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Questions related from Dipta Mahanta
Hello VASP community, I'm running into an issue with my band structure calculations for FeS₂ pyrite (1 cubic unit cell, 12 atoms) where the resulting bands appear non-smooth and zigzag-like (see...
18 June 2025 9,804 2 View
With 12 atoms, it run. But when I increased to 96 atoms, also increasing nbnd, ecutwfc, ecutrho, its showing error: .... Band Structure calculation Davidson diagonalization with overlap c_bands:...
21 April 2023 9,442 10 View
