[Wien] Phonon Package!!

2011-10-18 Thread Ghosh SUDDHASATTWA
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[Wien] SOC basic question

2011-10-18 Thread pieper
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

[Wien] input_files

2011-10-18 Thread Valentina Capogrosso
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 pblaha at theochem.tuwien.ac.at

[Wien] calculation of X-ray spectra for a magnetic system with spin-orbit coupling?

2011-10-18 Thread Jian-Xin Zhu
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