Dear Lorenzo Paulatto Thank you very much
2017-02-28 17:31 GMT+07:00 Lorenzo Paulatto <[email protected]> : > On Tuesday, February 28, 2017 4:29:50 AM CET Meena Rittiruam wrote: > > It show cross in bands. > > Dear Meena, > discriminating bands crossings from avoided crossings is not a trivial > tasks. > > Three strategies are possible: > 1. sort the bands in order of energy (i.e. do nothing) > 2. use symmetry > 3. use overlap of wavefunctions at consecutive points > > bands.x can take all these thre eapproaches, if lsym and/or no_overlap are > set > to .true. or .false. See <http://www.quantum-espresso. > org/wp-content/uploads/ > Doc/INPUT_BANDS.html>. > > But in the end there is only one way to fix the problem for good: put more > points in your path. > > hth > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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