[ase-users] NPTBerendsen()

[Adam Jackson]

No, the temperature is as I've set it. I guess the Mopac calculator simply
does not have its "get_stress()" function.

This is correct, the ASE MOPAC calculator does not read stress from the output file. Perhaps it was not present (or difficult to read reliably) when it was written; I’ve just run a quick calculation on diamond and in that case MOPAC 22 did write a stress tensor in Voigt form that we might be able to work with. Perhaps somebody can create a Pull Request including a unit test; we do have MOPAC 22 on the test runners so once set up it can be checked frequently.

I also found it necessary to set ‘GEOM-OK’ in the MOPAC parameters or the calculation tends to complain about the unit cell and quit early.

All the best,
Adam
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