[Pw_forum] NLCC with vdb pseudopotentials

Erik Santiso eesantis at unity.ncsu.edu
Wed Feb 18 03:36:23 CET 2004

Dear pwscf users,

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. I also have trouble converging 'relax'
calculations when nlcc is included. Has anybody else experienced the same
kind of problem? Do you know of a solution, other than generating the
pseudopotentials again without the nlcc? Thanks!

Erik Santiso.
North Carolina State University.

Vir prudens non contra ventum mingit.

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