Thanks. What could cause the code to crash? I ran it a second time and the same thing has happened. The output file seems to have stopped in the middle of iterations. I don’t have any errors to try to troubleshoot.
Robert Get Outlook for iOS<https://aka.ms/o0ukef> ________________________________ From: users <[email protected]> on behalf of Paolo Giannozzi <[email protected]> Sent: Thursday, May 30, 2019 12:57 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Output files for ph.x On Thu, May 30, 2019 at 8:14 PM Appleton, Robert J <[email protected]<mailto:[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<http://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]<mailto:[email protected]>> on behalf of Appleton, Robert J <[email protected]<mailto:[email protected]>> Sent: Tuesday, May 28, 2019 2:50:34 PM To: [email protected]<mailto:[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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[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
_______________________________________________ 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
