Dear Lorenzo, Thank you for your comment. I have already checked "volume' and it works only for ibrav=1 as mentioned in DOC. I can do a few scf runs around equilibrium parameters in a simple shell script that relates a, b, c for a given ibrav and then fit a parabola. But it seems to be possible to be implemented as an option in cell_dofree. If I am wrong please correct me.
Bests, Mahmoud ----- Original Message ----- From: Lorenzo Paulatto (lorenzo.paula...@cnrs.fr) Date: 27/11/1401 11:19 To: Mpayami (mpay...@aeoi.org.ir), Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: Re: [QE-users] cell_dofree "volume" It's written quite explicitly in input_pw.txt On February 16, 2023 7:48:54 a.m. GMT+01:00, Mpayami via users <users@lists.quantum-espresso.org> wrote:In other words, I would like to do a general (not cubic ibrav=1) vc-relax, with the constraint of keeping the space group. Just scale the axes uniformly. Mahmoud ----- Original Message ----- From: Mpayami via users (users@lists.quantum-espresso.org) Date: 27/11/1401 08:18 To: Quantum ESPRESSO users Forum (users@lists.quantum-espresso.org) Subject: [QE-users] cell_dofree Dear QE Users and Developers Hi. I would like to do a constrained vc-relax such that only celldm(1) moves but all other celldm(2), ..., celldm(6) keep fixed. I did not find the case in "cell_dofree" or maybe I am confused with the explanations in DOC. Also I looked at init_dofree in Modules/cell_base.f90 and still confused. Could anybody please help to identify the proper option? Thanks in advance. Best regards, Mahmoud Payami NSTRI, AEOI Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98(0)2182066504 ------------------------------------ _______________________________________________ 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 _______________________________________________ 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
_______________________________________________ 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
