vibration frequency of H2

[William Tao]

As far as I see from your output file of mode selective calculation, it is 
not converged.
I have no experience of mode selective calculation, could you find a 
reference for this mode selective calculation. This could help a lot also 
in your case to understand what the calculation does and what could be 
expected.

Good luck,

William

在 2017年3月7日星期二 UTC-6下午3:03:25，jia... at vt.edu写道：
>
> William,
>
> Thank you for sharing the link.
>
> I used one example vibration analysis of CH3OH. I did geometry 
> optimization firstly then vibration analysis.
>
> The frequency I calculated is 
>
> 342.851689           1039.576172          1096.878397
>
> 1140.517832          1347.932077          1425.993903
>
> 1450.918873          1465.520369          2918.957166
>
> 2974.601430          3047.125055          3729.013462
>
>
> But when I add &MODE_SELECTIVE SECTION:
>
> &MODE_SELECTIVE
>
>    &INVOLVED_ATOMS
>
>      INVOLVED_ATOMS 1 2 3 4 5 6
>
>    &END INVOLVED_ATOMS
>
>  &END MODE_SELECTIVE
>
> The frequency I get as following:
>
>       133.836770
>
>       136.627994
>
>       276.056147
>
>       374.890424
>
>       562.786370
>
>       724.098299
>
>      1040.119018
>
>      1107.515291
>
>      1148.009483
>
>      1350.244270
>
>      1425.916857
>
>      1450.335274
>
>      1464.896433
>
>      2918.750709
>
>      2974.309017
>
>      3047.161392
>
>      3729.107691
>
>
>   I get more modes when using &MODE_SELECTIVE. I have attached the output 
> files.
>
>   
>
>
> On Monday, March 6, 2017 at 4:58:44 PM UTC-5, William Tao wrote:
>>
>> Try to follow the Task No. 1 in the following link.
>>
>> https://www.cp2k.org/exercises:2015_ethz_mmm:infra_red?s[]=vibrational
>>
>>
>> Hope it helps.
>>
>> 在 2017年3月6日星期一 UTC-6上午10:48:47，jia... at vt.edu写道：
>>>
>>> Dear William,
>>>
>>> Thank you for responding.
>>>
>>> I just want to know whether my script is right or not, so I can use it 
>>> to calculate large system.
>>>
>>> Jiamin
>>>
>>> On Monday, March 6, 2017 at 11:32:53 AM UTC-5, William Tao wrote:
>>>>
>>>> For such diatomic system, you could calculate vibrational frequency by 
>>>> yourself using finite differentiation.
>>>>
>>>> 在 2017年3月4日星期六 UTC-6下午10:40:50，jia... at vt.edu写道：
>>>>>
>>>>> Dear all,
>>>>>
>>>>> I optimized the H2 system with tighter convergence criteria
>>>>>     EPS_SCF 1E-8
>>>>>     MAX_FORCE 5E-5
>>>>>
>>>>> Then I use following script to calculate the vibration frequency:
>>>>>
>>>>> &VIBRATIONAL_ANALYSIS
>>>>>    INTENSITIES
>>>>>    NPROC_REP 16
>>>>>    DX 0.001
>>>>>    &MODE_SELECTIVE
>>>>>      &INVOLVED_ATOMS
>>>>>        INVOLVED_ATOMS 1 2
>>>>>      &END INVOLVED_ATOMS
>>>>>    &END MODE_SELECTIVE
>>>>>    &PRINT
>>>>>      &PROGRAM_RUN_INFO ON
>>>>>      &END
>>>>>    &END
>>>>>  &END
>>>>>
>>>>> I get the vibration is 429.830  1221.671  2595.744  5189.575
>>>>>
>>>>>
>>>>> But when I delete the &MODE_SELECTIVE session using 
>>>>> &VIBRATIONAL_ANALYSIS
>>>>>    INTENSITIES
>>>>>    NPROC_REP 16
>>>>>    DX 0.001
>>>>>    &PRINT
>>>>>      &PROGRAM_RUN_INFO ON
>>>>>      &END
>>>>>    &END
>>>>>  &END
>>>>> I get different vibration 22.484153  22.484154  3556.728838
>>>>>
>>>>> How does the MODE_selective affects the vibration?
>>>>>
>>>>> I have attached the input and output files for geometry optimization 
>>>>> and vibration frequency analysis.
>>>>>
>>>>> Sorry to bother you and thanks for your help! 
>>>>> Jiamin Wang
>>>>>
>>>>>
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