[Pw_forum] very large value 'U' obtained for 'GaAs' by linear response method

Bramha Pandey pandey.bramha at gmail.com
Sun Oct 7 14:31:39 CEST 2012


First of all thank you very much Dear Prof.Stefano.
I have change the input as ZB 'GaAs' structure and calculate the 'U' value
for both 'Ga' and 'As' which is given bellow.
But i wondered to see the 'U' value of 'Ga' 1010.79 which is quite large so
how can i figure out this is  correct or wrong?
No of Atom        U_Ga                       U_As
2                1043.35792360332    2.87817590827985
16              1010.81003743078    2.82970777976411
54              1010.79529573193    2.82968584264055
128             1010.79528904780    2.82968583269392
250             1010.79528904476    2.82968583268940
Any comment is welcome.
-- 
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
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