[Pw_forum] Optimized tetrahedron method El-Ph Calculation Error

[Isaiah Moses]

Dear Dr Paolo,
I'm pleased to report that with the added lines of code to the file as you
mailed above, the fildyn and fildvscf from phonon calculation are properly
read for the subsequent el-phonon calculation.

Thanks so much for your time and effort.
I'm grateful,
Isaiah

On Sat, Nov 25, 2017 at 6:22 PM, Isaiah Moses <imoses87 at gmail.com> wrote:

> 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
>



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