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

[Paolo Giannozzi]

On Sep 26, 2011, at 1:23 , WF wrote:

> regardless what the 5P energy in ld1.x input file is (...), no 5P  
> orbital is
> found in PDOS calculation, which only appear when 5P energy is set  
> to 0.00 .

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


P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222