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) users mailing listus...@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
[QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Dear QE users I am trying to calculate the zpl of a material with defect, as I have read to do it I need to optimize the geometry in the excited state of interest and calculate its energy, to do it normally is used the DeltaSCF method, which constrains the bands occupations. I understand that in QE the bands occupations can be assigned manually by specifying the options "occupations='from_input' " and "occupations='from_input' " and "occupations='from_input' ". OCCUPATIONS 1.0 1.0 . 0.0 0.0. spin up 1.0 1.0 . 0.0 0.0. spin down It is the first time that I try to do this calculation in this program, and I would like to know: I would like to know: By specifying the two options mentioned above, the order of the orbitals remains unchanged during the whole optimization process? Is it necessary to use some specific diaginalization algorithm? Is it necessary to specify any other option? 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Fail to generate lead.mmn and lead.amn file
Dear all, I am trying to run the examples given in QE tutorial 2022 by QE7.2 on the cloud supercomputing system, but I meet some problem. I am doing the fourth step of Day1 exercise6. However, when the program finished, it didn't generate lead.mmn and lead.amn which is supposed to be generated. This is my file to sbatch the command #!/bin/bash #SBATCH -p amd_512 #SBATCH -N 1 #SBATCH -n 1 source /public3/soft/modules/module.sh module load mpi/intel/17.0.7-thc export PATH=/public3/home/scg9084/wzy/wannier90-3.1.0:$PATH srun pw2wannier90.x < 05_pw2wan.in > pw2wan.out my lead.win file is given in the attached file which is same to the file given in the tutorial. What happened? Where should I change? Could you please help me? Thank you very much! lead.win Description: Binary data ___ 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
