[CPMD-list] Path-Integral with crystals

[Salomon Billeter]

Hi,

> First you have to be careful about which version of
> cpmd you are using.... V3.9 has a bug particularly if
> you are using PBE in a spin polarised calculation.

> If you are not already doing so I'd advise you use the
> latest version (which I think has all the problems
> fixed).

just to avoid confusion with versions 3.9 / 3.9.x: CPMD version 3.9.2 is
fine. Versions up to v3.9.1 had a small problem with the gradient
correction at very low densities for spin-polarized PBE. However, I don't
think your problem is caused by this.

Best regards,
Salomon