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Questions related from Shubham Kumar Pandey
I am trying to perform single-atom Pt(111) bulk structure calculation with IBRION=3. Unfortunately, I am receiving an error "LAPACK: Routine ZPOTRF failed! INFO:1 KPOINT:1 SPIN:1". I even tried to...
05 April 2022 3,819 0 View
I tried XTB-CREST conformation search but that did not work properly with constraints. Luckily Avogadro works fine for conformation search but the only limitation of Avogadro is it's not available...
24 January 2022 3,546 1 View
