Usually this warning comes for B lattices and a position of high
multiplicity (24 ??). In general I do not consider this as a problem and
I doubt that it has anything to do with the force minimization.
This problem is most likely connected with a "mixer" problem in such a
way, that mixer keeps the non-converged forces in a MSR1a optimizitation
below the convergence criterium and thus stops the optimization, while
after switching back to MSR1 the converged forces are again larger than
expected. This can even go on a couple of times.
The solutions can be:
echo 0.4 > .pratt
run -min ...
or/and set a very tight convergence criterium (eg. tolf= 0.1 in
case.inM). With the latter it does not stop at the "false convergence",
but it may also not stop automatically. Once the positions have moved
and E-tot settles at a better value, you can manually change to MSR1 and
check the final converged forces.
Am 19.06.2018 um 18:36 schrieb Rui Costa:
Dear wien2k users,
I am trying to minimize the positions of the compound YIG to get forces
below 1 mRy/bohr but instead I am always getting forces around 3
mRy/bohr, and in every iteration I am getting the warning message:
"LOPW-exhausted for atom 4 PASS 1 had to reduce check 0.010000",
where atom 4 is the Oxygen and it is the only with free structural
parameters.
I have searched the mailing list
([https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13899.html]
and
[https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14393.html])
and it seems that the problem is a low RKmax but I have done the
calculations from RKmax=6 to 10 and the warning persists.
Also, if I do a 1x1x1 P supercell (160 atoms) this warning disappears.
Should I increase the RKmax until I no longer get the warning or is
there an alternative?
Best regards,
Rui Costa.
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