[CP2K:8587] Re: vibrational analysis of interfacial water

S Ling lingsa... at gmail.com
Wed Jan 25 19:16:19 CET 2017


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



On 25 January 2017 at 15:53, 'Phil G.' via cp2k <cp... at googlegroups.com>
wrote:

> 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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