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<DIV><FONT face=Arial size=2>The cubic cell dimension is assummed to be 20.0
a.u.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>M. Payami</FONT></DIV>
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<DIV><FONT face=Arial size=2>Dear PW users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I have checked example03 which deals with CO
dimer and changed the input file appropriate for O2 case which gives a bond
legth of 2.322 bohrs.</FONT></DIV>
<DIV><FONT face=Arial size=2>Further, I prepared the input for O3 case but I
encounter with the message (after 1000 iterations):</FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=4>convergence NOT achieved, stopping</FONT></DIV>
<DIV><FONT size=4></FONT> </DIV>
<DIV><FONT face=Arial size=2>I tried again with a mixing factor of beta=0.1
but nothing new happened.</FONT></DIV>
<DIV><FONT face=Arial size=2> For information, the initial positions
of O atoms are (-3,0,0), (3,0,0) and (0,3,0).</FONT></DIV>
<DIV><FONT face=Arial size=2>I would be grateful if somebody comments how to
manage it.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Best regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Mahmoud
Payami</FONT></DIV></BLOCKQUOTE></BODY></HTML>