[QE-users] QE-7.1 does not support NCPP

[Iurii TIMROV]

As usual, could you send please all the needed files to reproduce the error?

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: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>
Sent: Thursday, August 18, 2022 9:16:32 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 does not support NCPP

Dear Iurii,

Hi.
The bug-fix:
https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs
solved the problem for NCPP, but the following problem is appeared for Full-Rel USPP:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     Hubbard manifold with zero occupations is not allowed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Best regards,
Mahmoud



From: Iurii TIMROV via users <users at lists.quantum-espresso.org>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Date: Mon, 15 Aug 2022 17:02:21 +0000
Subject: Re: [QE-users] QE-7.1 does not support NCPP

There are two solutions:

  1.  In the pseudo that you use capitalize the atomic labels (2p -> 2P)

       or
       2. Use the fixed version of the code: https://gitlab.com/QEF/q-e/-/merge_requests/1948/diffs

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: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>
Sent: Monday, August 15, 2022 2:00:52 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] QE-7.1 does not support NCPP

Dear Iurii,

Hi.
Thank you so much for your reply.
As you suggested, I uploaded the input, output, and PP to google drive:

https://drive.google.com/file/d/17_qAiCmq4G7ZrhcdR0jmeliTjZEQLMnR/view?usp=sharing

Thank you in advance.
Best regards,
mahmoud



Please provide the input and output files of your calculations so that we can investigate the issue (e.g. using the public Google Drive repository).

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 Mahmoud Payami Shabestari via users <users at lists.quantum-espresso.org>
Sent: Monday, August 15, 2022 12:10:30 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] QE-7.1 does not support NCPP

Dear QE-7.1 Developers,

Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of reading the PP information the following error appears:

%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     Mismatch between the requested and available manifolds
%%%%%%%%%%%%%%%%%%%%%

I would be grateful for any solution for this problem.

Best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran

Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
--------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220818/4e846086/attachment.html>