[Pw_forum] problem with DFT+U

[Hongsheng Liu]

Dear Matteo,
    Thank you. I changed the machine. And the job can run on another
machine with the same input. So it is machine dependent.

Best regards,
Hongsheng

2017-02-14 9:47 GMT+01:00 Matteo Cococcioni <matteo at umn.edu>:

>
> 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
>>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170214/3c595383/attachment.html>