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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
