[Wien] Problem in tetra

[Peter Blaha]

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)
> ----------------------------
> 
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-- 

                                       P.Blaha
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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/
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