[Wien] Optimize Error

TUX naughty naughtytux at gmail.com
Wed Jun 8 18:18:17 CEST 2011


Hello  Dear Prof. P. Blaha and WIEN2k users;


I want to optimize GaAs structure( E vs. V). At first I use experimental
lattice constant and atomic position. I have two problem.
1. Nevertheless I change structure (by -10,-5,0,5,10), I can't find a
minimum energy! And energy continuously decreases.
2. For some structures (AlxGa1-xAs) also I reduce RMT very much, but when I
want to optimize it, It stops in LAPW1 because of overlapping spheres. I
don't know why it is automatically changes RMT.

Thanks
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110608/6650a5cc/attachment.htm>


More information about the Wien mailing list