[QE-users] HP code not recognizing DFT+U is active

[a.pramos]

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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