Re: [QE-users] q2r with qplot
Dear Aleksandra, I suggest the following. For ph.x: Title line outdir = 'your output dir' prefix = 'must be the prefix of your pw.x input' ldisp=.true. nq1=4 nq2=4 nq3=4 / For q2r.x: fildyn='matdyn' ! the prefix of the dynamical matrices produced by ph.x flfrc='name.ifc' ! any output name for the IFC file zasr='crystal' ! or any acoustic sum rule you want / For matdyn.x asr='crystal' ! the same acoustic sum rule used in q2r flfrc='name.ifc' ! the output file of qr2.x q_in_band_form=.true. / 3 0.5 0.5 0.5 n1 ! n1 is the number of points you want in between 0.5 0.5 0.5 and 0.0 0.0 0.0 0.0 0.0 0.0 n2 ! n2 is the number of points you want in between 0.0 0.0 0.0 and 0.5 0.5 0.0 0.5 0.5 0.0 1 Best regards, Em dom., 18 de set. de 2022 às 10:15, Aleksandra Oranskaia < aleksandra.oransk...@kaust.edu.sa> escreveu: > Dear QE-community, > > Can please someone suggest the input for q2r.x for the following case: > > ph.x input > > ... > ldisp = .False., qplot = .True. > ... > / > 5 > 0.5 0.5 0.5 1 !1st > 0.25 0.25 0.25 1 > 0.0 0.0 0.0 1 !2nd > 0.25 0.25 0.0 1 > 0.5 0.5 0.0 1 !3rd > > How to feed them q2r.x? I want to continue with the phonon bands exactly > in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using the > calculation for five q-points, but am stuck with the q2r input. > > I tried this (and other options) but it did not work: > > ... > / > 1 1 1 > 5 > file.G1 > file.G2 > file.G3 > file.G4 > file.G5 > > > I will be very happy with the hints. Thank you! > -- > Best wishes, > Al., phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > -- > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email.___ > 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 -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week ___ 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
Re: [QE-users] q2r with qplot
Hello, q2r does Fourier transform of the dynamical matrices: it can only work with a uniform grid of q-points (ldisp=.true.) If a subset of your q-points form a regular grid, or at least the irreducible wedge of one, you can extract those dynamical matrices, eventually generate the stars with q2qstar.x and then feed them to q2r.x hth On 18/09/2022 15:14, Aleksandra Oranskaia wrote: Dear QE-community, Can please someone suggest the input for q2r.x for the following case: ph.x input ... ldisp = .False., qplot = .True. ... / 5 0.5 0.5 0.5 1 !1st 0.25 0.25 0.25 1 0.0 0.0 0.0 1 !2nd 0.25 0.25 0.0 1 0.5 0.5 0.0 1 !3rd How to feed them q2r.x? I want to continue with the phonon bands exactly in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using the calculation for five q-points, but am stuck with the q2r input. I tried this (and other options) but it did not work: ... / 1 1 1 5 file.G1 file.G2 file.G3 file.G4 file.G5 I will be very happy with the hints. Thank you! -- Best wishes, Al., phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] q2r with qplot
Apologies for the typo: ph.x input ... ldisp = .True., qplot = .True. ... / 5 0.5 0.5 0.5 1 !1st 0.25 0.25 0.25 1 0.0 0.0 0.0 1 !2nd 0.25 0.25 0.0 1 0.5 0.5 0.0 1 !3rd -- Best wishes, Al., phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] q2r with qplot
Dear QE-community, Can please someone suggest the input for q2r.x for the following case: ph.x input ... ldisp = .False., qplot = .True. ... / 5 0.5 0.5 0.5 1 !1st 0.25 0.25 0.25 1 0.0 0.0 0.0 1 !2nd 0.25 0.25 0.0 1 0.5 0.5 0.0 1 !3rd How to feed them q2r.x? I want to continue with the phonon bands exactly in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using the calculation for five q-points, but am stuck with the q2r input. I tried this (and other options) but it did not work: ... / 1 1 1 5 file.G1 file.G2 file.G3 file.G4 file.G5 I will be very happy with the hints. Thank you! -- Best wishes, Al., phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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
