[Pw_forum] use of CASTEP USPP parameters
José C. Conesa
jcconesa at icp.csic.es
Tue Jun 27 18:19:49 CEST 2006
I am a licensed user of Accelrys' CASTEP package, which includes a
fairly extense library of ultrasoft pseudopotentials. The files in it have
(apart from a propietary format) a heading with pseudopotential-
determining parameters, but the format and contents of this heading is
to my knowledge not documented.
I should like to have a general procedure allowing to obtain, from the
data in that heading, a parameter file suitable as input to Vanderbilt's
USPP generating code, so that in the end a pseudopotential utilizable
in Espresso, and equivalent to one in the CASTEP library, can be
obtained. I know from Accelrys that a licensed CASTEP user is
allowed to do this. Has any of you experience in such a conversion?
Can you facilitate to me such a procedure?
Thanks in advance,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid - Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760
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