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<DIV><FONT face=Arial size=2>Dear Wien user,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I think I encountered a small inconsistency between
lapw1 and mini. It concerns the test for overlapping spheres.</FONT></DIV>
<DIV><FONT face=Arial size=2>In one of my calculations mini accepted a structure
in which the nearest-neighbor-distance between 2 inequivalent atoms was
exactly equal the sum of the muffin-tin-radii of the 2 atoms:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>
<DIV><FONT face=Arial size=2>RMT(31)=2.10000 AND RMT(32)=2.10000<BR>SUMS TO
<STRONG>4.20000</STRONG> LT. NN-DIST=
<STRONG>4.20000</STRONG><BR></FONT></FONT></DIV></DIV>
<DIV><FONT face=Arial size=2>So, a new scf-cycle was started, but lapw1 refused
this same structure due to overlapping spheres.</FONT></DIV>
<DIV><FONT face=Arial size=2>Is it possible that mini tests for <STRONG>sum
{RMT} <= NN-distance</STRONG> and lapw1 for <STRONG>sum {RMT} <
NN-distance</STRONG> ? </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks!</FONT></DIV>
<DIV><FONT face=Arial size=2>Veerle Vanhoof</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2><BR>---------------------------------------------------------------------------<BR>Veerle
Vanhoof<BR> Katholieke Universiteit Leuven<BR> Instituut voor Kern-
en Stralingsfysica<BR> Celestijnenlaan 200 D<BR> B-3001
Leuven<BR> BELGIUM<BR> Phone: +32 (0)16 32 71 45<BR> Fax: +32
(0)16 32 79 85<BR> email: <A
href="mailto:Veerle.Vanhoof@fys.kuleuven.ac.be">Veerle.Vanhoof@fys.kuleuven.ac.be</A><BR>---------------------------------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
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