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header of DOSCAR

Posted: Wed Apr 19, 2006 2:22 pm
by konglt
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.

header of DOSCAR

Posted: Wed Apr 26, 2006 9:30 am
by admin
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).