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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Mar 7 10:54:37 CET 2017


Hi

this should work, see e.g. the test files
tests/QS/regtest-dft-vdw-corr-3/argonXY.inp 

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

regards

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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