[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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