| 7:30:49 AM PDT - Wed, Jul 27th 2016 |
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I was able to converge the SCF for the initial geometry that you provided with your input parameters. Given that, my guess is that during your dynamics you reached a troublesome geometry. This guess is based on you molecule not being optimized and your target temperature being 600 K. If you are say 0.1 Hartree above the minimum on the potential energy surface, this would make your effective temperature over 10,000 K, at those temperatures it is very likely, especially with a small system, that you could reach a geometry that is going to be very difficult, if not practically impossible, to converge the SCF. So I would suggest optimizing your geometry first and then trying the dynamics so as to have better control over the temperature of the system (or use one of the thermostats at least to equilibrate the system first).
To use the conjugate gradient algorithm instead of the DIIS algorithm for the SCF, add the keyword cgmin to the DFT block.
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