Of course those two configurations lead two two different meta-stable states that if one is looking for the GS it does not make a significant problem.
Mahmoud Payami From: "Mahmoud Payami Shabestari" <[email protected]> To: "Iurii TIMROV" <[email protected]>, "Quantum ESPRESSO users Forum" <[email protected]> Date: Thu, 11 Aug 2022 20:23:49 +0430 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 <[email protected]> To: Mahmoud Payami Shabestari <[email protected]>, "Quantum ESPRESSO users Forum" <[email protected]> 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 <[email protected]> on behalf of Mahmoud Payami Shabestari via users <[email protected]> Sent: Wednesday, August 10, 2022 7:23:00 PM To: [email protected] 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: [email protected] Phone: +98 (0)21 82066504 --------------------------------------------------------
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