[CP2K-user] [CP2K:19695] Help: cp2k vibration analysis stopped in the middle, how to renew the calculation?

[Leili Rassouli]

Thank you, Eric. I made a new inquiry.


On Tuesday, January 2, 2024 at 1:50:00 PM UTC-5 Eric Patterson wrote:

> Dear Lili,
>
> I suggest you make your TDDFT inquiry a new thread since it is a separate 
> issue. I have no experience with TDDFT in CP2K, so I’m afraid I’m of no use 
> in this case..
>
> Best,
> Eric
>
>
> On Jan 2, 2024, at 1:34 PM, Leili Rassouli <rassoul... at gmail.com> wrote:
>
> Dear Mikhail and Eric,
>
> Thank you for your responses. My job is completed after 10 days, but to 
> enhance the computational efficiency, I am considering the use of a 
> mode-selective method or the dividing the full range into several parts to 
> potentially expedite the calculation process. Mikhail, I would be 
> appreciative if you could provide me access to the source files, given that 
> I am currently utilizing CP2K v2022.1.
>
> I'm currently facing an issue with negative frequencies. While using the 
> ground state wavefunction in the ground state geometry, frequencies are 
> positive and within the expected range. However, switching to the first 
> excited wavefunction yields a significant number of negative frequencies.
>
> Enclosed is my input file for 221 supercells of Fe2O3 with 120 atoms. Your 
> insights and recommendations on this matter would be greatly valued.
>
> I've explored various parameters, including:
>
> Adjusting the CUTOFF value of TDDFPT from 300 to 600 and 700
> Refining the optimized geometry
> Increasing the TDDFT convergence from 1.0e-5 to 1.0e-6 and 1.0e-7
> Despite these efforts, a notable proportion of frequencies persist as 
> negative values. 
>
> I express my gratitude in advance for your time and assistance.
>
> Best regards,
> Lili
>
>
>
>
>
>
>
>
>
> On Tuesday, January 2, 2024 at 11:21:34 AM UTC-5 Eric Patterson wrote:
>
>> Hello Lili,
>>
>> I did do a little bit of testing of the mode-selective method vs the 
>> normal method. The results are comparable if I choose all atoms and restart 
>> until all modes are converged (or at least nearly so — I didn’t care vey 
>> much about low energy modes).
>>
>> However, I’ve also managed to compile a working MPI version on my HPC, so 
>> I am able to run on enough nodes to get through a default vibrational 
>> analysis before the queue kills the job. 
>>
>> Best,
>> Eric
>>
>>
>> On Dec 31, 2023, at 3:24 PM, Leili Rassouli <rassoul... at gmail.com> wrote:
>>
>> Hi Eric,
>>
>> I've faced a similar issue and was considering the approach you 
>> suggested. Have you had a chance to try it, and does it work well in your 
>> case? Your insights would be greatly appreciated.
>>
>> Thank you for your assistance.
>> Lili Rassouli
>>
>> On Friday, February 10, 2023 at 11:32:16 AM UTC-5 Eric Patterson wrote:
>>
>>> On a closely-related note…
>>>
>>> Since normal vibrational analysis is not restartable, but mode-selective 
>>> vibrational analysis is… Is there any drawback to using mode-selective and 
>>> choosing all atoms, and then restarting as necessary until all modes have 
>>> converged? Given the queue time limit imposed by my HPC resources, this 
>>> seems to me the only way to get the job done. Are there any pitfalls one 
>>> should bear in mind?
>>>
>>> Thanks,
>>> Eric
>>>
>>>
>>> On Feb 9, 2023, at 6:03 AM, Krack Matthias <matthia... at psi.ch> wrote:
>>>
>>> It is not possible to restart a vibrational analysis run. Such a 
>>> functionality is not implemented.
>>>  
>>>
>>> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>>> Zac Smith <qingxi... at gmail.com>
>>> *Date: *Thursday, 9 February 2023 at 02:54
>>> *To: *cp2k <cp... at googlegroups.com>
>>> *Subject: *[CP2K:18425] Help: cp2k vibration analysis stopped in the 
>>> middle, how to renew the calculation?
>>> Hello  cp2k users,  
>>> I used a virtual machine to do vibration analysis with cp2k, but the 
>>> task was killed when the hard disk was full, and the output file only 
>>> contains out, molden, cube, and the eig file of size 0. Can the calculation 
>>> be continued in this case?
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> .
> <Fe2O3_vib.inp>
>
>
>

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