kYangLi/vasp2wannier90

A python scirpt to submit the wannier90 fitting task based on VASP projectors.

vasp2wannier

A python scirpt to submit the wannier90 fitting task based on VASP projectors.

Basic Info

Author liyang@cmt.tsinghua

Start Date 2020.8.3

Last Update 2019.10.10

Version 1.1.0

Description

A python script to submit the VASP calculation task in different job managemet system.

Installtion

• Download the source code from: https://github.com/kYangLi/vasp2wannier90/archive/master.zip

• Unzip it, and add the whole folder to the PATH.

echo "export PATH=<vasprun>/<path>/:${PATH}" >> ~/.bashrc

Input File

To enable this script, you need perpare the following files:

• v2w.input.json ======> (Optional)
• POSCAR ==============> (Necessary)
• POTCAR ==============> (Necessary)
• KPOINTS.WNR =========> (Necessary)
• INCAR.WNR ===========> (Necessary)
• WAVECAR.WNR =========> (Optional)
• CHGCAR.WNR ==========> (Optional)
• KPOINTS.BAND ========> (Necessary)
• INCAR.BAND ==========> (Necessary)
• wannier90.win.vasp ==> (Necessary)
• wannier90.win.w90 ===> (Necessary)

vr.input.json

The v2w.input.json contains the necessary parameters for a VASP task. Here is an example of the vr.input.json:

{
  "task_name":"va2wa",
  "intel_module": "ml intel/20u1",
  "wnr_vasp":"/home/liyang1/Software/CalcProg/VASP/Main/vasp-544-patched_wannier90-1.2_20u1/bin/vasp_ncl",
  "wannier90":"/home/liyang1/Software/CalcProg/Wannier90/wannier90-3.1.0_20u1/wannier90.x",
  "vaspkit":"/home/liyang1/Software/CalcProg/VASP/Tools/VaspKit/vaspkit-1.12/bin/vaspkit",
  "frowin_min_list":[-2.0, -0.5],
  "frowin_max_list":[2.0, 0.5],
  "sys_type":"pbs",
  "cores_per_node":24,
  "nodes_quantity":1,
  "pbs_walltime":48,
  "job_queue":"unset-queue",
  "plot_energy_window":[-2,2]
}

POSCAR

VASP POSCAR file.

POTCAR

VASP POTCAR file.

INCAR.[tag]

VASP INCAR file, where the tag = WNR, BAND

KPOINTS.[tag]

VASP KPOINTS file, where the tag = WNR, BAND

WAVECAR.WNR CHGCAR.WNR

Files for VASP continue calculation.

wannier90.win.vasp

wanier90.win file for the VASP projection.

wannier90.win.w90

wannier90.win file for Wannier90 calculations.

Submit the Task

After prepare the necessary file, just run vasprun in the calculation folder to submit the task.

Result Output

The Calcualtion result can be found in the folder RESULT.

Kill the Job

./_KILLJOBS.sh

Clean the Foder to Initial

./_CLEAN.sh