VASP Potental and conversion

[Brindaban Modak]

Dear Dr. Naik,

Myself, Dr. Brindaban Modak from Bhabha Atomic Research Centre, Mumbai need your help related to the CoFFEE Program.

I am using VASP software, and want to calculate for a 3D system, like a cubic perovskite system.

1. May I know how to convert VASP potential in cube format (in which folder the corresponding script to convert in cube format exist in CoFFEE package?)

2. one more silly question: we have to consider VASP potential or VASP energy in the outcar file obtained by SCF or optimization calculation? If it is potential, then which VASP file should I consider? CHGCAR? LOCPOT? WAVECAR?

Thank you very much for offering such a beautiful program for the correction in the charged system.

Thank you once again for your valuable support.

Regards

Brindaban Modak

[Mit Naik]

Hi Brindaban,

We don't currently have a utility to convert the VASP potential or charge density files in CoFFEE. However, there is a utility available online which can do this for you: https://www.c2x.org.uk/c2x_vasp.html#. This can help you convert the potential file, LOCPOT, to the cube or xsf format. 

For potential alignment, you need the LOCPOT file. For total energy, you can look at the output from your VASP calculation. 

Best,

Mit