[Pw_forum] Generating a pseudo with semicore states

[Brad Malone]

Hi, I'm trying to generate a pseudopotential for Gallium with the entire
third shell taken as valence (i.e., I want 3s2 3p6 3d10 4s2 4s1 all in
valence). I didn't see anything in the /atomic_doc/pseudo_library/ that had
an example where there were multiple occupied states of the same angular
momentum.  My first attempt at doing so was with the following input file:

  &input
   atom = 'Ga'
   iswitch = 3
   rel = 1
   dft = 'PZ'
/
 8
 1S  1  0   2.00  1
 2S  2  0   2.00  1
 2P  2  1   6.00  1
 3S  3  0   2.00  1
 3P  3  1   6.00  1
 3D  3  2  10.00  1
 4S  4  0   2.00  1
 4P  4  1   1.00  1
&inputp
   pseudotype = 2
   file_pseudopw = 'Ga.UPF'
   lloc = 0
   nlcc = .false.
   tm = .true.
/
 3
 3P  2  1   6.00  0.00  0.50  0.50  0.00
 3D  3  2   10.00 0.00  0.50  0.50  0.00
 3S  1  0   2.00 0.00   0.50  0.50  0.00

After generating the pseudopotential with this file, it became clear that I
had the wrong valence (no 4s or 4p electrons presumably). So I tried to edit
the file and add these in to the &inputp field. For the 4S and 4P I used a
cutoff of 2 au, but the pseudopotential generation failed and said that I
had the wrong number of nodes. Am I doing something wrong? I appreciate any
help or suggestions. Thanks!

Best,
Brad
UC Berkeley
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