vibrational analysis of interfacial water

[Phil G.]

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

[S. Ling]

Hi

Your problem is associated with doing berry phase analysis with smearing. You can find more discussions on this topic in this post:

https://groups.google.com/d/msg/cp2k/csKciEYJBk8/nUvUekPg-lwJ

SL

[Phil G.]

Dear S. Ling,

I still don't see this problem, although the vibrational analysis was/should be performed only for the calculation of vibrational frequencies of water molecules in the system, not that of the crystal system. It is like as I would measure and obtain a vibrational spectrum of water at interface.
Maybe the solution is to turn off the smearing method ?
I am new in CP2K and would appreciate some hints how to write input code enabling the calculation of vibrational frequencies of the interfacial water.

Kind regards,

Phil

[S Ling]

Yes, you can turn off the smearing method for your LiNbO3/water (insulating) system.

For vibrational analysis with CP2K, please refer to this presentation by Michael Ruggiero:

https://www.cp2k.org/_media/events:2017_user_meeting:cp2k-uk-2017-ruggiero.pdf

SL

--
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/cp2k/8dbBJhhvRgs/unsubscribe.
To unsubscribe from this group and all its topics, send an email to cp2k+unsubscribe@googlegroups.com.
To post to this group, send email to cp...@googlegroups.com.
Visit this group at https://groups.google.com/group/cp2k.
For more options, visit https://groups.google.com/d/optout.