[Pw_forum] NLCC with vdb pseudopotentials

Paolo Giannozzi giannozz at nest.sns.it
Wed Feb 18 12:07:08 CET 2004

On Wednesday 18 February 2004 03:36, Erik Santiso wrote:

> I've been trying to run some scf calculations on simple hydrocarbon
> molecules using pwscf with vdb pseudopotentials. Before using pwscf,
> I was working with the CPMD code. I found that whenever I use a vdb
> pseudopotential that was generated with non-linear core correction,
> pwscf gives me different results.

and which one is the good one? 

If you have any evidence that pwscf yields wrong results in a specific 
case, please submit enough data to allow reproducing the problem 
(i.e. input, output, pseudopotentials)

> I also have trouble converging 'relax' calculations when nlcc is included.

this might be an unrelated problem

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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