Hi and good morning I've found this... https://www.mail-archive.com/pw_forum@pwscf.org/msg26118.html
it seems a memory problem or http://qe-forge.org/pipermail/pw_forum/2014-April/103824.html it depends by the settings in your input file. Maybe you should check the nq1, nq2, nq3 values and maybe the amount of G-vectors you put in the Fock exchange ecutfock and even the number of k-point in your k-point mesh. Even because you should carefullly converged w.r.t these parameters to be sure your calculation is accurate enough. I hope this can help. Cheers Federico Federico IORI Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue André Rivière 91400 Orsay ----- Mensaje original ----- De: "paresh rout" <paresh.rou...@gmail.com> Para: "PWSCF Forum" <pw_forum@pwscf.org> Enviados: Viernes, 21 de Octubre 2016 8:04:04 Asunto: [Pw_forum] HSE functional problem Dear QE users and developers, I was doing a scf calculations for a metal-organic frame work system by using hybrid HSE functional. The calculation get stopped and exit after doing the first scf step. I used norm-conserving PBE pseudopotential for the calculation. I tried with qe-5.4.0 and qe-6.0 version but encounter the same problem. I use 16 nodes and each node has 16 proc . I also tried with GAU-PBE but faced the same problem as HSE again. I do not understand what could be the issue with the hybrid functional. I could not able to send my case.out file below as it exceeded the size limit. I have put some part of out put file below where the job stops. Any suggestions regarding the above issue would be highly appreciated. the Fermi energy is 2.8699 ev ! total energy = -1465.57554964 Ry Harris-Foulkes estimate = -1465.57571118 Ry estimated scf accuracy < 0.00040618 Ry total magnetization = -8.00 Bohr mag/cell absolute magnetization = 12.10 Bohr mag/cell convergence has been achieved in 12 iterations APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal India _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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