On Tuesday, 18 April 2017 17:10:25 CEST sarashs wrote: > the other SCF's not have higher energy than the > equilibrium angle regardless of them being optimized with a constraint? > I mean if the structure is originally relax (which it is) then one > expects other near equilibrium structures to have higher energies. Am I > wrong there?
You are right. They should be higher, which usually means less negative. As long as the same pseudopotentials, cutoffs, k-points and everything else is used. Do they? -- 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
