vibrational analysis of interfacial water

S. Ling lsl.m... at gmail.com
Wed Jan 25 14:51:21 CET 2017


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



On Wednesday, January 25, 2017 at 12:11:59 PM UTC, Phil G. wrote:
>
> 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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