Dear Siesta users,
I have been doing calculations fo Si-Au-Pb system. I wanted to compare
band structure to that one obtained from ARPES. Surprisingly (for me) I
got best agreement when I used PAO.EnergyShift = 1 eV (usually one
takes 200-500 meV) while generating basis fo Silicon. I checked it for
a number of pseudos.
So the question is, is it acceptable such a large value of
PAO.EnergyShift ?
All the best,
Mariusz.
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Dr Mariusz Krawiec
Institute of Physics Phone: +48 81 537 6146
M Curie-Sklodowska University Fax: +48 81 537 6191
pl. M. Curie-Sklodowskiej 1 E-mail: [EMAIL PROTECTED]
20-031 Lublin, Poland http://www.fnano.umcs.lublin.pl
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