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.paula...@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" <imose...@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.cant...@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 <imose...@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.cant...@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 <imose...@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@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.cant...@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@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@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.cant...@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@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@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > _______________________________________________ > Pw_forum mailing list > Pw_forum@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
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum