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 >> 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 > 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
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