[Pw_forum] problem with DFT+U

[Matteo Cococcioni]

Dear Hongshen,

I don't have a clear idea of what could be causing your problem. I would
try anyway to move to the latest version of the code. Maybe the problem got
solved in between the two.

Best regards,

Matteo



On Thu, Feb 9, 2017 at 12:32 PM, Hongsheng Liu <lhs.happy2007 at gmail.com>
wrote:

> 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!
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
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>
>
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