vibrational analysis of interfacial water

Phil G. phil... at aol.com
Wed Jan 25 16:53:03 CET 2017


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

Am Mittwoch, 25. Januar 2017 14:51:21 UTC+1 schrieb 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
>
>
>
> 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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