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

[Paolo Giannozzi]

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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216