[QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?

[Iurii TIMROV]

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 <salma_naimi at um5.ac.ma>
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 <users-bounces at lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users at lists.quantum-espresso.org>
Sent: Friday, March 3, 2023 10:32 AM
To: users at lists.quantum-espresso.org <users at 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 <users-bounces at lists.quantum-espresso.org> on behalf of NAIMI SALMA <salma_naimi at um5.ac.ma>
Sent: Thursday, March 2, 2023 10:13:24 PM
To: users at 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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