The HOOVER thermostat is part of the CPT code, and is probably not appropriate here.

I suspect the PRESS line in the output may not be valid; I believe it is zero because there is no defined unit cell volume.

Have you read the papers cited in the SSBP description of mmfp.doc?

I've never used SSBP myself, and that would be one of my next steps.


Rick Venable
computational chemist