Hi
there are a few points to address, some minor, some major:
1) one should use a reference cell (CELL_REF section) in order to
keep the cutoff of the grid consistent.
2) wB97XD is defined using an empirical vdW potential. In your input
this part is missing (it is not in libxc!).
3) You can specify empirical vdW corrections in CP2K in the section
CP2K_INPUT / FORCE_EVAL / DFT / XC / VDW_POTENTIAL / PAIR_POTENTIAL
However, the one used in the definition of wB97XD is not implemented.
The Grimme D2 is close, but uses another damping function, see the original
paper of Chai and Head-Gordon.
regards
Juerg Hutter
--------------------------------------------------------------
Juerg Hutter Phone :
++41 44 635 4491
Institut für Chemie C FAX :
++41 44 635 6838
Universität Zürich E-mail:
hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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cp...@googlegroups.com wrote: -----
To:
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From: "Abedi, Mostafa"
Sent by:
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Date: 07/29/2020 02:58PM
Subject: [CP2K:13690] Wrong density prediction in NpT AIMD
Hi Everyone,
I've performed NpT AIMD simulations for a system containing 8 CH4 molecules. The system was equilibrated using 2 ps NVT (300K) followed by 2 ps NVE. For some reason, the predicted density keeps decreasing and getting away from the correct value (The correct density is 0.232 g/cm3):
Time evaluation of density for a box of 8 CH4 at 300 K and 400 bar
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