[Wien] Problem in tetra

[Kamal Chinnathambi]

Dear Prof.Blaha and Wien users,
Thanks for your reply. Still we couldn't rectify the "NaN" in case.dos* files. I found that there is NO files in the case folder containing "NaN" except case.dos*. As per your suggestion i reduced the E- window, still "NaN" appear but in different energy range. 
with regards,
kamal.
On Fri, 12 Mar 2010 18:17:41 +0530  wrote
>Check your case.qtl file if it already contains "NaN". Then the problem is

already in lapw1/2 and maybe cause bei large QTL-B values for states at very

high energy. Either calculate less states (reduce E-window), or change

energy parameters in case.in1 to fix this problem.



Kamal Chinnathambi schrieb:

> Dear Sir,

> I am having problem in DOS calculations for surface studies of some 

> magnetic systems (supercell geometry). The results produced by tetra 

> (i.e in case.dos* files) contain "NaN". This is the first time i witness 

> this problem. I am using WIEN2k_08.

> 

> Processor: Dual core Xeon processors (@ 3.73 GHz) with 4 MB L2 cache

> Compiler :Intel fortran compiler (ifort)

> 

> I tried resolve this problem with two suggestions given in wien mail 

> list, but i couldn't resolve it. Your help to resolve this problem is 

> greatly appreciated.

> thanks,

> 

> C. Kamal

> ---------------------------

> Semiconductor Laser Section

> Raja Ramanna Centre for Advanced Technology

> Indore -452013 (INDIA)

> ----------------------------

> 

> 

> 

> 

> 

> ------------------------------------------------------------------------

> 

> _______________________________________________

> Wien mailing list

> Wien at zeus.theochem.tuwien.ac.at

> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-- 



                    P.Blaha

--------------------------------------------------------------------------

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

Phone: +43-1-58801-15671       FAX: +43-1-58801-15698

Email: blaha at theochem.tuwien.ac.at  WWW: http://info.tuwien.ac.at/theochem/

--------------------------------------------------------------------------

_______________________________________________

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/20100324/87e127bc/attachment.htm>