vibrational analysis of interfacial water

Phil G. phil... at aol.com
Wed Jan 25 13:11:58 CET 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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