[Pw_forum] problem with DFT+U

[Hongsheng Liu]

Dear Matteo,
  Thank you for your reply. I'm sorry for the unclarity of my problem. It
can work when lda_plus_u = .false.. I'm using PWSCF v.5.4.0. The error
always appears after some steps of scf (before convergency), before the
calculation of forces and stresses.

Best regards,
Hongsheng

2017-02-09 9:54 GMT+01:00 Matteo Cococcioni <matteo at umn.edu>:

> 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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>>
>
>
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