Hi everyone, I think I figured out the cause; I wasn’t doing the two-step calculation correctly with recover = false and then recover = true, so ph.x didnt put all the dye files in my working directory.
Thank you Lorenzo Paulatto and Pietro. Thanks, Soham. > On Jul 11, 2024, at 2:55 AM, Lorenzo Paulatto <[email protected]> > wrote: > > Hello, > > that could be the case if the phonon does not converge. It is clearly stated > in the output, which you should have a look at. > > kind regards > > On 10/07/2024 23:54, Soham Ghosh wrote: >> Hello QE users and experts, >> >> In my phonon calculations, some of the dynamical files seem to not be >> written, even though ph.x runs fine and the calculation is complete. The >> files are created, but are empty. I have tested this with QE-7.3 and QE-7.0. >> Can you kindly help me with understanding why? >> >> My ph.in is as follows: >> >> -- >> &inputph >> prefix = 'H3S_270_2x2x2', >> fildyn = 'H3S_270_2x2x2.dyn', >> amass(1) = 32.065, >> amass(2) = 1.00794, >> outdir = './' >> ldisp = .true., >> trans = .true., >> fildvscf = 'dvscf', >> nq1=3, >> nq2=3, >> nq3=3, >> tr2_ph = 1.0d-14 >> recover = .true. >> / >> >> >> For (nq1, nq2, nq3) = (2,2,2) I do get meaningful dynamical matrix files. >> >> Best, >> Soham Ghosh. >> >> >> _______________________________________________ >> 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 [email protected] >> <mailto:[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
_______________________________________________ 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
