Dear Allam Your NUMBERS pertains ro what ?? Prof.RKThapa India ========== 2012/1/26 Ali Allam <ali.allam at im2np.fr>
> 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* > > _______________________________________________ > Wien mailing list > 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/20120126/a7ba5053/attachment.htm>