Hi Matteo and Iurii,
Thanks. I'm not quite sure where to look at pseudopotential. I checked header:
<!-- -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="Martin Schlipf and Francois Gygi"
date="150105"
comment=""
element="Mn"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="F"
functional="PBE"
z_valence=" 15.00"
total_psenergy=" -9.91930864040E+01"
rho_cutoff=" 6.01000000000E+00"
l_max="2"
l_local="-1"
mesh_size=" 602"
number_of_wfc="0"
number_of_proj="6"/>
Is this record "has_wfc = F" relevant?
I used the one from official SG15 library:
Sergey
30.10.2020, 12:08, "Timrov Iurii" <iurii.tim...@epfl.ch>:
> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?
Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version).
Greetings,
Iurii
From: users <users-boun...@lists.quantum-espresso.org> on behalf of Matteo Cococcioni <matteo.cococci...@unipv.it>
Sent: Friday, October 30, 2020 10:00:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo,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 <proff...@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,SergeyUSF
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Matteo Cococcioni
Department of PhysicsUniversity of Pavia
Via Bassi 6, I-27100 Pavia, Italy
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e-mail matteo.cococci...@unipv.it_______________________________________________
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