Questions tagged [vaspkit]

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3 votes
1 answer
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Controlling Initial Velocities in NVE Trajectory Simulations with VASP

"I've determined the initial velocities of the surface following its equilibration at 300 K in the NVT ensemble. Now, I aim to conduct AIMD (NVE ensemble)with the metal surface (initially defined ...
Rubi Agrawal's user avatar
3 votes
0 answers
48 views

How do I get piezoelectric constants from VASP?

I tried calculating Piezoelectric properties for a material using VASP with IBRION=8(DFPT) and LEPSILON=.true. . The piezoelectric tensors for ionic and electronic contributions turned out to be in ...
Vivek karunakaran's user avatar
2 votes
0 answers
26 views

How to compile VASP for non-colinear calculations?

How to compile VASP for non-colinear calculations? How to compile VASP without the flag -DNGXhalf and -DNGZhalf?
sangeeta's user avatar
3 votes
1 answer
69 views

Making Deuterium POTCAR file for optimization in VASP software

How to make Deuterium POTCAR file? i have Hydrogen POTCAR file.
Rubi Agrawal's user avatar
1 vote
1 answer
51 views

Equilibrating Surface Temperature Through NVT Ensemble Ab Initio Molecular Dynamics

In my AIMD simulations with the NVT ensemble at T= 300K (Nosé–Hoover thermostat)for a Pd (111) surface (2*2, 6 layers) and vacuum sizes of 14 Å and 18 Å, All other INCAR tags are same(only NGZ for 14Å ...
Rubi Agrawal's user avatar
2 votes
0 answers
21 views

How to calculate spilling factor in VASP?

I have noticed very big differences in VASP calculations for the TDOS and PDOS, post-processed with VASPKIT. I have read that could happen because of spilling of electrons. However, I was wondering ...
Laura's user avatar
  • 1,135
5 votes
1 answer
159 views

How to convert MoO3 bulk structure to MoO3 (010) plane surface via VESTA software?

Convert MoO3 bulk structure to MoO3 (010) plane surface via VESTA
Rubi Agrawal's user avatar
4 votes
1 answer
198 views

Random velocity generation

How to generate random velocities in the geometry coordinates of a surface (POSCAR file) using the Boltzmann distribution law with Atomic Simulation Environment (ASE) or other codes for Molecular ...
Rubi Agrawal's user avatar
4 votes
1 answer
182 views

HSE06 - dos + band structure calculation using VASP

I'm a little confused with the order and flags needed to start the calculation with HSE06. Below is a step-by-step guide to what I've done so far. Obs: I use GGA For DOS Step (I) - Structure ...
Gabriel Elyas's user avatar
2 votes
1 answer
141 views

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 ...
Nana Kofi Boakye's user avatar
2 votes
1 answer
330 views

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.
Tieyuan Bian's user avatar
4 votes
1 answer
97 views

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 ...
Pranoy Ray's user avatar
  • 1,571
2 votes
0 answers
129 views

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 ...
Poonam Sharma's user avatar
4 votes
0 answers
411 views

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 ...
Chan's user avatar
  • 629
7 votes
3 answers
320 views

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’. ...
Sak's user avatar
  • 889
4 votes
1 answer
364 views

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 (...
Sak's user avatar
  • 889
5 votes
1 answer
221 views

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 ...
Parmeet Singh EP 066's user avatar
7 votes
0 answers
338 views

How to choose K point for a super cell [closed]

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 ...
Parmeet Singh EP 066's user avatar
4 votes
1 answer
362 views

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 ...
Parmeet Singh EP 066's user avatar
5 votes
1 answer
612 views

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 ...
Jack's user avatar
  • 1,997