[Wien] structure optimization in WIEN2k
Hong Jiang
jiang at fhi-berlin.mpg.de
Mon Dec 18 11:51:46 CET 2006
Dear WIEN2k users,
I have a question about the structure optimization using WIEN2k. I want
to optimize a crystal structure, say, tetragonal ZrO2,
which has three structural variables, the two lattice constants a, c,
and an internal variable d_z. WIEN2k provides the functions of
(1) optimize volume with fixed c/a ratio
(2) Optimize c/a ratio with fixed volume
(3) optimize internal variables with fixed lattice constant,
I guess taking different order of these optimization procedures would
lead to different results. Ideally I guess one should repeat these three
procedures
for several times until convergence is reached.
My questions are : are there any empirical schemes to obtain the
optimized structure more efficiently ? Is the self-consistency really
necessary?
If not, which order should one take to obtain the most reliable results?
Thank you very much in advance!
-Hong Jiang
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