[Wien] Optimization of hexagonal lattice
Dear all I try to get the optimized lattice parameters a and c of hexagonal structure with space group 161 R3c using both of the volume and c/a optimizations. My obtained results are not comparable (too great) to the experimental and theoretical data.? Can you show me the procedure of optimization with relaxation, please? ? Souheyla? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120402/0768214d/attachment.htm
[Wien] Determination of the atomic orbitals?
Dear Sir, Hi, I need to determinate the atomic orbitals defined in the LCAO scheme from WIEN2k. How can find the value of the atomic orbital of the d state for example from their hybrides?? Or is there an corresponding output file? Best gests Souheyla MAMOUN -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2006/19326468/attachment.htm
