[CP2K-user] [CP2K:19083] Re: Visualization of negative frequencies

[Victor Volkov]

Dear Rashmi,
you are at "the mercy" of the devs.
Victor


On Fri, Jul 7, 2023 at 1:54 PM 'RASHMI BRAHMA' via cp2k <
cp2k at googlegroups.com> wrote:

> I have done optimization prior to frequency calculation. I have then put
> the optimized coordinates in the frequency input.
>
> On Friday, July 7, 2023 at 3:03:15 PM UTC+5:30 Victor Volkov wrote:
>
>> Good day, Rashmi.
>>
>> Does VIBRATIONAL_ANALYSIS
>> employ the &GEO_OPT section (even if it is included in the input)
>> to run the structural optimization under the proper thresholds?
>>
>> I am not sure.
>> I do not think so.
>>
>> I run GEO_OPT as a devoted job prior
>> any vibrational analysis.
>>
>> If you confirm optimization done according to the thresholds,
>> then, observing negative frequencies (upon the consequent vibrational
>> analysis)
>> would be a proper question to post to the developers.
>>
>> Sincerely,
>> Victor
>>
>>
>>
>>
>> On Fri, Jul 7, 2023 at 10:03 AM 'RASHMI BRAHMA' via cp2k <
>> cp... at googlegroups.com> wrote:
>>
>>> 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?
>>>>>>>>
>>>>>>> --
>>>>>>> You received this message because you are subscribed to the Google
>>>>>>> Groups "cp2k" group.
>>>>>>> To unsubscribe from this group and stop receiving emails from it,
>>>>>>> send an email to cp2k+uns... at googlegroups.com.
>>>>>>> To view this discussion on the web visit
>>>>>>> https://groups.google.com/d/msgid/cp2k/10d5b25d-693b-4faa-b132-cc7041f26db8n%40googlegroups.com
>>>>>>> <https://groups.google.com/d/msgid/cp2k/10d5b25d-693b-4faa-b132-cc7041f26db8n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>>>> .
>>>>>>>
>>>>>> --
>>>>> You received this message because you are subscribed to the Google
>>>>> Groups "cp2k" group.
>>>>> To unsubscribe from this group and stop receiving emails from it, send
>>>>> an email to cp2k+uns... at googlegroups.com.
>>>>>
>>>> To view this discussion on the web visit
>>>>> https://groups.google.com/d/msgid/cp2k/81faf5de-b1cf-4a5c-a5e2-b45acaf6b772n%40googlegroups.com
>>>>> <https://groups.google.com/d/msgid/cp2k/81faf5de-b1cf-4a5c-a5e2-b45acaf6b772n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>>>> .
>>>>>
>>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+uns... at googlegroups.com.
>>>
>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/dd12ccd7-76c2-4103-8d79-be84f466a395n%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/dd12ccd7-76c2-4103-8d79-be84f466a395n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/04f25012-197a-4e1a-b3ba-fd1fe627ff76n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/04f25012-197a-4e1a-b3ba-fd1fe627ff76n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAK%2B-SShk_Z5nQLc4Bb3Np_zRCYcRNZLquxRgDNZTOZ4zog%2BMYg%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230707/4f122747/attachment.htm>