[Pw_forum] problem with DFT+U

Hongsheng Liu lhs.happy2007 at gmail.com
Wed Feb 8 17:49:26 CET 2017


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!
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