[Pw_forum] Generate pseudopotential for Sb

Lorenzo Paulatto paulatto at sissa.it
Wed Mar 3 21:22:05 CET 2010


Replying to message "Re: [Pw_forum] Generate pseudopotential for Sb" from  
Vo, Trinh (388C) (03/03/10):
> I did not see they coincide at r>rcut (rcut=0.8 au) for the 4d wfc.
> Attached is my plot. Did you have different plot.  I use QE 4.1.2.

Are you sure you ploted the right couple? Maybe you are comparing the US  
wavefunction at an energy/j with the AE at another energy/j. To be sure, I  
would have to check the command you have used to generate the plot, more  
than the plot itself.

cheers


-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

     *** save italian brains ***
  http://saveitalianbrains.wordpress.com/


More information about the Pw_forum mailing list