[Pw_forum] Norm-conserving semi-core pseudopotential generation error

[Lorenzo Paulatto]

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/
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