[Pw_forum] convert a pseudopotential in UPF format of PWSCF to CPMD format

[Axel Kohlmeyer]

On Tue, 15 Nov 2005, Adeagbo Waheed Adeniyi wrote:

WA> Dear PWSCF users,

dear adeagbo,

WA> Does anyone know how to convert a pseudopotential in UPF format of
WA> PWSCF to a format that can be used in CPMD code.

not as such. which one do you need to convert?

you can use a few of the potentials directly, since
there is (experimental) support for norm-conserving 
pseudopotentials UPF format. in my experience, recreating
the potential file with the parameters given in the
UPF file is the safer route.

note that ultra-softs and potentials with NLCC are not 
supported at all with the UPF reader in cpmd.


best regards,
    axel.

WA> Thanks
WA> 
WA> Regards
WA> Adeagbo
WA> 
WA> 
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WA> Waheed Adeniyi Adeagbo     e-mail:waheed.adeagbo at theochem.ruhr-uni-bochum.de
WA>                                                  adeagbo at thp.uni-duisburg.de 
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-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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