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
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konglt
header of 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
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).
like a comment in that respect).
Last edited by admin on Wed Apr 26, 2006 9:30 am, edited 1 time in total.