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
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