[Pw_forum] How to convert CPMD pseudopotential to UPF format

[Axel Kohlmeyer]

On Thu, 21 Jun 2007, Paolo Giannozzi wrote:

PG> 
PG> On Jun 21, 2007, at 8:10 , Clark Lee wrote:
PG> 
PG> > Does anyone know how to convert a pseudopotential in CPMD format 
PG> > (*.psp)
PG> >  UPF format that can be used in PWSCF code. Thanks
PG> 
PG> upftools/cpmd2upf.x

...with some restrictions!

it does not work for goedecker pseudopotentials,
and also there are quite a few cpmd potential files
'in the wild' that work correctly in cpmd but are
not fully conformant to the format that cpmd2upf.x
is expecting. there is no way that this can be fixed
consistently within cpmd2upf.x. 

so all converted cpmd pseudopotentials, need to be 
carefully tested.

the safer way is to take the parameters from the &INFO
section of the cpmd potential and try to re-create the
it with the integrated atomic code of QE.

cheers,
   axel.

PG> ---
PG> Paolo Giannozzi, Democritos and University of Udine, Italy
PG> 
PG> 
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PG> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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