[Wien] (no subject)

[Kurt Lejaeghere]

I do not find any problems. You have probably used too many trial  
files in the same directory, maybe with too small a cut-off energy. I  
recommend you start over in a new directory with only the same  
struct-file. You should use a cut-off energy of -7 since clear  
semi-core states can be found and core leakage occurs.

With kind regards

Kurt Lejaeghere
Ghent University, Belgium

Citeren ?? <wangjingjing at ciac.jl.cn>:

> Sir,
>    I have seen your answers about "QTL Warning for Fe_cubic_Space  
> Group 225" in Wien mailing list. I have met the same problem or even  
> worse: an "L2main - QTL-B Error" is reported. I have tried many ways  
> but cannot remove the error. The associated files are listed in  
> attachments. any suggentions will be appreciated!
>