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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20121007/1fa34440/attachment.html
