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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Mar 7 09:54:37 UTC 2017


this should work, see e.g. the test files

If you cannot solve your problem we will need an example in order
to try to reproduce the error.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com>
From: Wei Lai 
Sent by: cp... at googlegroups.com
Date: 03/07/2017 05:52AM
Subject: [CP2K:8777] NPT and non-local vdw functional

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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