[Pw_forum] Generating a pseudo with semicore states

[Brad Malone]

Thanks for the quick response Paolo. I missed it in the documentation,
thinking incorrectly that the &test section wouldn't have anything to do
with the construction of the pseudopotential.

Best,
Brad
UC Berkeley



> you need to specify a test configuration (containing all valence
> states) in the &test section
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>



>
> On Sat, Nov 14, 2009 at 6:35 PM, Brad Malone <brad.malone at gmail.com>wrote:

> 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
>>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091115/fb36d3fa/attachment.html>