9
votes
Extracting data from a file, using python or bash. Requesting help
I have condensed the bash script by using arrays.
...
- 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
...
- 4,366
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 ...
- 3,535
6
votes
Accepted
Elastic property in Voigt, Reuss and Hill approximations
Voigt and Reuss bounds are considered as limits within which the polycrystalline elastic modulus can exist. Many other bounds have been proposed subsequently to bridge the gap between theoretical ...
- 4,366
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:
...
- 4,128
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 ...
- 3,535
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:
...
- 3,535
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....
- 4,366
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 ...
- 8,277
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 <...
- 7,401
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 ...
- 1,336
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 ...
- 3,535
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 ...
- 2,962
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 ...
- 1,336
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 ...
- 3,145
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 ...
- 8,277
1
vote
Accepted
How to calculate height of the center of the H2 molecule from surface via ASE?
Here is simple template which print Z-distance between centre of $\ce{H_2}$ molecule and nearest $\ce{Pt}$ atom.
Feel free to edit and plot.
...
- 4,366
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