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.
