[Pw_forum] problem with DFT+U

[Hongsheng Liu]

Hi,
  Thank you for your reply. It failed even with kpoints of 4*4*4. It seems
to be not the problem with memory. I will check with gamma point only.

Best regards,
Hongsheng

2017-02-08 17:59 GMT+01:00 Federico Iori <federico.iori at u-psud.fr>:

> 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?
>
> [image: Université Paris-Sud]
> *Federico IORI*
> Marie Curie Fellow
> Laboratoire de Physique des Solides
> Bâtiment 510 - Rue André Rivière
> 91400 Orsay
>
>
> ------------------------------
> *De: *"Hongsheng Liu" <lhs.happy2007 at gmail.com>
> *Para: *"PWSCF Forum" <pw_forum at pwscf.org>
> *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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