[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
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