On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <[email protected]> wrote:
> Has anyone had this experience where one of the dynamical matrices > produced by ph.x was an empty file? > yes, when the code crashes. Have a look at the output. Paolo I tried adding trans=.true. to the ph.in file but this is the default and > should of been already included. I executed the ph.x command but I am > afraid I will have the same results and the process takes very long so I > don’t want to keep running it if it is incorrect. Let me know if you have > any suggestions. > > Robert > > Get Outlook for iOS <https://aka.ms/o0ukef> > ------------------------------ > *From:* users <[email protected]> on behalf of > Appleton, Robert J <[email protected]> > *Sent:* Tuesday, May 28, 2019 2:50:34 PM > *To:* [email protected] > *Subject:* [QE-users] Output files for ph.x > > Hello, > > After running vc-relax and scf calculations on a material BaZrS3 I tried > to run the ph.x command. The ph.out file was created along with 2 files > containing the dynamical matrices. The bazrs.dyn0 file was fine but the > bazrs.dyn1 file was completely empty. This meant I could not run q2r.x to > calculate the IFC’s. Can someone explain why the file did not contain the > dynamical matrix? Also I expected more then just the 2 files because an > example I am following that someone did previously for a different > structure they had .dyn0-13 while I only got .dyn0 and .dyn1 with .dyn1 > being empty. > > I am still new to quantum espresso and any information could help. > > Thanks. > > Robert > > Get Outlook for iOS <https://aka.ms/o0ukef> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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