If the disordered compound goes metallic ??? it could be a problem. The default WIEN2k is using TETRA, while VASP uses a large broadening.

Again, forget the 400 eV of the PAW calculation. It has NOTHING to do with our RKmax and our basis sets are usually more efficient.

In any case, RKMAX=8.5 is "more than overconverged", since your smallest sphere is probably Oxygen. I'd start such a calculation with RKMAX=5 and later check with 6 and/or 7.

Another possible problem: SiO2 might have small spheres for Si leading to quite some core leakage ??? Either use .lcore or put the Si-2p as semicore !


On 01/29/2016 12:04 PM, Pavel Ondračka wrote:
Peter Blaha píše v Pá 29. 01. 2016 v 11:43 +0100:
This looks fairly large.

I do NOT understand your statement of using "the same RKMAX" ???
PAW does not have RKMAX and their KMAX has NOTHING to do with ours.
What was your RKMAX and what are youre sphere sizes ???

Sorry, the right word should probably be "equivalent RKMAX". As
mentioned in the original email, the RKMAX was calculated from cutoff
in EV using the scheme from userguide (sqrt(cutoff in Ryd) * size of
smallest sphere). Specific values differed between cells, smallest
spheres were around 1.5 and the RKMAX was around 8.0 (PAW cutoff of
400eV).

k-mesh: not only the grid is important ! As far as I know, VASP
usually
uses a "huge" temperature broadening. What FERMI-method are you using
?

default

spin-polarization ??

no

Is the PAW done with VASP and a fairly new release (accurate PAW
potentials ?)

It was VASP and it was one of the latest versions. Will check for
specifics.


On 01/29/2016 10:50 AM, Pavel Ondračka wrote:
Dear Wien2k mailing list,

I've been doing some calculation on a moderately large (around 100
atoms) amorphous-like SixTi1-xO2 cells produced by simulated
annealing
MD in a PAW software. According to my colleague who did the final
force
relaxation, the residual forces on atoms should be around 0.5
mRyd/Bohr. However when I calculate forces in Wien2k I see forces
of
order of magnitude larger, eg. some as large as 30mRyd/Bohr.

This are exactly the same calculations: both using PBE, same k-
grid,
same RKMAX (calculated from cutoff using the formula from UG) and
I've
spent a lot of time checking the force convergence with respect to
all
possible parameters.

We did some tests with small cells (eg. 10 atoms) and there we can
get
a consistent results with max difference of forces around 10-20%
which
I find reasonable. I'm actually quite clueless about it. I've been
suspecting user error at the beginning however I haven't found any
so
far. My current theory is that in this large cases without symmetry
maybe the small differences between methods somehow sum up and
hence
the big difference in final forces, however I would like to hear
your
opinion in this matter.

Best regards
Pavel Ondračka
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                                      P.Blaha
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