[Wien] mbjgga and mbjlda

2013-02-12 Thread f.t...@pci.uzh.ch
st Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130212/f4052ec2/attachment.htm>

[Wien] mbjgga and mbjlda

2013-02-12 Thread Sahra Sahraii
-- Subject: mbjgga and mbjlda Dear WIEN2k users what is the difference between the MBJGGA and MBJLDA approximation ? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130212/e1b7e

[Wien] Questions regarding xspec and optic

2013-02-12 Thread Peter Blaha
>1. For XANES: If my structure file contains atoms with > multicplicity > 1 (in my case, 3), then after making the supercell > (1x1x2), if I remove one 1s electron from Fe1, it actually creating 3 > core-holes instead of 1 (inside the supercell). So How should I create > the case.st