Thank you for your answer, you can try to perform some tests and the results are as expected.
________________________________ De: users <users-boun...@lists.quantum-espresso.org> en nombre de Lorenzo Paulatto <lorenzo.paula...@cnrs.fr> Enviado: lunes, 4 de marzo de 2024 2:35 a. m. Para: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Asunto: Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF On 3/4/24 06:20, Wilber Muriel wrote: "occupations='from_input' " and "occupations='from_input' " and "occupations='from_input' ". Well, you only need to set it once. However, note that this option is only supposed to be used with a single k-point. I do not think it works with more than one 9apart from being very cumbersome to use) OCCUPATIONS 1.0 1.0 ..... 0.0 0.0..... spin up 1.0 1.0 ..... 0.0 0.0..... spin down I would like to know: By specifying the two options mentioned above, the order of the orbitals remains unchanged during the whole optimization process? No, the orbitals do what they want with the aim to minimize the total energy, and the fact that the eigenvalues are sorted in increasing order of energy. Is it necessary to use some specific diaginalization algorithm? Is it necessary to specify any other option? Not that I know, I'm also note sure it will work the way you are trying to do. I recommend you try to reproduce some simple literature case first. cheers If any user can provide me with a tutorial, I would be very grateful. Thank you for your attention Wilver M. PhD Student in Physics University Of Chile _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
