[Wien] (no subject)

[Ghosh SUDDHASATTWA]

Dear Kurt, 
We do have to add a local orbital in case of Fe_225. But, do you know in
which cases do we have to add local orbitals. There is not much change in
the total energy even when we do not add the LO. It is added to remove any
warnings in the scf files. 
But, in what cases and when do we have to add a LO. 

Any suggestions 

Suddhasattwa 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt
Lejaeghere
Sent: Thursday, June 24, 2010 10:29 PM
To: ??
Cc: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] (no subject)

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!
>




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