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

[Stefano Baroni]

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 <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 <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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