[Pw_forum] problem with DFT+U

[Tiana Davide]

Dear all,
I am trying to have some DFT+U calculations on a system with Tb including f electrons.
I've never done any Hubbard calc so I was increasing slowly the U parameters.
The calcs goes well up to .8 but when I increase it simply crash after XX cycles with a nasty mpi error:

Rank 21 [Thu Jul 16 15:51:04 2015] [c4-2c0s15n2] Fatal error in PMPI_Bcast: Message truncated, error stack:
PMPI_Bcast(1615)..................: MPI_Bcast(buf=0x75265e0, count=160, MPI_DOUBLE_PRECISION, root=0, comm=0xc4000000) failed
MPIR_Bcast_impl(1455).............:
MPIR_CRAY_Bcast(420)..............:
MPIR_CRAY_Bcast_Tree(152).........:

Being completely fresh in DFT+U I was wondering if it could have been a reason, if it is a "well known" problem of the implementation in QE or if it can be fixed somehow.

Many thanks for helping
Davide


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