Hi all, I am having a problem while restarting a phonon job with "recover = .true.".
I have a supercell with 26 atoms. I am calculating phonons by splitting a job on each q-points. Out of 6 q-points, all are done within the time limit of my cluster except one (q-point_5). For the interrupted q-point (q-point_5) , out of 77 representations, I restarted from 62 representations. The restart run was fine, and started from the place of interruption (iterations). At the end when the job is done, I see one frequency is negative (-18.4 cm-1). On the other hand, I re-submitted the same calculation from scratch requesting more cores to get it done within the time frame of the cluster. In this case the frequency is not negative (17.6 cm-1). Any suggestions will be appreciated. Note: I am using qe-v6.6. Sincerely, Hari Paudyal SUNY, Binghamton
_______________________________________________ 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
