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7

The community wiki by Tyberius is a bit misleading here, you are not doing molecular dynamics calculations (IBRION=0) but likely a geometry optimization (IBRION=1,2,3). In the case of geometry optimization, the CHGCAR is not the predicted charge density, but is instead the charge density of the last completed step. For this reason, you should find no ...


5

In the passage just above what you quoted, it says: For dynamic simulation (IBRION=0), the charge density on the file is the predicted charge density for the next step: i.e. it is compatible with the CONTCAR file, but incompatible with the last positions in the OUTCAR file. This means while the density in the CHGCAR file is a density for the position given ...


9

Suggestions for Molecular-Like Systems (not periodic unit cells) I'll make some general suggestions for molecular / isolated systems, not crystals. (In the case of periodic systems, some methods aren't available or are different.) You mentioned increasing the number of self-consistent steps. If your SCF calculation doesn't converge, there are a variety of ...


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