Lei
Does CASM have the relevant function to plot eci vs. cluster diameter for the purpose of checking eci convergence? Thanks,
Dear CASM developers, The unit of energy is eV/prim cell, right? The formation_energy I believe is eV/atom. When I set the chemical_reference energy, the DFT version of formation_energy looks OK,...
Dear CASM developers, The configs were completed with calculations, with energy values. Surprisingly, I cannot do casm update: May I know why?? casm update -- Read: Settings -- { "force"...
Dear CASM developers, I have enumerated over 80k configs, but I only want to calculate a few hundred for the training set. Is there any way or convenient built-in operators...
Dear CASM developers, I got three sets of ECIs fitted from three algorithms. My question is that is there any preference of which one is better? From GA, 40s terms,...
Dear CASM developers, When running the demo MC folder 'grid' for ZrO, I got errors: Traceback (most recent call last): File "/global/u2/v/voz5005/ZrO/mc/grid/run.py", line 204, in submit_T_up(T_grid, xi_grid) File "/global/u2/v/voz5005/ZrO/mc/grid/run.py", line...
Dear CASM developers, I tried running a GC LTE for my system. By specifying the param_chem_pot(a), the oxide configuration falls off the neutral configuration. I am wondering if by possibly...
Dilute concentration needs large supercell. However, enum random seems have to start from the smallest supercell, and it accounts duplicates for nconfigs. Could you give a quick command to enumerate...
Dear CASM developers, I am wondering that a brute-force way of generating and fitting a set of clusters within a given cutoff radius might not be good for a 2D...
Dear CASM developers, When I was trying using casm-report to generate the properties.calc.json files, it will stop at the structure that failed. This is inefficient when I have a sparse...