[DFTB-Plus-User] Copper geometry optimization convergence

MD Simulation mdsimulationgroup at gmail.com
Tue Aug 23 21:56:36 CEST 2022


Hello,

First off, I'm new to DFTB+ but not QM (many years of Gaussian, Orca,
NWChem, CP2K and abinit).

I'm working on doing a simple geometry optimization of a copper unit cell
with GFN2-xTB and I find the SCC does not converge but the delta energy is
1e-9 so it seems the energy is converged.

Are there other SCF convergence criteria besides the SCC?

Can someone give me some pointers on dealing with metallic systems or
DFTB+ best practices?

If this is the wrong place to ask these questions, feel free to point me in
the right direction.

Thanks,
Frank
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