9 votes

Extracting data from a file, using python or bash. Requesting help

I have condensed the bash script by using arrays. ...
Tirtha's user avatar
  • 306
7 votes

Extracting data from a file, using python or bash. Requesting help

This is a basic bash script that can be used. One can make this code better too ...
Pranav kumar's user avatar
  • 4,083
6 votes
Accepted

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

You can do that with VESTA for sure, but it is a tedious process and it is hard to explain it without adding so many figures for each step. I suggest you to use ASE and Python tools to do that. Here I ...
Jaafar Mehrez's user avatar
5 votes
Accepted

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

About the Units I believe you have generated your .dat file with VASP. It is most likely that the values you are finding in the ...
Jaafar Mehrez's user avatar
5 votes

Extracting data from a file, using python or bash. Requesting help

Python3 alternative You can save this to a .py file. I wrote and tested it under Python 3.10.6: ...
ksousa's user avatar
  • 4,108
5 votes
Accepted

Random velocity generation

You can use ASE to generate the required random velocities, you may refer to this sample code to achieve this taks: ...
Jaafar Mehrez's user avatar
4 votes
Accepted

Elastic Calculation and dipole tensor calculation using VASP

We already have lot of discussion on calculations of elastic constants using stress-strain relationship or energy-strain relationship Problem related to the calculation of elastic constant with VASP5....
Pranav kumar's user avatar
  • 4,083
4 votes
Accepted

Making Deuterium POTCAR file for optimization in VASP software

Hydrogen and deuterium are basically identical electronically (*) and you should use the same pseudopotential (POTCAR) for each. You should not see any difference between hydrogen and deuterium (or ...
Phil Hasnip's user avatar
  • 7,187
4 votes
Accepted

The standard format and parser of VASP output files

If by "standard", you mean an "official" VASP-supported program, then the answer is no. VASP gives you the raw text output for you to deal with on your own. That being said, the <...
Andrew Rosen's user avatar
  • 7,361
3 votes

Evaluating absorption coefficient using VASPKIT for nanostructures (specifically quantum dots)

Based on the comments, it seems that this is not possible in VASPKIT.
2 votes

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

Symmetries The elastic constants tensor obtained should reflect the symmetries of the crystal structure of the material in question. This comment article can be a helpful reference. Elastic constants ...
CW Tan's user avatar
  • 1,244
2 votes
Accepted

Controlling Initial Velocities in NVE Trajectory Simulations with VASP

As I understand in your question, you want to perform AIMD with NVE ensemble. Based on VASP documentation, it is recommened to set MDALGO=1 and ...
Jaafar Mehrez's user avatar
2 votes
Accepted

Equilibrating Surface Temperature Through NVT Ensemble Ab Initio Molecular Dynamics

"Ensemble" is a pretty strong word for a system with fewer atoms than the cards in a poker deck of cards. The Nose-Hoover thermostat attempts to redistribute energy between a system's ...
Shern Ren Tee's user avatar
2 votes
Accepted

HSE06 - dos + band structure calculation using VASP

Perhaps only the first of the following is actually relevant to your question, but the second part gives some explanation on why the steps make sense in that order. Is the ...
CW Tan's user avatar
  • 1,244
2 votes
Accepted

How to plot spin texture?

You can use a python library called: pyprocar to plot spin texture plots. You can install it using pip like this : pip install PyProcar Here is a sample code to ...
Vandan Revanur's user avatar
2 votes

What does the "atomic pseudo charge-density" in the POTCAR file stand for?

I'm not a VASP user, so I don't know for certain, but I expect that it contains the atomic pseudo-charge density on a radial grid, using logarithmic coordinates. This is the usual way to express the ...
Phil Hasnip's user avatar
  • 7,187
1 vote

k-path for phonon band structure

The question was: "but why do some articles use different path" However, no article was provided that uses a different path. ProfM said: "I agree there is no reason why the two paths ...

Only top scored, non community-wiki answers of a minimum length are eligible