[Pw_forum] R: Problems computing cholesky
MOTTAC at tcd.ie
Wed May 6 16:43:02 CEST 2015
Dear Lorenzo and Paolo,
thank you for getting me back on this.
Actually, replacing the pseudopotential of V with V.pbe-sp-van.UPF (from the database) solves the problem. So, I am using norm-conserving pseudopotentials for O and Cs and ultrasoft pseudopotential for V. I read that mixing should not be a problem.
One thing is still concerning me: all the pseudopotentials are scalar-relativistic (as read from the database).
However, in the scf output I get:
"At least one non s.o. pseudo"
Is that expected?
Also, with the same set of pseudopotentials I did a s.o. (lspinorb and noncolin = true) and a non-s.o. calculations, and the bandstructure is identical.
Many thanks again,
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