[Pw_forum] cpmd2upf conversion
giannozz at nest.sns.it
Thu Jan 29 10:30:14 CET 2004
On Wednesday 28 January 2004 16:33, Jonathan Breeze wrote:
> In the upftool 'cpmd2upf', after reading the &POTENTIAL tag, the program
> read (iunps,*) mesh_, amesh
> Unfortunately, the CPMD pseudopotential file only has a single entry
> after &POTENTIAL (that is, no amesh value).
there are several different formats of CPMD pseudopotentials, and no
documentation. The converter works for one specific case, i.e., the only
one I know. "amesh" is a parameter of the logarithmic grid and can be
inferred from it: r(i) = r_0*exp(i*amesh) (grid not starting from 0) or
r(i) = r_0*(exp(i*amesh) -1) (grid starting from 0). Maybe your CPMD
potential does not use a logarithmic grid.
About your second question: I have been told that somebody is working
on D3 right now. If you have successfully used a previous version, you
can easily verify if the new version is working: the input data of D3.x and
of the phonon code is little changed from previous versions.
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
More information about the users