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

[Iurii TIMROV]

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
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