Dear Federico, The job even failed with gamma point only with the same error. So I'm sure it's not the problem with memory.
Best regards, Hongsheng 2017-02-08 17:59 GMT+01:00 Federico Iori <[email protected]>: > Hi. > If it succeed for the smaller system, I would guess it is a memory problem > maybe. > For a vc-relax of the conventional larger cell, do you really need so many > kpt? > > [image: Université Paris-Sud] > *Federico IORI* > Marie Curie Fellow > Laboratoire de Physique des Solides > Bâtiment 510 - Rue André Rivière > 91400 Orsay > > > ------------------------------ > *De: *"Hongsheng Liu" <[email protected]> > *Para: *"PWSCF Forum" <[email protected]> > *Enviados: *Miércoles, 8 de Febrero 2017 17:49:26 > *Asunto: *[Pw_forum] problem with DFT+U > > > Dear all, > I'm trying to do a geometry optimization for bulk magnetite with PBE+U. > The job succeeded with primitive cell (including 14 atoms), but failed with > conventional cell (including 56 atoms). The error message is shown below, > 'Fatal error in PMPI_Bcast: Other MPI error, error stack: > PMPI_Bcast(2434)........: MPI_Bcast(buf=0x998c5a0, count=3366, > MPI_DOUBLE_PRECISION, root=4, comm=0x84000002) failed > MPIR_Bcast_impl(1807)...: > MPIR_Bcast(1835)........:' > > Similar question was asked before on pw_forum, but it seems no solution > till now. > My input is listed below, > &CONTROL > calculation = "vc-relax", > ...... > / > &SYSTEM > ibrav = 1 > A = 8.522631 > nat = 56, > ntyp = 3, > ecutwfc = 42.0, > ecutrho = 340.0, > nspin = 2, > starting_magnetization(1) = 0, > starting_magnetization(2) = -0.25, > starting_magnetization(3) = 0.25, > occupations = 'smearing', > smearing = 'gaussian', > degauss = 0.0008, > lda_plus_u = .TRUE. > lda_plus_u_kind = 0 > Hubbard_U(1) = 0, > Hubbard_U(2) = 3, > Hubbard_U(3) = 3, > / > ......... > / > &CELL > cell_dofree = 'volume' > / > ...... > K_POINTS automatic > 6 6 6 0 0 0 > > I appreciate any help! > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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