vibrational analysis of interfacial water
Phil G.
phil... at aol.com
Wed Jan 25 12:11:58 UTC 2017
Dear CP2K enthusiasts,
after the geometry optimization of the crystal slab and then again the
geometry optimization of the system with water added and then run MD
simulation (about 500 steps), I would like to obtain vibrational
frequencies of the interfacial water with CP2K. The input code is written
in the case of only calculate all water molecules (see the atom indices
241..390 in the INVOLVED_ATOMS section). The system consists of a crystal
system LiNbO3 (2x2x2 unit cells with periodic boundary) and a water system
(~50 water molecules). After some attempts to run vibrational analysis
calculation I got error message, that the Berry phase moments were not
implemented:
CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation
numbers not implemented
CP2K| Abnormal program termination, stopped by process number 48
CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation
numbers not implemented
CP2K| Abnormal program termination, stopped by process number 51
CP2K| UNIMPLEMENTED, Berry phase moments for non uniform MOs' occupation
numbers not implemented
CP2K| Abnormal program termination, stopped by process number 65
[...]
I have not idea what the reason is and I am looking for a help or hints to
solve the problem.
The input file is attached here.
Kind regards,
Phil
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