In data 21 giugno 2011 alle ore 02:45:21, Fen Hong <gm030212 at gmail.com> ha scritto: > WARNING! Expected number of nodes: 0= 2- 1- 1, number of > nodes found: 1. > Setting wfc to zero for this iteration. > (This warning will only be printed once per wavefunction) > > > WARNING! Expected number of nodes: 0= 3- 2- 1, number of > nodes found: 1. > Setting wfc to zero for this iteration. > (This warning will only be printed once per wavefunction)
In norm conserving pseudopotentials, pseduo-wavefunctions have to be orthogonal to each other. Thus, if they have the same angular omentum they need to have a different number of nodes. In short, change these two lines 4S 1 0 2.00 0.00 2.40 2.40 4P 2 1 0.00 -0.10 2.40 2.40 to 4S 2 0 2.00 0.00 2.40 2.40 4P 3 1 0.00 -0.10 2.40 2.40 regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
