Dear Prof. L. Marks
Thank you for you quick response.
See my updated query:
I suspect that you are re-initializing and accepting the setrmt values
> -- there is nothing else that resets them. You should probably change
> them yourself or use a smaller reduction, e.g.
>
> setrmt case -r 5 ; cp
I suspect that you are re-initializing and accepting the setrmt values
-- there is nothing else that resets them. You should probably change
them yourself or use a smaller reduction, e.g.
setrmt case -r 5 ; cp *set* case.struct_new ; x clminter ; cp
*.clmsum_new case.clmsum ; cp *.struct_new
Dear Wien2k users,
I am running a PrMnO3 -sp 2Doptimization with 5 vol (-10 to 10) and 5 c/a
(-6 to 6) geometries. Optimisation was ran well till two scf steps (-10, vs
-6.0, -3.0, 0.0) then optiimization gives overlapping sphere error in
2D_V-10.0_COA__3.0 step at the first scf cycle;
'NN' -
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