For GGA and GGA+U there are quite a few options, but I recommend to have a look
here: https://www.materialscloud.org/discover/sssp/table/efficiency
For PBE0, you can also try the ones mentioned above. But hybrids with US and
PAW in QE are slow as far as I know, so better to try NC (maybe PseudoDojo or
SG15).
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: NAIMI SALMA
Sent: Friday, March 3, 2023 11:00:14 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Why do I get the message no atomic wavefunctions in
pseudopotential?
Dear Iurii,
I want to do a comparison between GGA, GGA+U and PBE0, by studying the
electronic and optical properties. In this case which pseudopotential can I use?
--
Salma NAIMI
PhD student - Mohamed 5 University-Rabat
From: users on behalf of Iurii
TIMROV via users
Sent: Friday, March 3, 2023 10:32 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] Why do I get the message no atomic wavefunctions in
pseudopotential?
The attached input file does not correspond to GGA+U calculation but to PBE0.
Anyways, you should change the pseudopotentials for Hubbard atoms because the
ones that you use seem do not contain the atomic orbitals which are needed to
construct Hubbard projectors of GGA+U.
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of NAIMI SALMA
Sent: Thursday, March 2, 2023 10:13:24 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Why do I get the message no atomic wavefunctions in
pseudopotential?
Dear experts,
I tried to run 'vc-relax' calculation using NC pseudopotentials on CuI for
GGA+U, but I got the following message in the output :
Any further DFT definition will be discarded
Please, verify this is what you really want
%%
Error in routine offset_atom_wfc (1):
no atomic wavefunctions in pseudopotential file for species # 1
use a pseudopotential file with atomic wavefunctions!
%%
stopping ...
Dear experts, you will find attached my input file.
How can I fix this problem please!
Salma NAIMI
PhD student - Mohamed 5 University-Rabat
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