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 ----------------------------------------------------------
