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

Fri Aug 12 15:23:07 CEST 2022

Dear Stefano,

Hi, and nice to hear from you.

In fact, my purpose of sharing the inputs and outputs is to help the 
Developers to make bug-fix on the code AND_NOT other people. Of course, the 
completed results will be published for use of other members. By the way, 
what do you mean by "for the sake of transparency"?

Cheers,

mahmoud

From: Stefano Baroni <baroni at sissa.it>
To: Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>, Quantum ESPRESSO users 
Forum <users at lists.quantum-espresso.org>
Cc: Iurii Timrov <iurii.timrov at epfl.ch>
Date: Fri, 12 Aug 2022 15:03:14 +0200
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in 
QE7.1   and QE6.7

Dear Mahmoud,

I thing that for the sake of transparency and in the interest of all the 
members of this mailing list, it would be better that you post your date to 
this mailing list.

Regards
Stefano Baroni

On 12 Aug 2022, at 12:34, Mahmoud Payami Shabestari via users 
<users at lists.quantum-espresso.org> wrote:

Dear Iurii,

If you permit, I will sent the two inputs and outputs to your private email 
address.

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: Fri, 12 Aug 2022 08:14:04 +0000
Subject: Re: [QE-users] different eigenvalues results for PW/example08 in 
QE7.1   and QE6.7

> 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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