Hello
I am calculating wurtzite CdSe with the LDA pseudos from the SIESTA page.
Depending on the PAO.energyshift, 5 to 100 meV, I obtain results for the
lattice constant between 7.04 ang and 6.94 ang, respectively.
This is close to the exp. value of 6.99 ang.
The smaller energyshift, should in principle be better, and results in
larger basis size.
Which energyshift would you recomment in this case?
And can anyone explain to me, why the larger basis gives an overestimation
of the lattice constant?
Cheers
Marcel Mohr
________________________________________________________________________
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
