[Pw_forum] cpmd2upf conversion

Paolo Giannozzi 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
> executes
>      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

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