[Pw_forum] pseudopotential conversion

Silviu Zilberman silviu at Princeton.EDU
Thu Mar 25 18:20:42 CET 2004

I tested the converter some time ago, and there are slight 
disagreements. I generated a NCPP (with the 'atom' code), and used it as 
input once in the original pw format, and once after converting to UPF. 
The differences in the energy are not huge, of the order of third/fourth 
decimal digit. It seems like a roundoff error of the converter. In most 
cases these would be minor differences, however for me it made a difference.


Paolo Giannozzi wrote:

>On Thursday 25 March 2004 15:29, Massimiliano Bonomi wrote:
>>Is it possible to convert a pseudopotential in UPF format to a format
>>suitable for cpmd??
>it is, but you have to write a converter. A converter for the other way 
>round is available, but little tested. Anyway, the most recent version
>(> november 2003) of cpmd should read the UPF format, at least for
>norm-conserving PPs
>Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
>Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>Pw_forum mailing list
>Pw_forum at pwscf.org

Zilberman Silviu, PhD
Post doctoral research associate
213 Frick Laboratory, Department of Chemistry 
Princeton University
Princeton, NJ 08544
phone: 609-258-1834
fax:   609-258-6746
silviu at Princeton.EDU
Yahoo! Messenger ID: silviu_zilberman

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