Hi Will, thanks for your reply. I uploaded the files in the following link:
https://www.dropbox.com/home/Anastase_Calc Let me know if you further problems to download them. Best regards, Paolo 2018-07-05 21:29 GMT-04:00 Will DeBenedetti <[email protected]>: > Hi Paolo, > > Your attachments were scrubbed. Can you upload them somewhere so I/we can > take a look? I have worked extensively with bulk anatase and anatase slabs > in QE. > > On Jul 5, 2018, at 9:21 PM, Paolo Costa <[email protected]> wrote: > > Dear all, > > I am a beginner user of Quantum ESPRESSO. > I am trying to optimize the cell unit of anastase (vc-relax) TiO2 but I > get always the same error "Finished with exit code 174 - forrtl: severe > (174): SIGSEGV, segmentation fault occurred". > However, when I tried to optimize only the atoms position (relax) I don't > get any errors and I have a regular termination. > I attached the input files, the output files and the script for running > Quantum ESPRESSO. > > Please, can somebody help me to find out the problem? > > Thanks. > > Paolo > -- > Paolo Costa, Ph.D. > Postdoctoral Researcher > Department of Chemistry and Biomolecular Sciences > University of Ottawa > 10 Marie Curie, Ottawa, ON K1N 6N5, Canada > Room number: DRO 326 (D'Iorio Hall) > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > Will DeBenedetti > Cornell University > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Costa, Ph.D. Postdoctoral Researcher Department of Chemistry and Biomolecular Sciences University of Ottawa 10 Marie Curie, Ottawa, ON K1N 6N5, Canada Room number: DRO 326 (D'Iorio Hall)
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
