Dear Pan Deng, change the ISPLIT value in case.struct from 8 to 2.....see case.struct file information in user guide....
On 1/2/10, Pavel Novak <novakp at fzu.cz> wrote: > > Dear colleague, > > you can use the program QTL - see the usersguide. > > Pavel On Sat, 2 Jan 2010, ?? wrote: > > Dear All, >> I was about to calculate the structure of space group Pnma.When >> plotted the dos of d-orbital for each component such as dz2.Unfortunely, >> the >> component was mixed up together,it is impossible to distinguish the t2g >> and >> eg.So I am wondering is there an easy way to get the pure component of >> each >> orbital. >> >> Thank all. >> >> Pan Deng >> Nanjing University >> >> > -- > _______________________________________________ > 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/20100108/436b74f3/attachment.htm>