vibration frequency of H2

Matt W mattwa... at gmail.com
Tue Mar 7 00:14:37 CET 2017


If the mode selective works correctly, it should give (numerically) 
identical results for modes that converge. Did your run converge?

Matt

On Monday, March 6, 2017 at 4:48:47 PM UTC, jia... at vt.edu wrote:
>
> 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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