[CP2K-user] [CP2K:19027] Re: Visualization of negative frequencies

[Victor Volkov]

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 <
cp2k 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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