[Pw_forum] Norm-conserving semi-core pseudopotential generation error
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Tue Jun 21 09:01:53 CEST 2011
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 & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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