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 try
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 .E
It is not clear why you like to deal with core electrons (3s, 3p) as valence
states ?
by the way, isn't it [Ar] 4s2 4p2 and you suggest something like [Ne] 3s2 3p6
3d10 4s2 4p2
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest wit
First of all it is clear that when you specify-12.0
as separation energy, the Ge 3s states at -12.3 will not be included as
valence. You would need to specify -12.4
However, as far as I remember, there is a "sanity" check for this input
and "unreasonable" values (very low ones) will not be
Dear all,
I am trying to do a calculation on a Ge compound where I would like to
promote the core 3s states of Ge (configuration [Ar] 3s2 3p2) to
semicore and hence be included in the valence states. I am hoping this
will have some convergence problems I had in the scf cycles.
However, I am
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