Javeed Ahmad Dar

@xivh , have done my DFT calculations ( not within the CASM) separately, now i have folders with vasp output files. when i use casm-calc --report it gives error of...

where should i keep my all completed calculations (i have various folders with "POSCAR,CONTCAR, OUTCAR, vasprun.xml" files) to run the casm-calc --report?

i don't have any folder with name "SCELXXXX". if i have done calculations by myself, i don't have to create any configurations then? i have created all the possible configurations...

i have created the directories namely "SCELXXXX" which contain the different configurations, but i have already results of 700 configurations in separate folders, now the thing is i don't have...

i am working on cluster expansion project, i want to create the CE and DFT convex hulls first.

when i tried to import one structure by giving the path as you mentioned above i got the "...reports/import_report.1/map_success.json" written as : [ { "atomic_deformation_cost" : 0.000000000000, "best_score" : null,...

thanks, yes its there i can see now. i gave path to only one POSCAR file, but it generated the two confignames as: SCEL4_2_2_1_0_0_0/0 SCEL8_2_2_2_0_0_0/0 it should generate only one?...

in the casm_0.3, i used the use vasp.relax.report in each directory containing vasp output files and it could generate the properties,calc.json file, but its not working in this version.

thanks. the function you mentioned, i could generate the properties.calc.json file. but when i try to import by ccasm import --batch file --ideal --data --min-energy its not working.

ERROR: unrecognised option '--ideal' when i tried to use only the ccasm import --batch file it just imports the structure only, not any calculation data.