VASP_work

Major Updates:

• Now support python 3.0+. No longer support python 2.7.
• Only support job submission on Quest. Contact me if you need to run this on other servers.

Setting up your jobs

• Put POSCAR files into poscars/ folder
  • Must be in format POSCAR_*
• Download POTCAR files into a folder
• Make check_converge.sh executable by chmod +x check_converge.sh
• Prepare user_info.json file:
  • user_name: your user name on quest
  • pot_pbe_path: the absolute path to your POTCAR folder
  • personal_alloc: your personal allocation id
• Prepare kwarg.json file accordingly (Default settings can be found below)
• Set up jobs by python job_control.py
  • Run this script in a screen or tmux session is highly recommended. This script will automatically check whether the previous job is completed and submit the next job.
• Collect your results into json file by python output_results.py

DEFAULT kwargs Settings:

• kppra: 8000
  • KPPRA for KPOINTS
• encut: 520
  • ENCUT in INCAR
• isif: 3
  • ISIF in INCAR
• npar: 1
  • NPAR in INCAR
• kpar: 4
  • KPAR in INCAR
• gga: 'PE'
  • GGA in INCAR
• user_kps: []
  • User defined KPONINTS
• ifsurf: False
  • modify KPOINTS if it is a surface slab
• nodes: 1
  • Number of nodes per job
• ntasks: 28
  • Number of tasks per job (number of nodes * 28/24/20)
• queuetype: 'short'
  • queue type (short, normal, long, etc)
• key: personal_alloc
  • personal allocation on quest
• walltime: '24:00:00'
  • walltime: '24:00:00' for relaxation, '4:00:00' for static
• ifspin: 'auto'
  • whether spin polarization is considered ('auto', 'yes', 'no')