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<DIV><FONT face=Arial size=2>Hi,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I'm a relatively new user of WIEN2k and have spent
some time determining convergence criterion for several lanthanum halide
systems. Of particular interest is the La EFG.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>For the lighter halide systems the EFG parameters
agree very well with experiment. Agreement for systems with the heavier
halides is not good. The first step, I presumed to remedy the problem
would be to include spin orbit effects. So, after convergence of
a non spin orbit calculation I generate the necessary input files using
initso_lapw, edit in the case.inso to include both atoms and run the calculation
with run_lapw -so -ec 0.0001.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>The charge appears to want to converge, but the
energy seems to oscillate or slowly decrease approaching no less than
25.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I've tried inceasing the emax window in case.in1 to
5, and have also tried reducing the mixing factor in the case.inm.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Clearly I'm not sure as to what I should be
attempting.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Suggestions?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Any comments will be greatly
appreciated.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Kirk</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>* * *
* * * * *
* * * * *
* * * * *<BR>Kirk
Feindel<BR>E3-48 Gunning/Lemieux Chemistry Centre<BR>University of
Alberta<BR>Edmonton, AB T6G 2G2<BR>* *
* * * * *
* * * * *
* * * * *
*</FONT></DIV></BODY></HTML>