The ABINIT Users Mailing List ( CLOSED )

["Chun Li " <chun.li@mf.mpg.de>]

Dear all,

I used the HGH PP for Zn (12) from the website:

Hartwigsen-Goedecker-Hutter psp for Zn,  from PRB58, 3641 (1998)
   30   2  010605 zatom,zion,pspdat
 3 1   2 0 2001 0  pspcod,pspxc,lmax,lloc,mmax,r2well 
  0.570000    0.000000    0.000000    0.000000   0.000000 rloc, c1, c2,
c3, c4
  0.640712    2.088557   -0.218270   -0.941317          rs, h11s, h22s,
h33s
  0.967605    0.163546   -0.227086    0.000000          rp, h11p, h22p,
h33p
              0.012139   -0.004876    0.000000
k11p, k22p, k33p
  1.330352    0.010486    0.000000    0.000000          rd, h11d, h22d,
h33d
              0.000225    0.000000    0.000000
k11d, k22d, k33d
  0.000000    0.000000    0.000000    0.000000          rf, h11f, h22f,
h33f
              0.000000    0.000000    0.000000
k11f, k22f, k33f

I wonder if the value of pspxc can be modified to indicate other kinds
of XC functional used to generate PPs. If yes, how to modify it then?
Thanks a lot.

Best regards.

Chun Li