[Pw_forum] GIPAW: impossible value for nrc
paulatto at sissa.it
Wed Apr 22 14:37:37 CEST 2009
In data 22 aprile 2009 alle ore 14:32:09, Carlo Nervi
<carlo.nervi at unito.it> ha scritto:
> Dear all,
> I'm trying to use GIPAW module for NMR calculations.
> With the very helpful suggestions of Lorenzo Paulatto I generated the
> PAW Pseudopotentials of C and H, including gipaw. With these PP I
> performed geometry optimization whithin the cell (calculation='relax')
> and subsequently run the "calculation='scf'".
Sorry Carlo, I thought you had been following the bug report I'd opened on
qe-forge, so I didn't bothered to alert you when I was able to "fix" it.
The problem is quite complicated, but the resolution is simple: you have
to explicitly specify the &test namelist when generating a pseudopotential
with GIPAW data, otherwise if you have a "local" channel it won't be
stored correctly in the GIPAW section of the UPF file.
Then, you have to rerun the scf calculations! Or, at least, overwrite
manually the UPF files in the $OUTDIR/$PREFIX.save directory, because
GIPAW takes the UPF files from there, and only from there. Whatever you've
put in your pseudo directory is totally ignored by GIPAW (and most of the
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