Thanks??Eamon!!! Are there ?d-eg , d-t2g or do I have to calulated from the the other orbitals : Does eg=dz^2&Dx^2-y^2? And t2g=dxy&dyz&dxz ? Thanks, Victor ----- Original Message ----- From: Eamon McDermott <eamon.mcderm...@usask.ca> Date: Monday, October 10, 2011 0:10 Subject: Re: [Wien] bug in DOS input file? To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> The configure_int_lapw script is a bit slow to execute, > especially on > structures with large numbers of atoms/large QTL files. You will > get output > like your sample if you use w2web to check case.int before the > script has > finished running. > > I assume you are using w2web to configure case.int; there is a > link to view > STDOUT provided once you input your desired states. Use the > 'reload in > reverse order' button to watch the script's output until the top > line is ' > case.int is ready for using.'. Then you should have a correct > case.int. > Regards, > -- > Eamon McDermott > M.Sc Student > Physics and Engineering Physics > University of Saskatchewan > eamon.mcdermott at usask.ca > Office: +1-306-966-6380 > Scheduling: http://doodle.com/eamon.mcdermott > > > On 2011-10-09, at 3:49 PM, Viktor Zano wrote: > > Dear WIEN2K users > I'm trying to make Density of states plot. > After I? configure the input-file for TETRA (case.int), > excut it, usually > editing that case.int file doesn't give me the states that I > configure. I > think that this is a long time bug. > Does anyone know how to deal with it? > For instance: > After configuring "total? 2 tot,d,d-eg,d-t2g 3 tot,d,d-eg,d- > t2g" (without > blanks in strings) I get the case.int: > Title > ?-0.50 0.002 1.500 0.003? # EMIN, DE, EMAX, Gauss- > broadening(>;de)??? 1??? > N?? 0.000??????? # > NUMBER OF DOS-CASES specified below, G/L/B > broadening (Ry) > ??? 0??? 1?? > total??????? # atom, > case=column in qtl-header, label > ??? 1??? 1?? Atom1 tot > ??? 1??? 2?? Atom1 s > ??? 1??? 3?? Atom1 p > ??? 2??? 1?? Atom2 tot > > or something more complicated (composed with 2 parts) > Title > ?-0.50 0.002 1.500 0.003? # EMIN, DE, EMAX, Gauss- > broadening(>de)??? 1??? > N?? 0.000??????? # > NUMBER OF DOS-CASES specified below, G/L/B > broadening (Ry) > ??? 0??? 1?? > total??????? # atom, > case=column in qtl-header, label > ??? 1??? 1?? Atom1 tot > ??? 1??? 2?? Atom1 s > ??? 1??? 3?? Atom1 p > ??? 2??? 1?? Atom2 tot > > > phase7_SP???????????? #Title > ?-1.000?? 0.00250?? 1.200? > 0.003???? #Emin, DE, Emax, Gauss-Broad > ???? > 5?????????????????????????????? #Number of DOS > ???? 0 1 total-DOS > ???? 2 1 tot-Fe1 > ???? 2 7 d-Fe1 > ???? 3 1 tot-Fe2 > ???? 3 7 d-Fe2 > > Is anyone knows all the codes the edit manualy? meaning "2 7 d- > Fe1" is atom2 > (which is Fe1), d electrons. But what is the code 2 dz2, dx2y2, > etc. or > d-t2g and t-eg? > > Thanks, Victor > > > > > > ____________________________ > Victor Y. Zenou > PhD student > Department of Materials Engineering > BGU > > ? _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ____________________________ Victor Y. Zenou PhD student Department of Materials Engineering BGU? -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111009/ee3ebd2d/attachment-0001.htm>
