Yup, this can happen. A few ideas:
a) Turn off MSR1a for a bit and converge somewhat the density. It can be
dangerous to run MSR1a when :DIS is large (e.g. 2.0). Don't overconverge,
e.g. just bring it down to something like -cc 0.1.
b) Add an f-state in case.in1 high above E_F, e.g. at 1.5 to
Hi List,
I have a big calculation running with MSR1a (one of those oxide surfaces
I asked about earlier). After a while, it stopped due to touching
spheres, so I used clminter with `setrmt -r 3' and restarted. After 130
more iterations, the calculation stops with a QTL-B error
QTL-B VALUE
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