[Pw_forum] pseudopotential conversion

[Francesco Antoniella]

Il gio, 2004-03-25 alle 18:20, Silviu Zilberman ha scritto:
> 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. 
I remember a little difference caused from the choice of simpson
integration routine: at the time of the writing of the converter we
choose to use the integration routine from the PWSCF code that is
slightly different from the cmpd one.
This can account for the little differences.
Francesco
> In most 
> cases these would be minor differences, however for me it made a difference.
> 
> Silviu.
> 
> 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
> >
> >--
> >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
> >
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> >
> 
> 
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> Zilberman Silviu, PhD
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