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<DIV><FONT face=Arial size=2>I have one Li atom and 34 Ge atoms that are
minimising. However, the changes on the force of this Li atom are only of
the order 0.05 Ryd/angstrom between each iteration. I'm using the
following in the Newton mathod for this atom</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>1.0 1.0
1.0 0.6</FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>is it better to increase the 0.6 value to 0.8
(tried this before without much succes) or can I increase the 1.0 values to
higher values. I'm a little confused as in the UG it talks about changing step
size from default 5.0 to 3.0 (page 138), However my inM file never had a default
of 5.0 (it was 1.0). So I'm wondering if this TiO2 example is for an older
version and was never updated</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>best wishes</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Michael</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>P.S</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Is there going to be a workshop this year, and if
so where?</FONT></DIV></BODY></HTML>