[Pw_forum] Fwd: Error in lambda.x run

[Lorenzo Paulatto]

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
>>>
>>>
>>> _______________________________________________
>>> 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
>>
>>
>> --
>>
>> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170717/1df15e43/attachment.html>