Re: [SIESTA-L] generating psp of La

Mon, 16 Mar 2015 19:19:15 -0700 

Hello Bing,

This is the INP file I used to generate the pseudo for La with 5s & 5p
electrons:

   pe                 -- file generated from La ps file
        tm2
   La   pb
     0.000     0.000     0.000     0.000     0.000     0.000
    9    4
    5    0     2.000     0.000    #5s
    5    1     6.000     0.000    #5p
    5    2     1.000     0.000    #5d
    4    3     0.000     0.000    #4f
      1.85     2.200     3.100    1.400  1.000   1.500

#23456789012345678901234567890123456789012345678901234567890      Ruler

Look for a paper with the authors Yu. M. Chumakov and José Martínez
Mendoza. I do not have it now.


[]'s,

@mps

On Mon, Mar 16, 2015 at 10:20 PM, BingHuang <hbdft2...@gmail.com> wrote:

> Dear siesta users,
>
> i'd like to generate psp of La with 5s & 5p electrons as valence for the
> purpose of a more accurate description of its electronic structure. That
> means that i have to specify at least 5 cutoff radius (i.e., 6s, 6p, 5s, 5p
> and 5d), however, i found it impossible to specify more than 4 cutoff
> radius in the ATOM input file. Any clues to handle this?
>
> Best regards,
> Bing
>

Responder a