[CP2K-user] [CP2K:19076] Re: Visualization of negative frequencies

['RASHMI BRAHMA' via cp2k]

Hello Victor

Thank you for your suggestion. I have tried incorporating it in my input 
file, but I am still getting negative frequencies.

On Thursday, June 29, 2023 at 12:27:29 PM UTC+5:30 Victor Volkov wrote:

> Hello Rashmi.
>
> In the &GEO_OPT section, you have
>     MAX_DR    1.0E-03
>     MAX_FORCE 1.0E-03
>     RMS_DR    1.0E-03
>     RMS_FORCE 1.0E-03
>
> May be, you need 
>     MAX_DR    1.0E-06
>     RMS_DR    1.0E-06    
>     MAX_FORCE 1.0E-07
>     RMS_FORCE 1.0E-07
> or even more demanding criteria.
>
> Victor
>
> On Thu, Jun 29, 2023 at 9:20 AM 'RASHMI BRAHMA' via cp2k <
> cp... at googlegroups.com> wrote:
>
>> I have attached the input file and outfput files generated from it. 
>>
>> On Wednesday, June 28, 2023 at 12:56:35 PM UTC+5:30 Victor Volkov wrote:
>>
>>> Hello, dear Rashmi.
>>> I am not a developer of CP2K.
>>>
>>> First, may be, you need to search through previous communications on the 
>>> discussion group
>>> (using keywords like "vibrations", "normal modes" etc) to study them 
>>> sorting what might be relevant or not. 
>>>
>>> Second, I do not think anybody would be able to give you a clear answer 
>>> for your question
>>> since setting a system and configuring various parameters is rather 
>>> demanding - you would need to
>>> attach an input that somebody would try to approach.
>>>
>>> Third, the term you use "visualize" is not clear.
>>> If you ask how to image atomic displacements about computed normal modes,
>>> this concerns using other software but not CP2K.
>>> For example, it is possible to use molden.
>>> (Sometimes, I program displacement images in Mathematica.)
>>> Again, using "visualize" is not clear.
>>>
>>> I hope, these comments would help you to attract attention of the 
>>> developers.
>>>
>>> Victor 
>>>
>>>
>>>
>>>   
>>>
>>>
>>>
>>> On Wed, Jun 28, 2023 at 10:06 AM 'RASHMI BRAHMA' via cp2k <
>>> cp... at googlegroups.com> wrote:
>>>
>>>> Hello
>>>>
>>>> I am new to cp2k, and I keep getting negative frequencies even after 
>>>> optimization of the coordinates of my system. Can anyone help me how can i 
>>>> visualize those or remove those negative frequencies from my system? Please 
>>>> help me out.
>>>>
>>>> On Tuesday, June 27, 2023 at 7:57:35 PM UTC+5:30 RASHMI BRAHMA wrote:
>>>>
>>>>> Hello everyone
>>>>>
>>>>> Can anyone tell me where can I visualize negative frequencies that is 
>>>>> occurring in my system?
>>>>>
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>>
>

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