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

[Iurii TIMROV]

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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