[QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

[Iurii TIMROV]

> In a system I am investigating, searching the global minimum-energy state out of all possible occupation-matrix configurations, I found two configurations (using starting_ns_eigenvalue()=1), that the results of energy and geometry were different for the same input !!!


This is strange. I would need to look at two calculations (input and output) that give different results in order to provide some feedback.


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 11, 2022 5:53:49 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

Dear Iurii,

Thank you for your reply.
I found out maybe something wrong has been happened in coding.
In a system I am investigating, searching the global minimum-energy state out of all possible occupation-matrix configurations, I found two configurations (using starting_ns_eigenvalue()=1), that the results of energy and geometry were different for the same input !!!
Does this imply that the old versions are bug-fixed in QE-7.1?

Best regards,
Mahmoud




From: Iurii TIMROV <iurii.timrov at epfl.ch>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>, "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
Date: Thu, 11 Aug 2022 10:33:10 +0000
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1   and QE6.7

In example08, after the 1st iteration the eigenvalues are:


spin  1
    eigenvalues:
  0.987  0.987  0.997  0.997  0.999
spin  2
    eigenvalues:
  0.200  0.200  0.335  0.335  0.384


The non-degenerate eigenvalue is the 5th one (spin 2) and not the 3rd one. That's why in QE7.1 it was corrected to the 5th one while in QE6.7 it was not correct. I presume that in the old versions of the code it was the 3rd one, but then since the code evolves a lot, there were some changes and the example was not updated.

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: Wednesday, August 10, 2022 7:23:00 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

Dear QE Developers,

Hi.
I noticed that in example08 of PW (DFT+U applied for FeO), the eigenvalues in iteration 1 are different depending on using QE-6.7 or Qe-7.1. For example, in QE-6.7 the non-degenerate eigenvalue is for m=0, (the third one) while it is for m=2 (the fifth one) in QE-7.1.
But the final results for E_tot are similar.
I would highly appreciate if somebody please provide comments on this issue.

With best regards,
Mahmoud Payami

NSTRI, AEOI, Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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