[QE-users] "wrong offset" error when using SG15 pseudo

[Matteo Cococcioni]

Dear Sergey,

try to give a look inside your SG15 pseudopotential for Mn. For some reason
the code does not find the d states it is expecting to use for the +U
correction. If you do a calculation with dft_plus_u = .false. can you
compute the projected density of states? Do you get anything on the 3d
states? If projwfc finds them then also pw should find the 3d states.

Best,

Matteo



Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <proffess at yandex.ru>
ha scritto:

> Hello all,
>
> I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020
> version). First element in my structure is "Mn". I immediately got this
> error message:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine offset_atom_wfc (1):
>      wrong offset
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Looking at the archives for similar error message, I found that it is
> related that atomic element is not defined in "tabd.f90". But certainly Mn
> element is implemented.
>
> When I changed pseudopotentials to different one, no such message appears.
>
> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
> calculations?
>
> Thanks,
>  Sergey
>
> USF
>
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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it <lucio.andreani at unipv.it>
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