header of DOSCAR

Problems running VASP: crashes, internal errors, "wrong" results.


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konglt

header of DOSCAR

#1 Post by konglt » Wed Apr 19, 2006 2:22 pm

I am afraid the "WDES%NCDIJ" in line 1655 of main.F should be "WDES%ISPIN", othewise the according value written to the header of DOSCAR is always 0, at least in my case.
However, the ISPIN information should be available in DOSCAR.
Last edited by konglt on Wed Apr 19, 2006 2:22 pm, edited 1 time in total.

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header of DOSCAR

#2 Post by admin » Wed Apr 26, 2006 9:30 am

NCDIJ is a more general index, also including the possibility for non-collinear magnetism. However, the header is written at a very early stage of the run (and is not used otherwise, it has to be treated
like a comment in that respect).
Last edited by admin on Wed Apr 26, 2006 9:30 am, edited 1 time in total.

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