On Tuesday, July 28, 2015 10:35:35 PM Giovanni Cantele wrote: > Beware, this IS NOT the Li 1s state, but the projection on the wfc #1, which > is an s state! What is the wfc #1 is seen in the stdout file of projwfc.x, > after the lines:
This is actually not guaranteed, it could be the 1s or 2s depending on the pseudopotential. Most recently-generated pseudos have the correct label for the wavefunctions, hence 2s would appear as 2s, no matter if an 1s is there or not. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
