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?
Federico IORI
Marie Curie Fellow
Laboratoire de Physique des Solides
Bâtiment 510 - Rue André Rivière
91400 Orsay
----- Mensaje original -----
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!
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