[Wien] (no subject)

[Yushan Wang]

hi, genghua,
I am an expert
 in the great cause of calculating the anatase. please give me your
.struct, let me check the possible error.

yushan



On Fri, 6 Feb 2004, genghua wrote:

> genghua,您好！
>
>
> >Dear Sir,
> >
> >I am trying to calculate optical properties of anatase TiO2 ,everything is ok,until I run SCF,"X LAPW1"ERROR, ERROR information as follow:
> 'SELECT' - no energy limits found for L= 0
> 'SELECT' - E-bottom   -6.06500   E-top -200.00000
>
>
> >I don't know what the reason is. Could you please give some helpful suggestions? Thank you very much in advance!
> >
> >
> >
> >　　　　　　　　genghua
> >　　　　　　　　hgeng at iccas.ac.cn
> >　　　　　　　　　　2004-02-05
> >
> >
> >
> >_______________________________________________
> >Wien mailing list
> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> = = = = = = = = = = = = = = = = = = = =
>
>
> 　　　　　　　　致
> 礼！
>
>
> 　　　　　　　　genghua
> 　　　　　　　　hgeng at iccas.ac.cn
> 　　　　　　　　　　2004-02-06
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>