vibration frequency of H2

[jia... at vt.edu]

Hi William,

I think the frequency is converged. It shows in the FREQUENCY AND 
CONVERGENCE LIST: the convergence for the vib is YES. 
Anyway I appreciate it that you shared the link and input file with me. 

Jiamin

On Tuesday, March 7, 2017 at 4:16:51 PM UTC-5, William Tao wrote:
>
> 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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