pandeydhanshree

Hello Regarding the point "Another option is to enumerate a large set of test configurations (different volumes or orderings than your existing data), predict them with your cluster expansion, and...

Okay. Thanks a lot !!

Hello @darjaved You can import your VASP structure files using the casm import command. For example, execute the command: casm import -s settings.json -b subdirectories.txt You can see the details...

Thank you so much. I will try with a few more supercells to check the energy convergence. Besides formation energy, we also find potential energy in the output file. Is...

Thanks a lot. I will go through the paper and free energy integration part. With regards Dhanshree

Hello As mentioned above, 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...

Hello I am also having the same issue and need to use use CASM with QE as the calculator. Could you find out the solution ? If yes, could you...

Yes, I did and I have bspecs.json, clust.json, basis.json, WTa_Clexulator.cc, WTa_Clexulator.o, and WTa_Clexulator.so files in my basis_sets/bset.default directory.

Thank you for the suggestions. I tried the suggested debugging ideas and everything worked well. I updated the basis sets and could run "casm query -c train -k on_clex_hull" However,...

Hello I tried to make new project with less number of supercells (max vol=7) and hence less configurations and redid each step. Everything works well now. Thanks a lot. With...