Looking on your case.scf file it is rather clear that NOTHING is
correct. I'll illustrate some of my "analysis" for pedagogical reasons,
which is hopefully helpful also for others. One should really try to
"READ AND UNDERSTAND" every single number in this scf file and CHECK THE
NUMBERS IF THEY
The reason for your problems has nothing to do with "mixing".
Your :DIS s already quite small, but how can :FER change from
one iteration to the next by 1 Ry ???
Most likely there must be other reasons like some ghostbands appear,
the fermi-energy deterination did not work out correctly,
s
It is safe, although it may not be efficient to do this. I would
recommend changing it to 0.2 and doing "echo 0.05 > .msec" to give the
algorithm a slight push if it has stagnated.
N.B., in the case sent pure PRATT mixing was being used for some
reason, so this won't matter.
On Thu, Apr 24, 2014
Dear Prof. Marks,
Just a quick question: if someone reduce the greed to a very low value
but go back to the default values in case.inm for the last iterations, is
it safe ?
All the best,
Luis
2014-04-24 9:15 GMT-03:00 Laurence Marks :
> Why did you change case.inm away from the
Why did you change case.inm away from the defaults?
a) Set the greed to 0.2 not 0.005. As I have said before, this does
not do what you think it does and concepts such as "reduce the mixing
factor if it does not converge" are wrong. Yes, wrong. Very wrong.
Completely wrong. Always wrong. To unders
Dear Wien2k users,
I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so
-eece
My problem is two fold:
(i) SCF calculations successfully converged for thin films (9 atomic units)
and bulk systems. I do have a problem to converge a thicker film (11 atomic
units) even TEMP broade
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