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

['RASHMI BRAHMA' via cp2k]

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230707/e0a7ab72/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1Fe.inp
Type: chemical/x-gamess-input
Size: 2615 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230707/e0a7ab72/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1Fe-pos-1.xyz
Type: chemical/x-xyz
Size: 959000 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230707/e0a7ab72/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1Fe.out
Type: application/octet-stream
Size: 5968228 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230707/e0a7ab72/attachment-0001.obj>