CASMcode
CASMcode copied to clipboard
prisms-center
First-principles statistical mechanical software for the study of multi-component crystalline solids
What is the best way to choose the clusters diameters when we have the different size supercells?
Hello I am trying to perform canonical MC calculations with A,B and vacancy (Va) as the components of the alloy at a certain temperature. So, my training DFT data contains...
how to enumerate conventional unit cell instead of starting with primitive cell? suppose I have a vesta cif file for a conventional unit cell, now I want to enumerate that...
Hello I am trying to perform canonical MC calculations with A,B and Va as the components of the alloy at a certain temperature (to begin with I took 5K). I...
`casm enum --method ConfigEnumAllOccupations` fails when creating primitive supercells of a configuration that also require new supercells. Error message: ``` Write supercell database... ERROR: Error in Supercell::primclex(): does not exist...
Dear CASM developers, In the case that I want to modify the total energy at 0 K from DFT by, say, adding vibrational contribution, or any other type of corrections,...
Dear CASM developers, Wondering if vibrational entropy is or being considered in the CASM package right now? If not, what could be the best way to incorporate it under the...
The latest version of CASM deletes conditions.$i folders after finishing step i. Is there a way to keep them? I set the storage but it doesn't work as expected. ```...
Hello I have couple of queries regarding the subject of the issue. 1: I was wondering how the "dependent_runs" would effect my canonical MC results performed at different temperatures. I...
Dear CASM developers, Should I modify the casm update conditions or any python wrappers? Even the simplest 1*1*1 supercell cannot be mapped. I checked the CONTCAR and POSCAR, they are...
Metadata
Owner
Metadata
First-principles statistical mechanical software for the study of multi-component crystalline solids