?? wrote: >> You have to be sure that you're using the same atomic configuration, same >> k-point path, > thanks for your reply first.I got a question here.The same k-point > path means that the k-points in the band calculation are the points > which were generated in the scf run.
No, I meant the same k-point path used for bands in the paper. If you specified k-points coordinates for bands using the wrong option (e.g. alat instead of crystal), you may not get the k-points that you really want (not always, in some lattices the two options give the same k-points). Use the verbosity='high' in the pw run and you will see the difference (if any). GS > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
