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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 am having some problems with the force in my
calculation.</FONT></DIV>
<DIV><FONT face=Arial size=2>I'm working in a<FONT face="Times New Roman"
size=3> supercell with a cluster of 2 Co-atoms near substitutional
positions in an fcc Ag host (32<BR>atoms in the cell), the calculations are
performed for a nonmagnetic case, with spin-orbit-coupling.</FONT></FONT></DIV>
<DIV><FONT face=Arial size=2>When I start my calculation from a converged case
(the same happens for an nonconverged case) and I perform two subsequent
force-convergence-calculations, the resulting forces on one of the atoms is
drastically different, while there is no change for all the other atoms. Other
parameters (EFG, ENE,...) don't change:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>first calculation:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>:FGL006:
6.ATOM
41.594
0.000 -63.545<BR>:FGL006:
6.ATOM
41.592
0.000 -63.541<BR>:FGL006:
6.ATOM
41.596
0.000 -63.549<BR>:FGL006:
6.ATOM
4.932
0.000
0.345<BR></FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>:FGL007:
7.ATOM
-17.368
18.270 -24.799<BR>:FGL007:
7.ATOM
-17.364
18.268 -24.796<BR>:FGL007:
7.ATOM
-17.357
18.270 -24.798<BR>:FGL007:
7.ATOM
<STRONG>34.747
-21.567
-9.663</STRONG><BR></FONT></DIV>
<DIV><FONT face=Arial size=2>second calculation:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>:FGL006:
6.ATOM
41.579
0.000 -63.545<BR>:FGL006:
6.ATOM
41.571
0.000 -63.544<BR>:FGL006:
6.ATOM
41.571
0.000 -63.544<BR>:FGL006:
6.ATOM
4.936
0.000
0.347<BR></FONT></DIV>
<DIV><FONT face=Arial size=2>:FGL007:
7.ATOM
-17.252
18.237 -24.759<BR>:FGL007:
7.ATOM
-17.150
18.205 -24.723<BR>:FGL007:
7.ATOM
-17.151
18.205 -24.723<BR>:FGL007:
7.ATOM
<STRONG>241.417
-0.935
-5.103<BR></STRONG></FONT></DIV>
<DIV><FONT face=Arial size=2>This problem is very similar to one I had some time
ago with a monoclinic CXZ-lattice. That problem could be solved by using a
lower symmetry and was possibly a consequence of a bug for the monoclinic
CXZ-lattice. </FONT></DIV>
<DIV><FONT face=Arial size=2>This time however, I'm working with a
(orthorombic) CXY-lattice. What can be the problem in this
case?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>In attachment you can find the
used struct-file.</FONT></DIV>
<DIV><FONT face=Arial size=2><FONT face="Times New Roman" size=3>Other
parameters: RKM=7, 12 k-points in IBZ (4x4x4), GGA
(13).</FONT><BR> </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks a lot!</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>---------------------------------------------------------------------------</DIV></FONT></BODY></HTML>