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3 votes
1 answer
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How to calculate height of the center of the H2 molecule from surface via ASE?

I have XDATCAR file, i want to calculate graph of time vs height of the H2 molecule(center of the H2 molecule) from surface. ...
Rubi Agrawal's user avatar
4 votes
0 answers
23 views

How to use vaspkit to generate AIMD input files?

Is it possible to generate necessary AIMD input files using VASPKit? Thanks
Muhammad Hasan's user avatar
4 votes
0 answers
38 views

Extracting and Analyzing eg and t2g Orbitals' Contributions from VASP DOS Calculations

I need assistance with extracting and analyzing the egeg​ and t2gt2g​ orbitals' contributions from my VASP DOS calculations. I have performed the necessary calculations and obtained the DOSCAR and ...
Farah Shehzadi's user avatar
4 votes
0 answers
42 views

MOF band structure with VASP

I am trying to calculate the band structure of a 2d material similar to a MOF: with VASP code. After calculating the Charge Density with a dense k-grid, I am using this path to calculate the band ...
Laura's user avatar
  • 1,287
6 votes
1 answer
194 views

Elastic property in Voigt, Reuss and Hill approximations

DFT tools e.g. vaspkit after post-processing elastic calculation results provide elastic properties, say, bulk modulus for bulk single crystal and bulk polycrystal. Bulk single crystal values are ...
AbPhys's user avatar
  • 871
3 votes
1 answer
54 views

Assessing Accuracy of Elastic Constants for 2D Materials Calculated via VASP and VASPKIT

How can one assess the accuracy of elastic constants for 2D materials calculated via VASP and VASPKIT in the absence of literature guidance?
Farah Shehzadi's user avatar
2 votes
0 answers
25 views

What considerations should be kept in mind to ensure accurate matching of elastic constants in VASP calculations?

What factors should be considered to ensure accurate alignment of elastic constants obtained from VASP calculations with those reported in the literature for 2D hexagonal graphene?
Farah Shehzadi's user avatar
4 votes
1 answer
192 views

What is the unit of (Sz) value in the figure of spin texture?

I have generate a figure illustrating spin texture of one band of a type of material. However I do not know the exact value of the color of background which means (Sz) value. The figure was plotted ...
Tieyuan Bian's user avatar
3 votes
1 answer
170 views

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
181 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
48 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
118 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
2 votes
1 answer
92 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
44 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
  • 1,287
6 votes
1 answer
192 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
229 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
471 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
226 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
3 votes
1 answer
636 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
109 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
  • 1,637
2 votes
0 answers
185 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
521 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
  • 659
7 votes
3 answers
340 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
  • 981
4 votes
1 answer
467 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
  • 981
5 votes
1 answer
277 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
423 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
394 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
716 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
  • 2,067