[Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

Thanks Giovanni and Lorenzo,
I've checked and modified the PW/tools/kpoints.f90 again and still getting
36q-points generated.

Yes Lorenzo, I have the q-points in the output file but how would I know
the weight for each of the points?

Any assistance shall be greatly appreciated.

Regards,
Isaiah

On Mon, Jul 17, 2017 at 4:07 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> You can also simply copy the points from the output of phonon or from the
> fildyn0 file
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 17 Jul 2017 4:44 p.m., "Isaiah Moses" <imoses87 at gmail.com> wrote:
>
>> Yes Giovanni,
>> I used the same grid used for the phonon calculation.
>>
>> I guess the problem might be with my ibrav = -12.
>> I had to modify the code PW/tools/kpoints.f90 to accommodate negative
>> ibrav (as suggested by Paolo)
>> May be something is wrong with my modification.
>>
>> Please I shall be delighted if assistance can be offered in modifying the
>> code PW/tools/kpoints.f90
>> to accommodate ibrav = -12.
>>
>>
>> Thanks a lot,
>> Isaiah
>>
>> On Mon, Jul 17, 2017 at 3:20 PM, Giovanni Cantele <
>> giovanni.cantele at spin.cnr.it> wrote:
>>
>>> use kpoints.x to generate the SAME grid as the q point grid you used to
>>> calculate phonons
>>> (e.g. if in the input of ph.x you used a 4x4x4 grid, that should
>>> correspond to a list of 62 inequivalent
>>> points)
>>>
>>> Giovanni
>>>
>>> On 17 Jul 2017, at 15:40, Isaiah Moses <imoses87 at gmail.com> wrote:
>>>
>>> Thanks Dr Giovanni,
>>> Yes I have 36 q points generated using kpoints.x.
>>> How do I ensure having the same number, 62 q points?
>>>
>>> I really appreciate your assistance.
>>>
>>> Isaiah
>>>
>>> On Mon, Jul 17, 2017 at 2:28 PM, Giovanni Cantele <
>>> giovanni.cantele at spin.cnr.it> wrote:
>>>
>>>> I’m not very sure,
>>>> but after nks=36 the code expects 36 q points, as it is in your input
>>>> file and inks file names, whereas
>>>> in the input you attached the file names run
>>>> from elph_dir/elph.inp_lambda.1 to elph_dir/elph.inp_lambda.62
>>>>
>>>> Giovanni
>>>>
>>>> On 17 Jul 2017, at 14:33, Isaiah Moses <imoses87 at gmail.com> wrote:
>>>>
>>>> Dear all,
>>>> Please I need help in running lambda.x executable.
>>>> I got an error
>>>>
>>>> At line 157 of file lambda.f90 (unit = 5, file = 'stdin')
>>>> Fortran runtime error: Bad real number in item 1 of list input
>>>>
>>>> My input file is attached.
>>>>
>>>> I shall be delighted to have someone assisting me in resolving this.
>>>>
>>>> I've googled for possible previous comments on such but haven't gotten
>>>> satisfactory one.
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>>
>>>>
>>>>
>>>> --
>>>> Isaiah Abu Moses
>>>> Graduate Student,
>>>> Physics Department,
>>>> University of Ibadan,
>>>> Nigeria
>>>> <lambda.in>_______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> --
>>>>
>>>> Giovanni Cantele, PhD
>>>> CNR-SPIN
>>>> c/o Dipartimento di Fisica
>>>> Universita' di Napoli "Federico II"
>>>> Complesso Universitario M. S. Angelo - Ed. 6
>>>> Via Cintia, I-80126, Napoli, Italy
>>>> e-mail: giovanni.cantele at spin.cnr.it
>>>> Phone: +39 081 676910 <+39%20081%20676910>
>>>> Skype contact: giocan74
>>>>
>>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>>> Web page: http://people.fisica.unina.it/~cantele
>>>>
>>>>
>>>> _______________________________________________
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>>>>
>>>
>>>
>>>
>>> --
>>> 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
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cantele at spin.cnr.it
>>> Phone: +39 081 676910 <+39%20081%20676910>
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: http://people.fisica.unina.it/~cantele
>>>
>>>
>>> _______________________________________________
>>> 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
>>
>
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>



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