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" <[email protected]> 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 < > [email protected]> 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 <[email protected]> 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 < >> [email protected]> 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 <[email protected]> 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 >>> [email protected] >>> 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: [email protected] >>> 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 >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Isaiah Abu Moses >> Graduate Student, >> Physics Department, >> University of Ibadan, >> Nigeria >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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: [email protected] >> 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Isaiah Abu Moses > Graduate Student, > Physics Department, > University of Ibadan, > Nigeria > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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