Questions tagged [vaspkit]
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11
questions
2
votes
1
answer
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Helmholtz vibrational energy from VASP calculations
I would like to calculate the Helmholtz vibrational energy. I have done the phonon calculations. My question is how to extract the vibrational energy from the output of the Vasp calculation.
A source ...
- 357
2
votes
1
answer
94
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How to plot spin texture?
I want to know that if there post-process tool for VASP to plot spin-texture like this? I have tried Vaspkit but it did not support my structure.
- 325
4
votes
1
answer
83
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What does the "atomic pseudo charge-density" in the POTCAR file stand for?
Basically I am trying to find the initial guess of an atomic charge density [rho(r)] v/s the radial distance r.
Specifically I checked the "atomic pseudo charge-density" tag in the POTCAR ...
- 1,237
2
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0
answers
62
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Query about optical data extraction using Vaspkit
Recently I tried to extract the optical absorption data using Vaspkit (vaspkit.1.3.0/vaspkit.1.3.5]). I performed the optical calculations of one 2d system along with SOC using VASP. While extracting ...
- 343
4
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0
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263
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VASPKIT usage for Band structure calculation for HSE06 calculation [closed]
I was calculating the Band structure for HSE06 Functional using VASPKIT as has been described here. But some seniors of mine told me that this method is not reliable in order to calculate the Band ...
- 629
7
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3
answers
294
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Extracting data from a file, using python or bash. Requesting help
I have some directories, named ‘abc-000, abc-001, abc-002, …… abc-100’. The path of the directory can be, for example, \home\abc-000 and so on.
Inside each directory, there is a file named ‘OUTCAR’. ...
- 789
4
votes
1
answer
228
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Elastic Calculation and dipole tensor calculation using VASP
I am a beginner in learning DFT calculation with VASP. I have just done a relaxation calculation. I want to learn calculating two properties of materials, using VASP. One is the elastic properties (...
- 789
5
votes
1
answer
175
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k-path for phonon band structure
I have observed in research papers that the k-path chosen for electronic band structure and for phonon band structure to be different. I am currently using VASPKIT in order to obtain the path for ...
- 1,631
7
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0
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250
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How to choose K point for a super cell
I have been told to use VASPKIT in order to obtain the KPOINTS, but VASPKIT only works for Primitive cell and I am currently using a super cell. The super cell has a repeated primitive cell about one ...
- 1,631
4
votes
1
answer
318
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Evaluating absorption coefficient using VASPKIT for nanostructures (specifically quantum dots)
I was planning to use VASPKIT in order to determine the linear optical properties of my nanostructure. But upon running VASPKIT, I do not see an option for 0D materials but only for 2D and bulk.
Is ...
- 1,631
5
votes
1
answer
467
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The standard format and parser of VASP output files
I see a lot of post-processing tools for VASP, including ASE, VASPKIT,Pymagten and some other customized codes. They all read the VASP output files like a normal text file. Sometimes I would meet ...
- 1,938