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

[WF]

Thanks for your advices. How can I get bound 5P states ? In my opinion a
state has energy lower than 0 is bound, but regardless what the 5P energy in
ld1.x input file is ( I test the range from -0.1 to 1.50 ), no 5P orbital is
found in PDOS calculation, which only appear when 5P energy is set to 0.00 .

On Sep 25, 2011, at 18:31:16, Paolo Giannozzi wrote:
>>  my problem here is [...] how to show 5P in later PDOS calculation
>>
>you need atomic wavefunctions for a bound 5P state in the pseudopotential
file
>
>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

-----------------------------------------------------------
F, Wu
College of Chemistry and Molecular Engineering Peking University
----------------------------------------------------------