[Pw_forum] Fwd: Error in lambda.x run

[Isaiah Moses]

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
>> 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
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170717/c19e6a35/attachment.html>