[Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Dear Dr Paolo,
Thanks a lot for the code.
I've added the lines to the file.
The calculations are ongoing and I shall let you know the outcome.

I'm grateful,
Isaiah

On Fri, Nov 24, 2017 at 9:35 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> After line 205 of PHonon/PH/elphon.f90, add these 6 lines; then recompile.
>
>   IF ( ibrav_ == 0 ) THEN
>      READ (iudyn, '(a)') line
>      READ (iudyn, '(a)') line
>      READ (iudyn, '(a)') line
>      READ (iudyn, '(a)') line
>   END IF
>
> On Fri, Nov 24, 2017 at 8:04 AM, Isaiah Moses <imoses87 at gmail.com> wrote:
>
>> Thanks a lot Dr Paolo,
>>
>> Yes, I have ibrav = 0 after doing a vc-relax of my structure.
>>
>> I've seen the link but the fix?
>> I'm trying to understand the fix, does it mean I can't have ibrav =0?
>>
>> Your comment is highly appreciated.
>>
>> Isaiah
>>
>> On Thu, Nov 23, 2017 at 10:08 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> On Thu, Nov 23, 2017 at 11:40 AM, Isaiah Moses <imoses87 at gmail.com>
>>> wrote:
>>>
>>>      Reading dynamics matrix from file Hex.dyn3
>>>> -------------------------------------------------------
>>>> Primary job  terminated normally, but 1 process returned
>>>> a non-zero exit code.. Per user-direction, the job has been aborted.
>>>> -------------------------------------------------------
>>>>
>>>
>>> are you by any chance using ibrav = 0? if so, there is a simple fix
>>> (https://gitlab.com/QEF/q-e/commit/d93cbbb7fc5bcf6cd5effce83
>>> 8dce32309f02357)
>>>
>>>
>>>> I've checked to ensure the same name were used for the prefix, fildyn
>>>> and fildvscf
>>>> in both phonon and el-ph input files.
>>>>
>>>>
>>>> Any help in resolving this shall be greatly appreciated.
>>>>
>>>> Isaiah
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Isaiah Abu Moses
>> Graduate Student,
>> Physics Department,
>> University of Ibadan,
>> Nigeria
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Isaiah Abu Moses
Graduate Student,
Physics Department,
University of Ibadan,
Nigeria
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