hi people, I am doing a geo optimization in DMol3, the calculation seems to converged, but I got a warning and error message like the following, can someone explain me what that means? and what solution could apply w/out changing basis set? (I increased to 5.4 orbital cutoff but didnot work):
Warning: Energy went up too far during optimization.
Dismissing last step and starting in new search direction.
Warning: optimizer is doing something very strange.
Switching to optimizing in cartesian coordinates.
Warning: switching to optimization with Cartesians
Switching to Cartesian coordinates
Warning: no cms adjustment for solid
Translations Projected Out of Hessian
~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~
Errors from parallel task 2:
Error: Overlap matrix is not positive definite.
This most likely means the basis set contains linear dependencies.
Consider increasing the atomic cutoff parameter or changing the basis set.
... Calling mpi_abort ...
Hello
Use
Opt_Coordinate_System cartesian
option in the input file and increase the DIIS step to 10
hi Adnan, this approach did not work, I increased the orbital cutoff up to 7 Angstroms and that worked, but I am not sure if that cutoff value is too big. Actually I am trying to reproduce results in structures like the ones in this paper: Sulfur functions as the activity centers for high-capacity lithium ion
batteries in S- and O-bifunctionalized MXenes: A density functional theory
(DFT) study
I'm not a Dmol3 user, but I've encountered a similar message in Turbomole.
In that case the starting geometry had contained a double atom in one location which of course caused "Pauli principle" error. So check your starting geometry file (you don't see that in a viewer) for double atoms.
hi Jürgen Weippert I double checked and there is no double atoms, thanks for helping me. I am still getting the error message, I increased the orbital cutoff up to 7 but didnot work too
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