It's a bug that is present in v.7.1 and has been meanwhile fixed (not
sure when and where exactly). You should either download the development
version or wait for the new release (will be out presumably in a few weeks)
Paolo
On 14/01/2023 16:52, a.pramos wrote:
By "not run" I mean that it will immmediately give back an error
message. I reattach the input codes: when running the hp.in after the
scf.in, the hp.x routine will not function properly, alleging the
incorrect quantum numbers are assigned.
Álvaro
El 2023-01-12 17:53, Paolo Giannozzi escribió:
On 1/12/23 04:53, a.pramos wrote:
First of all, when including a V parameter in the SCF run between
both Ni-3d - O-2p and and Ni-4s - O-2p pairs, the SCF code will not run.
what does it mean "will not run"?
When deleting these interactions, and accounting only for the U
parameter for Ni-3d and Ni-4s, as in the input I attach, the SCF will
be completed smoothly
the input NiOHOpthp.in you provided has all U and V parameters and
works for me (at least with the development version)
but the hp code won't recognize DFT+U is active. I attach you the
inputs of the SCF and HP, as well as the output of HP with the error.
I don't see any HP input and output
Paolo
Best regards,
Álvaro
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