Questions tagged [software-assistance]

Questions asking for assistance with the use or compilation of a software.

5 questions with no upvoted or accepted answers
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8
votes
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125 views

Error while doing a band structure calculation in Quantum ESPRESSO

I have been using BURAI GUI of Quantum ESPRESSO to calculate the optical properties of ZnSe quantum dots. But first I wanted to calculate the electronic band structure. After running the calculation ...
7
votes
0answers
49 views

Convert standard image file format to py4DSTEM datacube?

I want to analyze a diffraction pattern. Py4dSTEM is asking for a datacube to start with. I thought it might be able to convert an image to this format: ...
6
votes
0answers
41 views

Error when using pycotem to index an electron diffraction pattern?

In the pycotem code, this error comes up when using the Diffraction GUI. ...
6
votes
0answers
108 views

Fix deposit and USER-REAXC: pre-allocating memory for atoms when using LAMMPS with ReaxFF

I would like to use "fix deposit" with ReaxFF to add atoms to a simulation in which I deposit molecules on a surface. I have built working scripts for my system with other force fields. ...
4
votes
0answers
69 views

Error while installing ShengBTE

I am trying to install the thirdorder script that is mean to work in tandem with ShengBTE on an Ubuntu OS, but I'm getting the following error: ...