[Pw_forum] R: Problems computing cholesky
Carlo Motta
MOTTAC at tcd.ie
Wed May 6 16:41:01 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).
V.pbe-sp-van.UPF
O.pbe-mt.UPF
Cs.pbe-mt_bw.UPF
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,
--
Carlo Motta
PostDoc Researcher
School of Physics and CRANN, IE Mob.: +353 (0) 83440 8930
Trinity College Dublin, IT Mob: +39 3286845055
Dublin 2, IRELAND
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