`workfunc` may fail on `LNONCOLLINEAR=T` systems.

Ionizing / rsgrad

A VASP calculation monitor. Written in Rust

MIT License

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`workfunc` may fail on `LNONCOLLINEAR=T` systems. #8

Closed Ionizing closed 4 months ago

Ionizing commented 4 months ago

The LOCPOT produced by -ncl version of VASP adds extra data on the tail of each local potential dataset, which leads to inconsistent data.len() with ngrid.prod().

Ionizing commented 4 months ago

It seems that for ncl system or ISPIN=2 system, VASP will write the atomic magnetic moment for each ion in LOCPOT file.

Ionizing commented 4 months ago

Decide to drop the atomic magnetic moment when parsing LOCPOT.