Dear all,
?I wanted to use the pseudopotential "O.pw91-van_ak.UPF" downloaded from the QE
espresso web site. But there is something strange: In the human-readable section
?of the file, there are two unusual things:
1) The Rcut is set to 10.0000000. Is it not too high? According to me, this
number should be between 0.90 and 1.20
2) The pricipal quantum number of the 2S state is set to 2,
?? and I think? it should be 1.
I would like you to shed more light on this issue.
A comment from somebody who has already use this pseudopotential is welcomed.
Also, I would like you to confirm, as Lorenzo
wrote some days ago, that a pseudowavefunction with
opposite sign of that of all electron wavefunction is still
valid
Thanks for your reaction
********************
Bertrand SITAMTZE
PhD Student
Department of physics
University of Yaound? I-Cameroon
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