[Wien] Help: about EFG and difference density

Long-Hua Li foursea at 163.com
Wed Nov 5 04:22:50 CET 2008


Dear wien2kers,

1. why the data I obtained is not consistent with the defination: |Vzz|>|Vyy|>|Vxx|? 
2. After the scf we can get clmval, and we can get the atomic density run x lastart -sigma, So the difference density should be considered to subtract the sigma from clmval?  But I got a blank picture, why?? the value in *.rho, :rho1 is not zero.

Best regards
 				
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Long-Hua Li
2008-11-05




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