Hi jquertin,
As Aleks correctly pointed out, it’s better not to use DIIS (which is active by default) when using SPINLOCK.
A good way to combine the two is like this:

SPINLOCK 1 -2 THREDIIS 0.005

This way, DIIS is only activated when SPINLOCK is turned off.

However, I tried running your input, and it’s likely that this is actually a bug. Unfortunately, I don’t have a better solution at the moment other than changing the functional.

Hi,

I think that the best way to proceed in this case would be to restart the calculation one or more times. To do this, you just have to make sure that the scratch folder is not deleted when the calculation stops. Basically, you would run a first job with:

FREQCALC END

Then, after the first calculation stops (maybe because you reached a wall clock time limit) you would run a second job restarting from the first as:

FREQCALC RESTART END

In order to make this restart work, you need a few files from the previous job to be placed in the scratch folder of the new job: FREQINFO.DAT, fort.13 and fort.9 (to be renamed fort.20 in the new folder).

If needed, you can repeat this restart process multiple times until completion of the frequency calculation.

Hope this helps,