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Trying to calculate a structure using sa.inp script and the energy in the cooling loop increases instead of going down.

In the end there is a message

****&&&& rerun job with smaller timestep (i.e., 0.003)

But making the timestep smaller does not help. Could anyone suggest where to look?

edit: I've also commented out my restrains thinking that maybe my noe's are too whacky, but still structure diverges.

Thanks!

asked Nov 02 '10 at 10:43

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
5471

updated Nov 02 '10 at 10:51


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Found the source of this issue. My starting geometry was very much off the chart.

link

answered Nov 02 '10 at 11:57

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
5471

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