Hi Alex,
thank you for your pseudopotential. I did not meet with ghost states using
your settings. In addition, the electronic structure and optimized
geometries can reasonably reproduce the results obtained by plane wave
calculations.
I think that your Pb pseudopotential produces the right results.
Thanks,
Adam
here is what I am using (not published yet)
I would appreciate any feedback.
Alex.
pe Lead
tm2 2.8
Pb pbr
0.0 0.0 0.0 0.0 0.0 0.0
12 4
6 0 2.00 0.00
6 1 2.00 0.00
5 2 10.00 0.00
5 3 0.00 0.00
2.40 2.81 2.00 3.00 1.10 1.55
#23456789012345678901234567890123456789012345678901234567890
This should help to avoid ghost states if they are present:
%block PS.KBprojectors
Pb 4
0 2
2000 -2000
1 2
2000 -2000
2 2
2000 -2000
3 1
2000
Se 4
0 2
2000 -2000
1 2
2000 -2000
2 2
2000 -2000
3 1
2000
%endblock PS.KBprojectors
%block PAO.Basis
Pb 3 # Species label, number of l-shells
n=6 0 2 # n, l, Nzeta, Polarization, NzetaPol
0 0 # will generate radii based on PAO.EnergyShift
n=6 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0 0
n=5 2 2 # need to try SZ here and/or add extra Pol
0 0
%endblock PAO.Basis
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Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology
Atomfizika Tanszék and Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
Hungary
telefon: 463-1580 telephone: [36]-(1)-463-1580
fax: 463-4357 fax: [36]-(1)-463-4357
e-mail: [email protected]
http://www.fat.bme.hu/kulonc/galia/index.en.phtml
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