Dear all I am Ali ALLAM, 2nd year PhD I work on WIEN2K from about 1 month In my thesis, i must calculate the DOS of my crystals (that they are TETRAGONAL) using the WIEN2K software So, first, i do an SCF calculation, and after i met a problem in the DOS calculation My question is how to identify the numbers in the case.int file to calculate DOS On internet, i see, 3 examples of this file : First example : TiC 6 0 1 Total 1 4 Ti-d 1 5 Ti-Eg 1 6 Ti-T2g 2 2 C-s 2 3 C-p Second example : TiC 8 0 1 Total 1 1 Ti-Tot 1 4 Ti-d 1 5 Ti-Eg 1 6 Ti-T2g 2 1 C-Tot 2 2 C-s 2 3 C-p Third example : TiO2 7 0 1 Total 1 2 Ti-s 1 3 Ti-p 1 4 Ti-px 1 5 Ti-py 1 6 Ti-pz 2 1 O-Tot So, in the third example, there is a disagreement, because, they use 4 = Px (in the 2nd column) so the 4 = Ti-d in the first and the second example I read the userguide without ssolving my problem Can you please help me to solve this problem ? and let me know, how to identify the numbers of the second column in the case.qtl file ? Thanks a lot Ali ALLAM 2nd year PhD - Physics of materials IM2NP - Aix - Marseille University Avenue Escadrille Normandie Niemen 13013 Marseille FRANCE -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120126/3cf3f054/attachment.htm>