Dear Peter and Wien2k users,
I have two questions regarding the calculation of X-ray spectra.
Q1:
For a spin non-polarized state in a system with spin-orbit coupling, I did the
following after setting up a supercell structure file
1/ Remove one electron from case.inc
2/ Add one more electro
Dear Prof. Blaha,
thank you very much for you reply. I solved the
problem of partial occupancy using the virtual crystal
approximation and now it seems working.
Best regards.
Valentina Capogrosso
On Mon, 17 Oct 2011 09:42:13 +0200
Peter Blaha wrote:
> You can put in
>
> i) the s
Dear Lukasz,
I am by no means an expert so expect one of those to correct me, but maybe
I can help a little by pointing out information you find in the UG section
7.4:
The energy parameter positions a local orbital p1/2 radial wavefunction.
The LO is used to extend the set of basis functions that
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