[Pw_forum] Generating a pseudo with semicore states

[Brad Malone]

To be clear, on my second attempt the bottom of my file looks like :

/
 5
 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
 4S  2  0   2.00 0.00   2.0   2.0   0.00
 4P  3  1   1.00 0.00   2.0   2.0   0.00
 3S  1  0   2.00 0.00   0.50  0.50  0.00


Thanks,
Brad

On Sat, Nov 14, 2009 at 6:19 PM, Brad Malone <brad.malone at gmail.com> wrote:

> 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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