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<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2> I am trying to perform calculation on the
system which comprises V, O and H. I took into account tips and tricks
which are written in the manual or faq regarding Rmax =3 or 4, Gmax up to 25,
and I adjusted RMT in order to get gmin<gmax. The latter condition is
fullfiled if I choose for RMTs:</FONT></DIV>
<DIV><FONT face=Arial size=2>V 1.77</FONT></DIV>
<DIV><FONT face=Arial size=2>O1 1.12</FONT></DIV>
<DIV><FONT face=Arial size=2>O2 0.89</FONT></DIV>
<DIV><FONT face=Arial size=2>O3 1.12</FONT></DIV>
<DIV><FONT face=Arial size=2>H 0.8. </FONT></DIV>
<DIV><FONT face=Arial size=2>H is attached to O2. Especially, RMt of H and O2
are very sensitive to condition gmin<gmax. Then I run scf and meet after 1
cycle with the error in lapw0: </FONT></DIV>
<DIV><FONT face=Arial size=2>IFFT TOO SMALL IN XCPOT3</FONT></DIV>
<DIV><FONT face=Arial size=2>2*(KKK+1) LARGER THAN IFFT PARAMETER IN
XCPOT3</FONT></DIV>
<DIV><FONT face=Arial size=2>KKK 0 54 0</FONT></DIV>
<DIV><FONT face=Arial size=2> 0 54
0</FONT></DIV>
<DIV><FONT face=Arial size=2>IFFT 108 108 80.</FONT></DIV>
<DIV><FONT face=Arial size=2>What should I do?</FONT></DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Igor</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
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