Lei

Is it because my POSCAR is in selective dynamics mode?

I manually changed those artificial *_mobile/*_fixed atomic species to T T T/F F F.

Hi Jianjun, I don't know exactly what you mentioned here. Yours might be that one structure goes to another structure by relaxation, or one configuration goes to another configuration, making...

Hi Brian, Can you help out? I am not sure what is min-energy or min-deformation rule. Thanks!

Thanks Brian, Yeah just as you said, the relaxed state has large atomic displacement, and volume/shape distortions. I guess this makes mapping to the prototype difficult. May I know the...

Tried different composition but still 'segmentation fault'. Any comments?

ERROR running Canonical Monte Carlo. get_value< Array > called on null Value

Appreciate your help! Here is my latest input file, I got another error message. How to avoid that? -- Check: For existing calculations -- calculations already complete. { "comment" :...

I am trying to use simulated annealing MC to generate configs for me in a SCEL32 supercell. Wondering where the newly-generated configs from MC are stored and located, where is...

Thanks, but what if I want to rerun the canonical MC with different settings? This "already complete" thing prevents me doing that. Do I need to clear something related with...