[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:                             18.000000

 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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