<DIV>Dear Peter Blaha,</DIV>
<DIV> </DIV>
<DIV>By saying "I would use a much smaller value of RKMax at the beginning (<STRONG>to make sure not to get problems from this</STRONG>). You can increase it later..."</DIV>
<DIV> </DIV>
<DIV>Do you mean the overcompleteness? </DIV>
<DIV> </DIV>
<DIV>I meet a convergence problem in iron included compound recently, too. At first I use RKmax=7.0 (the plane waves per atom is about 75), it seems easier to get converged. However when I tried to increase the RKmax to 7.5, I can't get converged charge. But the energy converged very well. The total energy difference is 10mRy for different RKmax. Do you think I don't need to increase the RKmax at all?</DIV>
<DIV><B><I></I></B> </DIV>
<DIV>Thanks in advance!</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV>
<DIV> </DIV>
<DIV><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">
<P>> I am trying to calculate a Platinum atom in a box. The problem is, that<BR>> no convergence can be reached even after 100 iterations. The charge<BR>> distance seems to oscilate between values of 0.04-0.01.<BR><BR>As discussed previously, one should use a F-centered cubic cell with a<BR>sufficiently large lattice parameter (test it).<BR><BR>I don't think it is a problem of GGA, not would I use empty spheres!!<BR><BR>I would use a much smaller value of RKMax at the beginning (to make sure<BR>not to get problems from this). You can increase it later...</P></BLOCKQUOTE><p><hr SIZE=1>
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