[Wien] (no subject)

[Ghosh SUDDHASATTWA]

Dear Wang, 
I would like to share my experience on Fe_225 with the mailing list. I had
also raised similar queries in the past and was subsequently resolved by
Stefaan and Kurt. 
First, you should run the command 
Run_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p 
Or 
Run_lapw -cc 0.0001 -ec 0.0001 -in1ef -p 
To get the best set of linearization energies. 
Then you have to add a local orbital L=2 in the case.in1 

Then again you have to run 
Run_lapw -cc 0.0001 -ec 0.0001 -p 

In the volume optimization, 
We have to modify the run_lapw with 
Run_lapw -cc 0.0001 -ec 0.0001 -in1new 3 -p 

I guess, then you would be able to get a smooth variation of energy as a
function of volume. 

Cheers 
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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