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<DIV><FONT face=Arial size=2>Hello ,</FONT></DIV>
<DIV><FONT face=Arial size=2>In continuation of some queries on optimised
volumes being too different, I want to add that I am facing the same problem. I
wrote about this some time back but received no response. Could someone please
help.</FONT></DIV>
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<DIV><FONT face=Arial size=2>When I optimised the volume of Si (cubic) with the
known (experimental) value a =b = c= 5.4307, space gp 227 Fd3m and RMT 1.76, I
get the optimised lowest energy value at vol +118%. My cell a, b, c has
increased to 7.05 Ang!</FONT></DIV>
<DIV><FONT face=Arial size=2>What inputs need to be changed to obtain
better volumes?</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks in advance</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV></DIV></BODY></HTML>