On 1/30/23 05:46, SPPU/05097P/2021 OYOMO BILL C wrote:
Hello ,When I run ph. x, it generates 4 q-points, and in the output, I have only dyn0, dyn1, dyn3 and dyn4. My request is to suggest a way to go out of this problem so that I can obtain all complete 8 q-points from the reduced number of q-points. How do I use the q2qstqr.x executable to do this?
In a normal phonon calculation, all the points are generated. Each dynamical matrix file contains all the q-point that form a star (i.e. more than one, just scroll down). Using q2qstar is only necessary if for some reason you only have one q-point, in this case the syntax is
q2qstar.x dynfile hth
_______________________________________________ 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 [email protected] 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
