Lei
++ status: complete next task: None mv run.final Complete VASP job: /pscratch/sd/v/voz5005/RuO2/casm/211/srun64/casm/training_data/SCEL2_2_1_1_0_0_1/6/calctype.default/run.final rm: gzip: Traceback (most recent call last): File "", line 1, in File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/relax.py", line 122, in run...
Dear CASM developers, The Direct mode is not supported? casm update -- Read: Settings -- { "force" : false, "mapping" : { "cost_tol" : 0.000010000000, "fix_lattice" : false, "fix_volume" :...
++ status: complete next task: None mv run.final Complete VASP job: /pscratch/sd/v/voz5005/RuO2/casm/211/srun64/casm/training_data/SCEL1_1_1_1_0_0_0/1/calctype.default/run.final rm: gzip: Traceback (most recent call last): File "", line 1, in File "/global/homes/v/voz5005/.conda/envs/casm/lib/python3.9/site-packages/casm/vaspwrapper/relax.py", line 122, in run...
Dear CASM developers, CASM seems can detect the time taken for relaxation loop, and if it beyond a certain threshold, CASM will think VASP is frozen and kill the job?...
As the title said, where I could set this functionality in CASM? This selective dynamics is absent in prim.json, I am not sure where I could add it. Thanks!
Dear CASM developers, When I was trying canonical MC for my system, MC steps stopped in the middle with 'Segmentation fault'. Besides, I am also confused with a few other...
Dear CASM developers, I know Anton's phenomenal work on the local cluster expansion+KMC in estimating conductivity. I assume it is carried out in CASM? However, I cannot find these features...
Hello, I was trying to simulate the annealing process from a high-T to room-T. I am wondering if the incremental condition T has the physical meaning of cooling rate? If...
Dear CASM developers, I found that although the formation energies at 0K CE are zero for two end members (as they are set as references), the ones generated from finite-T...
Dear CASM developers, Wondering whether CASM can do MC simulations with specified sublattice, i.e. certain sublattice ordering is fixed while only the rest sublattices can do canonical metropolis exchange? Currently,...