[Wannier] the convergence history
lee0su at kist.re.kr
Wed Aug 11 02:54:49 CEST 2010
Dear Jian-Xin Zhu,
I don't have a good answer as to why slightly different initial condition
can result in a totally different minimization path.
But it looks to me that both of your calculations do not seem to converge.
First of all, even if the second one behaves a bit better >10000 steps is
well over the usual number of steps (~100 steps, of course being different
case by case) required to achieve convergence.
Second, the sum of spreads is really large unless you are dealing with more
than 100 MLWFs.
If you post your input file then one can have a better idea on what's wrong
with your input or wannier code.
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