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7 votes

SOC calculations in VASP

Sometimes the forces will be similar with and without SOC, so you can relax without SOC, and then do a single point calculation on the relaxed structure with SOC. When you do that calculation, you ...
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11 votes

Why does VASP use -O2 optimization by default rather than -O3?

This is a great question! Only a VASP developer involved in making that decision would be able to tell you precisely why they made that decision, but I will give you as many useful pieces of ...
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2 votes

Create doped structures to POSCAR files for vasp

Cluster Expansion Codes Several codes can help with fitting a cluster expansion (CE) to this problem. A cluster expansion uses (small-cell) computed DFT energies and maps them to short-range multi-...
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6 votes

Scripts to calculate ionic diffusivity

Short Version The differences have to do with possible discrepancies in the order of operations when computing MSD's, or with lengths of trajectories in different studies. For software packages, in ...
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