Compilation of structure container¶
Dear Hiphive teams,
I tried to compile the structure container as describe in (https://hiphive.materialsmodeling.org/advanced_topics/reference_calculations.html). but I do not know what should I set as "configurations" in the code?
for i, atoms in enumerate(configurations): sc.add_structure(atoms)
I have had five displaced supercells which I compute their forces with DFT via Wien2k and import them in hiphive via database. Should I replace the configurations with my supercells? could you please guide me? I have attached my codeask_code.txt
Edited by Atefe Marasi