CASMcode
CASMcode copied to clipboard
prisms-center
First-principles statistical mechanical software for the study of multi-component crystalline solids
 Could you show the detailed commands?
Should i remove the structures with very large distortions, as CE is not able to predict those correctly. few are the DFT ground state structures also and CE is not...
Hello Can we calculate the Warren–Cowley Short-Range Order (SRO) parameters from Monte Carlo simulations? Or is there any other ways to calculate this parameter? Any suggestion is much appreciated. With...
I did the enumeration by Pymatgen and When i imported my DFT data, CASM created some additional configurations, but those are without any DFT data ( energies, converged structures). these...
Does CASM give the energies as eV/prim, prim can have any number of sites, is vacancy also considered during the formation energy calculation? sel.query([comp, Ef, clEf, hull_dist, cl_hull_dist]) above will...
I have my casm learn input file with some compositions, How to choose the chemical potential range to include all the compositions? is it necessary it should include all my...
I have done my calculation on my own server with the enumeration part done my Pymatgen. When i use the prim file for initializing the casm project it gives me...
After exporting this cif file into POSCAR, A 0.5000 0.000000 0.000000 0.000000 Biso 1.000000 A B 0.7500 0.333333 0.666667 0.000000 Biso 1.000000 B C 1.0 0.333333 0.000000 0.250000 Biso 1.000000...
In this POSCAR ,[POSCAR.zip](https://github.com/prisms-center/CASMcode/files/14144242/POSCAR.zip) symmetry is changing or lattice vector is changing while creating `prim.json` or following `prim.niggli.json` by , `ccasm init --prim POSCAR --write-prim`. That's why I am getting...
Hello, thank u for the great software. I am a beginner in this code. I have a query about how to check structure stability by calculating and then plotting convex...
Metadata
Owner
Metadata
First-principles statistical mechanical software for the study of multi-component crystalline solids