On Wed, May 27, 2020 at 8:47 AM Pooja Vyas <poojavyas...@gmail.com> wrote:
Can just removing the spaces solve the issue? > removing, no. Adding a space where it is needed, yes. More exactly: it will solve the problem of the "bad read". I don't know whether such a large imaginary term is a sign of some other problem, though. For sure the part of the code that writes dynamical matrices must be fixed Paolo Any kind of help is appreciated > > On Wed, May 27, 2020 at 12:12 PM Lorenzo Monacelli < > lorenzo.monace...@roma1.infn.it> wrote: > >> For example in line 19: >> >> -7.61366009-13.18724611 3.04861427 5.28035480 >> -7.61366009-13.18724611 >> >> The space between the real and imaginary part of the last complex number >> is so small that they merge together (and FORTRAN complains). >> >> Maybe simply adding a white space there (and in all the multiple places >> it happens) can solve the issue. >> How did you generate dynamical matrices? If they were done with ph.x, >> then maybe this is a bug that should be fixed (and it should be super >> easy). >> >> It is also true that, looking at the negative imaginary modes you are >> obtaining, probably something wrong happened, like a very under converged >> choice of the pw.x parameters, a wrong cell or atomic positions, etc... >> >> Bests, >> >> Lorenzo >> On 27/05/20 08:32, Pooja Vyas wrote: >> >> Dear users, >> Attached file is 6.1141.dyn3. But couldn't find any error. >> >> On Wed, May 27, 2020 at 11:56 AM Paolo Giannozzi <p.gianno...@gmail.com> >> wrote: >> >>> On Wed, May 27, 2020 at 7:19 AM Pooja Vyas <poojavyas...@gmail.com> >>> wrote: >>> >>>> At line 273 of file io_dyn_mat_old.f90 (unit = 1, file = '6.1141.dyn3') >>>> Fortran runtime error: Bad real number in item 3 of list input >>>> >>>> look into file 6.1141.dyn3: likely you will notice something anomalous. >>> The error message also tells you where the "bad real number" is read >>> >>> Paolo >>> -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> ) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list >> users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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