[Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential

[Stefano Baroni]

On Sep 5, 2009, at 4:55 PM, Paolo Giannozzi wrote:

>> 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
>
> don't you trust Lorenzo on this issue? the overall sign of a radial
> wavefunction is arbitrary (it depends on how the integration
> algorithm starts the integration)

what Paolo justly says is a fundamental property of (linear and  
homogeneous) differential equations, which is also a fundamental  
property (or an axiom, if you prefer) of quantum mechanics: any  
wavefunction defines a quantum state modulo an arbitrary phase (or  
sign, if you restrict yourself to real wavefunctions) ...

S.

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
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