Dear Dev
an EPS_SCF threshold value of 0.001 for the SCF convergence is by far too large which results in unconverged energies and forces screwing up your system. Likewise, I suggest a smaller EPS_DEFAULT value of at least 1.0E-12 or less. It is also highly recommended to use an OUTER_SCF with OT.
HTH
Matthias
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Hi Dev
The settings in the regression tests are often physically not meaningful, since these test runs have to be completed after a few seconds.
SCCS%EPS_SCF delays the start of the inner SCCS convergence loop only for values greater zero. Otherwise that value is not considered and the inner SCCS cycle is activated immediately.
SCCS%EPS_SCCS, the convergence threshold of the inner SCCS loop for the polarization charge should be smaller (tighter) than 1.0E-6, at least 1.0E-8. As soon as the inner SCCS loop is activated, the timings for each SCF iteration step will increase significantly. Also the implicit solvent comes not for free. You can reduce the box size to save computer resources, because your system is small. Does the setup for your system CAl4 work/converge properly for a geo_opt run in gas phase, i.e. without SCCS? If that is the case then I would start with a smaller dielectric constant than 80 for the SCCS and see how the system evolves. The print level medium provides a detailed SCCS output.
HTH
Matthias
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Hi Dev
The attached revised input converged after a few steps using SCCS with a dielectric constant of 80. I changed the method and adapted the rho_min and rho_max values which define the surface of the cavity and thus they are system dependent to some extent. If rho_max is chosen too large for instance, the surface might be too close to the molecule. It is often helpful to plot the cavity, e.g. with VMD, using a cube file dump of the dielectric function.
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Hi Dev
Never tried such large dielectric constants of 100-1000. Values much larger than 80 for a solvent seem to me unusual.
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