Dear Matteo, Thank you for your reply. I'm sorry for the unclarity of my problem. It can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error always appears after some steps of scf (before convergency), before the calculation of forces and stresses.
Best regards, Hongsheng 2017-02-09 9:54 GMT+01:00 Matteo Cococcioni <mat...@umn.edu>: > Dear Hongshen, > > does it work when lda_plus_u = .false.? from your email it is not clear > whether the error is due to the +U part or not. also, are you using the > latest version of the code or an older one? at what point of the > calculation does the error appear? is it in the calculation of forces, > stresses or before? > > Matteo > > > On Wed, Feb 8, 2017 at 5:49 PM, Hongsheng Liu <lhs.happy2...@gmail.com> > wrote: > >> 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 >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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