[Pw_forum] problem with DFT+U

[Matteo Cococcioni]

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.happy2007 at 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!
>
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