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

[Mahmoud Payami Shabestari]

Dear Iurii,



Hi, and thanks for your reply.

I inspected the case more carefully, and found out that in generating the 
FR-USPP we have to properly distribute the Hubbard electrons on (l-1/2) and 
(l+1/2) orbitals.

Thank you again,



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: Thu, 18 Aug 2022 12:29:22 +0000
Subject: Re: [QE-users] QE-7.1 does not support NCPP

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:
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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