61z-.json │ │ │ ├── cache.62x+.json │ │ │ ├── cache.62x-.json │ │ │ ├── cache.62y+.json │ │ │ ├── cache.62y-.json │ │ │ ├── cache.62z+.json │ │ │ ├── cache.62z-.json │ │ │ ├── cache.63x+.json │ │ │ ├── cache.63x-.json │ │ │ ├── cache.63y+.json │ │ │ ├── cache.63y-.json │ │ │ ├── cache.63z+.json │ │ │ ├── cache.63z-.json │ │ │ ├── cache.64x+.json │ │ │ ├── cache.64x-.json │ │ │ ├── cache.64y+.json │ │ │ ├── cache.64y-.json │ │ │ ├── cache.64z+.json │ │ │ ├── cache.64z-.json │ │ │ ├── cache.65x+.json │ │ │ ├── cache.65x-.json │ │ │ ├── cache.65y+.json │ │ │ ├── cache.65y-.json │ │ │ ├── cache.65z+.json │ │ │ ├── cache.65z-.json │ │ │ ├── cache.66x+.json │ │ │ ├── cache.66x-.json │ │ │ ├── cache.66y+.json │ │ │ ├── cache.66y-.json │ │ │ ├── cache.66z+.json │ │ │ ├── cache.66z-.json │ │ │ └── cache.eq.json │ │ │ └── vib_analysis.py │ ├── data │ │ ├── C_ONCV_PBE-1.0.upf │ │ ├── C_gga_7au_100Ry_2s2p1d.orb │ │ ├── FS │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── OUT.ABACUS │ │ │ │ └── running_relax.log │ │ │ ├── SELECTED_ATOMS_LIST │ │ │ ├── STRU │ │ │ ├── abacus.err │ │ │ ├── abacus.out │ │ │ ├── abacus.slurm │ │ │ └── time.json │ │ ├── H_ONCV_PBE-1.0.upf │ │ ├── H_gga_6au_100Ry_2s1p.orb │ │ ├── IS │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── OUT.ABACUS │ │ │ │ └── running_relax.log │ │ │ ├── STRU │ │ │ ├── abacus.err │ │ │ ├── abacus.out │ │ │ ├── abacus.slurm │ │ │ └── time.json │ │ ├── Pt_ONCV_PBE-1.0.upf │ │ └── Pt_gga_7au_100Ry_4s2p2d1f.orb │ ├── eb-neb │ │ ├── bfgs │ │ │ ├── init_neb_chain.traj │ │ │ ├── neb.traj │ │ │ ├── nebplots_all.pdf │ │ │ ├── nebplots_chain.pdf │ │ │ └── run_neb.out │ │ └── fire │ │ │ ├── init_neb_chain.traj │ │ │ ├── neb.traj │ │ │ ├── nebplots_all.pdf │ │ │ ├── nebplots_chain.pdf │ │ │ ├── run_neb.err │ │ │ └── run_neb.out │ ├── it-neb │ │ ├── init_neb_chain.traj │ │ ├── neb.traj │ │ ├── neb_latest.extxyz │ │ ├── neb_latest.traj │ │ ├── nebplots_all.pdf │ │ ├── nebplots_chain.pdf │ │ └── running_neb.out │ ├── neb2sella │ │ ├── FS_get.cif │ │ ├── FS_get.stru │ │ ├── IS_get.cif │ │ ├── IS_get.stru │ │ ├── STRU_FS │ │ ├── STRU_IS │ │ ├── TS_get.cif │ │ ├── TS_get.stru │ │ ├── final_opted.traj │ │ ├── init_opted.traj │ │ ├── neb2sella_abacus.py │ │ ├── neb2sella_submit.sh │ │ ├── neb_images.traj │ │ ├── running_neb2sella.err │ │ ├── running_neb2sella.out │ │ └── sella_images.traj │ └── sella │ │ ├── STRU │ │ ├── TS_sella.stru │ │ ├── run_sella.traj │ │ └── running_sella.out ├── H2-Au111 │ ├── autoneb │ │ ├── AutoNEB_iter │ │ │ ├── run_autoneb000iter000.traj │ │ │ ├── run_autoneb000iter001.traj │ │ │ ├── run_autoneb000iter002.traj │ │ │ ├── run_autoneb000iter003.traj │ │ │ ├── run_autoneb000iter004.traj │ │ │ ├── run_autoneb000iter005.traj │ │ │ ├── run_autoneb000iter006.traj │ │ │ ├── run_autoneb001iter000.traj │ │ │ ├── run_autoneb001iter001.traj │ │ │ ├── run_autoneb001iter002.traj │ │ │ ├── run_autoneb001iter003.traj │ │ │ ├── run_autoneb001iter004.traj │ │ │ ├── run_autoneb001iter005.traj │ │ │ ├── run_autoneb001iter006.traj │ │ │ ├── run_autoneb002iter000.traj │ │ │ ├── run_autoneb002iter001.traj │ │ │ ├── run_autoneb002iter002.traj │ │ │ ├── run_autoneb002iter003.traj │ │ │ ├── run_autoneb002iter004.traj │ │ │ ├── run_autoneb002iter005.traj │ │ │ ├── run_autoneb002iter006.traj │ │ │ ├── run_autoneb003iter000.traj │ │ │ ├── run_autoneb003iter001.traj │ │ │ ├── run_autoneb003iter002.traj │ │ │ ├── run_autoneb003iter003.traj │ │ │ ├── run_autoneb003iter004.traj │ │ │ ├── run_autoneb003iter005.traj │ │ │ ├── run_autoneb003iter006.traj │ │ │ ├── run_autoneb004iter000.traj │ │ │ ├── run_autoneb004iter001.traj │ │ │ ├── run_autoneb004iter002.traj │ │ │ ├── run_autoneb004iter003.traj │ │ │ ├── run_autoneb004iter004.traj │ │ │ ├── run_autoneb004iter005.traj │ │ │ ├── run_autoneb004iter006.traj │ │ │ ├── run_autoneb005iter000.traj │ │ │ ├── run_autoneb005iter001.traj │ │ │ ├── run_autoneb005iter002.traj │ │ │ ├── run_autoneb005iter003.traj │ │ │ ├── run_autoneb005iter004.traj │ │ │ ├── run_autoneb005iter005.traj │ │ │ ├── run_autoneb005iter006.traj │ │ │ ├── run_autoneb006iter002.traj │ │ │ ├── run_autoneb006iter003.traj │ │ │ ├── run_autoneb006iter004.traj │ │ │ ├── run_autoneb006iter005.traj │ │ │ ├── run_autoneb006iter006.traj │ │ │ ├── run_autoneb007iter003.traj │ │ │ ├── run_autoneb007iter004.traj │ │ │ ├── run_autoneb007iter005.traj │ │ │ ├── run_autoneb007iter006.traj │ │ │ ├── run_autoneb008iter004.traj │ │ │ ├── run_autoneb008iter005.traj │ │ │ ├── run_autoneb008iter006.traj │ │ │ ├── run_autoneb009iter005.traj │ │ │ ├── run_autoneb009iter006.traj │ │ │ ├── run_autoneb_log_iter001.log │ │ │ ├── run_autoneb_log_iter002.log │ │ │ ├── run_autoneb_log_iter003.log │ │ │ ├── run_autoneb_log_iter004.log │ │ │ ├── run_autoneb_log_iter005.log │ │ │ └── run_autoneb_log_iter006.log │ │ ├── init_neb_chain.traj │ │ ├── neb_latest.traj │ │ ├── nebplots_all.pdf │ │ ├── run_autoneb000.traj │ │ ├── run_autoneb001.traj │ │ ├── run_autoneb002.traj │ │ ├── run_autoneb003.traj │ │ ├── run_autoneb004.traj │ │ ├── run_autoneb005.traj │ │ ├── run_autoneb006.traj │ │ ├── run_autoneb007.traj │ │ ├── run_autoneb008.traj │ │ ├── run_autoneb009.traj │ │ └── running_autoneb.out │ ├── data │ │ ├── Au_ONCV_PBE-1.0.upf │ │ ├── Au_gga_7au_100Ry_4s2p2d1f.orb │ │ ├── FINAL │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── abacus.err │ │ │ ├── abacus.out │ │ │ ├── abacus.slurm │ │ │ └── time.json │ │ ├── H_ONCV_PBE-1.0.upf │ │ ├── H_gga_6au_100Ry_2s1p.orb │ │ └── INIT │ │ │ ├── INPUT │ │ │ ├── KPT │ │ │ ├── STRU │ │ │ ├── abacus.err │ │ │ ├── abacus.out │ │ │ ├── abacus.slurm │ │ │ └── time.json │ ├── dimer │ │ ├── STRU │ │ ├── dimer_init.traj │ │ ├── displacement_vector.npy │ │ ├── run_dimer.traj │ │ └── running_dimer.out │ ├── dyneb │ │ ├── init_neb_chain.traj │ │ ├── neb.traj │ │ ├── neb_latest.extxyz │ │ ├── neb_latest.traj │ │ ├── nebplots_all.pdf │ │ ├── nebplots_chain.pdf │ │ └── running_neb.out │ ├── neb │ │ ├── init_neb_chain.traj │ │ ├── neb.traj │ │ ├── neb_latest.extxyz │ │ ├── neb_latest.traj │ │ ├── nebplots_all.pdf │ │ ├── nebplots_chain.pdf │ │ └── running_neb.out │ ├── neb2dimer │ │ ├── FS_get.cif │ │ ├── FS_get.stru │ │ ├── IS_get.cif │ │ ├── IS_get.stru │ │ ├── STRU_FS │ │ ├── STRU_IS │ │ ├── TS_get.cif │ │ ├── TS_get.stru │ │ ├── dimer_images.traj │ │ ├── dimer_submit.sh │ │ ├── final_opted.traj │ │ ├── init_opted.traj │ │ ├── neb2dimer_abacus.py │ │ ├── neb_images.traj │ │ ├── running_dimer.err │ │ └── running_dimer.out │ ├── neb2sella │ │ ├── FS_get.cif │ │ ├── FS_get.stru │ │ ├── IS_get.cif │ │ ├── IS_get.stru │ │ ├── STRU_FS │ │ ├── STRU_IS │ │ ├── TS_get.cif │ │ ├── TS_get.stru │ │ ├── final_opted.traj │ │ ├── init_opted.traj │ │ ├── neb2sella_abacus.py │ │ ├── neb2sella_submit.sh │ │ ├── neb_images.traj │ │ ├── running_neb2sella.err │ │ ├── running_neb2sella.out │ │ └── sella_images.traj │ ├── sella │ │ ├── STRU │ │ ├── run_sella.traj │ │ └── running_sella.out │ └── sella_IRC │ │ ├── STRU │ │ ├── irc_log.traj │ │ ├── norm_irc_log.traj │ │ ├── running_sella.err │ │ ├── running_sella.out │ │ ├── sella_IRC.py │ │ └── sella_submit.sh └── Li-diffu-Si │ ├── data │ ├── FINAL │ │ ├── INPUT │ │ ├── KPT │ │ ├── OUT.ABACUS │ │ │ └── running_scf.log │ │ ├── STRU │ │ ├── abacus.out │ │ └── time.json │ ├── INIT │ │ ├── INPUT │ │ ├── KPT │ │ ├── OUT.ABACUS │ │ │ └── running_scf.log │ │ ├── STRU │ │ ├── abacus.out │ │ └── time.json │ ├── Li_ONCV_PBE-1.2.upf │ ├── Li_gga_8au_100Ry_4s1p.orb │ ├── Si_ONCV_PBE-1.2.upf │ └── Si_gga_8au_100Ry_2s2p1d.orb │ ├── dyneb │ ├── dyneb_run.py │ ├── init_neb_chain.traj │ ├── neb.traj │ ├── neb_latest.extxyz │ ├── neb_latest.traj │ ├── nebplots_all.pdf │ ├── nebplots_chain.pdf │ └── running_neb.out │ └── neb │ ├── init_neb_chain.traj │ ├── neb.traj │ ├── neb_latest.extxyz │ ├── neb_latest.traj │ ├── neb_run.py │ ├── nebplots_all.pdf │ ├── nebplots_chain.pdf │ └── running_neb.out ├── img └── ATST-workflow.png ├── neb ├── autoneb_run.py ├── autoneb_submit.sh ├── neb_dist.py ├── neb_make.py ├── neb_make_ori.py ├── neb_post.py ├── neb_run.py ├── neb_submit.sh ├── traj_collect.py └── traj_transform.py ├── relax ├── relax_run.py └── relax_submit.sh ├── sella ├── neb2sella_abacus.py ├── neb2sella_submit.sh ├── sella_IRC.py ├── 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