[Wien] pure d-orbital component

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 togeth

[Wien] pure d-orbital component

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 wrote: > > Dear colleague, > > you can use the program QTL - see the usersguide. > > Pavel On Sat, 2 Jan 2010, ?? wrote: > > Dear All, >> I was ab

[Wien] pure d-orbital component

zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at gmail.com] Gesendet: Freitag, 8. Januar 2010 07:11 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] pure d-orbital component Dear Pan Deng, change the ISPLIT value in case.struct from 8 to 2.see case.struct file information in

[Wien] pure d-orbital component

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 compone