[QE-users] Problems with DFT + U Calculations: Fatal error in PMPI_Bcast

[arini kar]

Dear Quantum Espresso users,

I have been trying to relax a 2x2x1 supercell of hematite doped with Ge and
an oxygen vacancy. However, after a few electronic iterations, I received
the following error:

Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(2112)........: MPI_Bcast(buf=0x11806c00, count=7500,
MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
MPIR_Bcast_impl(1670)...:
I_MPIR_Bcast_intra(1887): Failure during collective
MPIR_Bcast_intra(1524)..: Failure during collective
Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(2112)........: MPI_Bcast(buf=0x56fced0, count=7500,
MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
MPIR_Bcast_impl(1670)...:
I_MPIR_Bcast_intra(1887): Failure during collective
MPIR_Bcast_intra(1524)..: Failure during collective
Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(2112)........: MPI_Bcast(buf=0x1080d330, count=7500,
MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
MPIR_Bcast_impl(1670)...:
I_MPIR_Bcast_intra(1887): Failure during collective
MPIR_Bcast_intra(1524)..: Failure during collective
Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(2112)........: MPI_Bcast(buf=0x10c025c0, count=7500,
MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
MPIR_Bcast_impl(1670)...:
I_MPIR_Bcast_intra(1887): Failure during collective
MPIR_Bcast_intra(1524)..: Failure during collective
Fatal error in PMPI_Bcast: Other MPI error, error stack:
PMPI_Bcast(2112)........: MPI_Bcast(buf=0x112e96c0, count=7500,
MPI_DOUBLE_PRECISION, root=0, comm=0x84000005) failed
MPIR_Bcast_impl(1670)...:
I_MPIR_Bcast_intra(1887): Failure during collective
MPIR_Bcast_intra(1524)..: Failure during collective
[16:ycn213.en.yuva.param] unexpected disconnect completion event from
[7:ycn217.en.yuva.param]
Assertion failed in file ../../dapl_conn_rc.c at line 1128: 0
internal ABORT - process 16

The input file for the same is attached below. Since, I am new to Quantum
Espresso, I am not able to find a solution to the problem. I request you to
help me with possible corrections.

Regards
Arini Kar
M.Sc.-Ph.D.
IIT Bombay
India
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