[CPMD-list] Format and converter

[Axel Kohlmeyer]

On Mon, 6 Sep 2004, BOUYER Frédéric 153746 wrote:

dear frederic,

the upf format reader in cpmd is quite new and does not
support NLCC. if you use upf formatted files, keywords
like NLCC or KLEINMAN-BYLANDER or LMAX=, LOCAL=, etc
should be ignored, since this is encoded into the pseudopotential
file (unlike with the native CPMD format).
also, the upf converters from the pwscf package do not 
always work 100% correctly, you may need to fix-up the 
files manually later. IIRC, the fhi2upf converter does
not handle NLCC at all. 
finally, i have not yet been able to read a pseudopotential in UPF 
format into CPMD correctly, that has more than one non-local channel. 
there must be a bug hiding somewhere.

so if you _need_ a pseudopotential with NLCC, that is not yet 
available, you have to use the CPMD native pseudopotential format.
the program from juerg's homepage does that directly, but
does not come with the various tools to check the pseudopotential,
like paolo gianozzi's package of the fhiPP package. for the
latter ones you have to convert, with the additional risk
of screwing up the pseudopotential during the conversion. 
what has to be put where and in which units is not very well documented.

for more details, please have a look at the sources: recpnew.F, recpupf.F

axel.

FB> Dear all,
FB>  
FB> One more question about PP formats and converters : is it true that CPMD
FB> reads the NLCC format if it is directly written in the CPMD format, and can
FB> not read NLCC if it is in the UPF format ? (even if the NLCC keyword is
FB> specified in the input file)
FB> If so, and if we want to use NLCC, we have to produce PP in CPMD format, for
FB> instance with the use of the last converter given by Alex, and not the
FB> converter fhi2upf given with PWSCF...
FB>  
FB> Frédéric
FB> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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