[Pw_forum] GIPAW: impossible value for nrc

Lorenzo Paulatto 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  
post-processing tools).


Lorenzo Paulatto
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***

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