[Pw_forum] R: Problems computing cholesky

Carlo Motta 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,
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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