[CP2K:8777] NPT and non-local vdw functional

S Ling lingsa... at gmail.com
Tue Mar 7 10:00:05 UTC 2017


Yes, NPT_F works with non-local van der Waals functionals. You didn't
provide your input, but I suspect you set SYMMETRY to something other than
NONE in the &CELL subsection, which is not allowed in NPT_F simulations.


On 7 Mar 2017 04:51, "Wei Lai" <wei.w... at gmail.com> wrote:

> Dear cp2k users and developers,
> I am wondering if non-local vdw functionals (e.g. optB88, rvv10) are
> compatible with NPT_F ensemble.  I tried both of these functionals and got
> stuck on the second timestep, without giving any warning/error message.
> When I switched to NVT ensemble, everything worked just fine.
> Regards, Wei
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