[Pw_forum] Problem of the energy of orbital in ld1.x with

[WF]

On Sep 26, 2011, at 8:30, Paolo Giannozzi wrote:
> energy = 0.00 => "use energy of the bound state"
> energy /=0.00 => "use specified energy for pseudization"
> It is clumsy and unclear but it was done that way and now it cannot  
> be changed
> without breaking existing data. Anyway, it is documented.

> In the latter case, the pseudo-wavefunction is not used for projection:
> it is not guaranteed to be a bund state

Yes it is documented in atomic package related guide, but I have not
understand it clearly until you explain this. Thanks very much for your
patience guidance.

Best regards,
Wu

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F, Wu
College of Chemistry and Molecular Engineering Peking University
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