Lei
### Problem I want to use different versions of GGA-tag in INCAR, e.g. PBEsol or revPBE, how to specify that in pymatgen? I didn't find the functionality of specifying functional_tags...
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. ```...
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...
Can you explain the meaning of the MC output in debug mode? linear index: the i-th atom in the supercell written in the element order of the prim.json ? b,...
When I do casm enum on only a-b plane, it could generates the weird transformation matrix. Is it a bug of the program? Should I avoid transformation matrix like this:...
Dear CASM developers, My current best fit should first make sure the endmember is correct and fixed to zero. Otherwise the clex hull has no thermodynamic meaning. As far as...
Hey, I didn't find reference about the definition of these three keys in properties.json file. How are they calculated and what are their physical meaning? Besides, there seems a bug...
Hi, I am trying to query deformation information to exclude those with large deformation from my training set. In the report folder, successful entries have the atomic_deformation_cost data. But casm...