Lei

And how to check or query those newly generated configs? Are they created in the training data folder within SCELXX subfolder? I am supposed to submit those new configs (larger...

Thanks! Below is my latest input file and output print to the screen: cat mp-cano-3.json { "comment" : "This is a sample input file. Unrecognized attributes (like the ones prepended...

It can run MC: "formation_energy" : [ 0.096443085149, 0.093892193088, 0.095864449704, 0.098483879071, 0.087980522153, 0.105817940877, 0.1190571 28397, 0.075669856202, 0.083095324370, 0.103616047311, 0.083099500748, 0.094600793887, 0.073442526761, 0.073134709116, 0.083625499 615, 0.099019370654, 0.086975481733, 0.089766075177, 0.104036894150, 0.085640021548, 0.070361385679,...

How to check the configurations afterward? How to submit those configurations for DFT running? I am still pretty vague about it. > They are just included in the project configuration...

It didn't go through the temperature increment from 2000K to 300K, meaning that the first temperature (2000K) step has trouble converging?

Would it be my supercell too small, e.g. SCEL32? Or because my bspecs only include pairs?

Any chance to fix the bug?

I wanted to do it from INCAR tags, just don't know how to do it.

Hi Brian, My train file is like this: # alias_or_name selected SCEL1_1_1_1_0_0_0/0 1 SCEL1_1_1_1_0_0_0/1 1 SCEL1_1_1_1_0_0_0/2 1 SCEL1_1_1_1_0_0_0/3 1 SCEL1_1_1_1_0_0_0/4 1 SCEL1_1_1_1_0_0_0/5 1 SCEL1_1_1_1_0_0_0/6 1 SCEL1_1_1_1_0_0_0/7 1 ...... Do you...

Hi Brian, I did what you said, but I got an error. Could you please help me on this? `{ "problem_specs": { "data": { "filename": "train.1.final_form_energy_sorted", "filetype": "selection", "X": "corr",...