[Wien] core charge leakage in wien2k_10.1

[Md. Fhokrul Islam]

Dear Wien2k users,

 I am having some problem initializing a job with the latest version of 
Wien2k. I did not have this
problem with version 9.2. I have used exactly the same case.struct file that I 
have used before but
with 10.1 it keeps giving me the following warning message. 
 
WARNING: R0
for atom  1 Z= 31.00 too big WARNING: R0 for atom -2 Z= 31.00 too big 
WARNING:
R0 for atom -3 Z= 31.00 too big WARNING: R0 for atom 4 Z= 26.00 too big 
WARNING: R0 for atom -5 Z= 31.00 too big WARNING: R0 for atom -6 Z= 31.00 too
big 
WARNING: R0 for atom -7 Z= 33.00 too big WARNING: R0 for atom -8 Z= 33.00
too big 
WARNING: R0 for atom -9 Z= 33.00 too big WARNING: R0 for atom -10 Z=
33.00 too big

Check
Fe111.outputst for which atom/states the core-leakage occurs and rerun lstart
with 
lower core-seperation energy (or increase RMT)

 

TOTAL
CORE-CHARGE: 18.00

 TOTAL CORE-CHARGE INSIDE SPHERE: 17.998823

 TOTAL CORE-CHARGE OUTSIDE SPHERE:   0.001177


I can't increase the RMT since I already have used the largest possible value 
but I am not sure how 
much I should change the core separation energy. I would appreciate if anyone 
can explain me why 
this warning appears in the new version only.

Thanks,
Fhokrul



  
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[Wien] core charge leakage in wien2k_10.1

[Stefaan Cottenier]

This error message is perhaps a bit misleading. Note that the actual 
message is about R0, not about RMT:

> WARNING: R0 for atom  1 Z= 31.00 too big

Stefaan

[Wien] core charge leakage in wien2k_10.1

[Md. Fhokrul Islam]

Hi Stefaan,

 Thanks. I did notice the warning about R0 and before I sent my earlier 
email I reduced it to 
0.8 from the defalt value 0.0001 but the warning persited. But now I have 
reduced it 
further to 0.1 and its working.  

Thanks again,
Fhokrul



> Date: Tue, 7 Sep 2010 15:20:31 +0200
> From: Stefaan.Cottenier at UGent.be
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] core charge leakage in wien2k_10.1
> 
> 
> This error message is perhaps a bit misleading. Note that the actual 
> message is about R0, not about RMT:
> 
> > WARNING: R0 for atom  1 Z= 31.00 too big
> 
> Stefaan
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
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