[CPMD-list] how use pseudopotential in Giannozzi's format

[Oleg Yazyev]

Dear Eduardo,

Friday, September 3, 2004, 6:36:48 PM, you wrote:


EAMP> Hello,

EAMP> I need to run CPMD with a pseudopotential generated with the code of
EAMP> Paolo Giannozzi. (file Te.pz-mt_spd.NC)
EAMP> I tested this file with the codes FPMD and PWSCF (converted to format
EAMP> UPF).
EAMP> I am unable to use it with CPMD, probably because the format isno correct.

EAMP> question 1) Can I use the file directly or using any tool to convert to
EAMP> the CPMD format (what is the native CPMD format?)

There is the tool called ps2cp in the package of Paolo Giannozzi. It
converts his format to CPMD format w/o any problem. Don't forget
to specify pseudo wafunction file (not all-electron) when it requests
for the wavefunction file.


-- 
Best regards,
 Oleg


______________________________________________________
Oleg Yazyev
Institute of Molecular and Biological Chemistry
Swiss Federal Institute of Technology in Lausanne (EPFL)
EPFL - BCH
CH-1015 Lausanne (Switzerland)
Tel.: +41 21 693 9881
E-mail: oleg.yazyev at epfl.ch
WWW: http://icmbcu001.epfl.ch/yazyev/index.html
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