NPT and non-local vdw functional
Wei Lai
wei.w... at gmail.com
Tue Mar 7 04:51:49 UTC 2017
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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