[CP2K-user] [CP2K:20170] Re: Vibrational Analysis
Marcella Iannuzzi
marci.akira at gmail.com
Sun May 5 09:17:59 UTC 2024
Hi ....
This property is calculated only for molecule in gas phase, and not when
PBC are used
Regards
Marcella
On Saturday, May 4, 2024 at 4:27:07 PM UTC+2 rafiq... at gmail.com wrote:
> Like what should I write in input file for thermochemistry calculation?
>
> On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <marci... at gmail.com> wrote:
>
>> Hi...
>>
>>
>> THERMOCHEMISTRY*: logical**= F*
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html#CP2K_INPUT.VIBRATIONAL_ANALYSIS.THERMOCHEMISTRY>
>>
>> *Lone keyword:* T
>>
>> Calculation of the thermochemical data. *Valid for molecules in the gas
>> phase.*
>>
>>
>> Regards
>>
>> Marcella
>> On Friday, May 3, 2024 at 2:23:20 PM UTC+2 rafiq... at gmail.com wrote:
>>
>>> &VIBRATIONAL_ANALYSIS
>>> DX 0.1
>>> NPROC_REP 48
>>> TC_PRESSURE 101325
>>> TC_TEMPERATURE 298.15
>>> THERMOCHEMISTRY T
>>> FULLY_PERIODIC T
>>> &END VIBRATIONAL_ANALYSIS
>>>
>>> Why in output file no thermochemistry? See my output file.
>>>
>>> VIB| 142 143 144
>>> VIB|Frequency (cm^-1) 439.322414 439.460912
>>> 445.868786
>>> VIB|Red.Masses (a.u.) 34.271393 34.269852
>>> 34.289785
>>> VIB|Frc consts (a.u.) 0.003268 0.003272
>>> 0.003469
>>> ATOM EL X Y Z X Y Z X Y
>>> Z
>>> 3 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.00
>>> -0.00 -0.03
>>> 4 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 0.00
>>> 0.00 -0.05
>>> 8 P -0.28 0.04 0.00 0.08 -0.17 0.00 0.00
>>> 0.00 0.24
>>> 11 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 -0.00
>>> -0.00 -0.03
>>> 12 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 0.00
>>> 0.00 -0.05
>>> 16 P 0.28 0.12 0.00 -0.08 0.17 -0.00 0.00
>>> 0.00 0.24
>>> 19 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 0.00
>>> -0.00 -0.03
>>> 20 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 -0.00
>>> 0.00 -0.05
>>> 24 P -0.28 0.04 0.00 0.08 -0.16 0.00 0.00
>>> -0.00 0.24
>>> 27 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00
>>> -0.00 -0.03
>>> 28 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 -0.00
>>> 0.00 -0.05
>>> 32 P 0.28 0.12 -0.00 -0.08 0.16 -0.01 -0.00
>>> -0.00 0.24
>>> 35 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 0.00
>>> 0.00 -0.03
>>> 36 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 -0.00
>>> -0.00 -0.05
>>> 40 P 0.07 0.08 -0.01 0.29 -0.04 0.00 0.00
>>> -0.00 0.24
>>> 43 Mo 0.00 0.00 0.02 0.01 -0.00 -0.01 0.00
>>> 0.00 -0.03
>>> 44 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.00
>>> -0.00 -0.05
>>> 48 P -0.07 -0.24 0.00 -0.29 0.04 0.00 -0.00
>>> -0.00 0.24
>>> 51 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 0.00
>>> 0.00 -0.03
>>> 52 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 0.00
>>> -0.00 -0.05
>>> 56 P 0.07 0.08 -0.01 0.29 -0.04 0.00 0.00
>>> -0.00 0.25
>>> 59 Mo 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.00
>>> 0.00 -0.03
>>> 60 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 0.00
>>> -0.00 -0.05
>>> 64 P -0.07 -0.24 0.00 -0.29 0.04 -0.00 0.00
>>> 0.00 0.24
>>> 67 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.00
>>> -0.00 -0.03
>>> 68 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 0.00
>>> -0.00 -0.05
>>> 72 P -0.27 0.04 0.00 0.07 -0.17 0.00 0.00
>>> 0.00 0.24
>>> 75 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00
>>> -0.00 -0.03
>>> 76 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 -0.00
>>> -0.00 -0.05
>>> 80 P 0.27 0.12 0.00 -0.07 0.17 -0.00 0.00
>>> 0.00 0.24
>>> 83 Mo 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.00
>>> -0.00 -0.03
>>> 84 Mo 0.02 -0.00 -0.03 -0.00 0.01 -0.07 -0.00
>>> -0.00 -0.05
>>> 88 P -0.27 0.04 0.00 0.07 -0.17 0.00 -0.00
>>> 0.00 0.24
>>> 91 Mo -0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.00
>>> 0.00 -0.03
>>> 92 Mo -0.02 -0.01 0.00 0.00 -0.01 0.07 0.00
>>> -0.00 -0.05
>>> 96 P 0.27 0.12 -0.00 -0.07 0.17 -0.00 -0.00
>>> 0.00 0.24
>>> 99 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 -0.00
>>> 0.00 -0.03
>>> 100 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 -0.00
>>> 0.00 -0.05
>>> 104 P 0.07 0.08 -0.01 0.29 -0.04 -0.00 -0.00
>>> -0.00 0.24
>>> 107 Mo 0.00 0.01 0.02 0.01 -0.00 -0.01 0.00
>>> 0.00 -0.03
>>> 108 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.00
>>> 0.00 -0.05
>>> 112 P -0.07 -0.24 0.00 -0.29 0.04 -0.00 -0.00
>>> -0.00 0.24
>>> 115 Mo -0.00 -0.00 -0.04 -0.01 0.00 0.01 -0.00
>>> -0.00 -0.03
>>> 116 Mo -0.00 -0.00 0.08 -0.02 0.00 -0.02 0.00
>>> 0.00 -0.05
>>> 120 P 0.07 0.08 -0.00 0.29 -0.05 0.00 0.00
>>> -0.00 0.24
>>> 123 Mo 0.00 0.01 0.02 0.01 -0.00 -0.01 0.00
>>> 0.00 -0.03
>>> 124 Mo 0.00 0.01 -0.05 0.02 -0.00 0.02 -0.00
>>> -0.00 -0.05
>>> 128 P -0.07 -0.24 0.00 -0.29 0.05 -0.00 0.00
>>> -0.00 0.24
>>>
>>>
>>>
>>>
>>> -------------------------------------------------------------------------------
>>> -
>>> -
>>> - DBCSR STATISTICS
>>> -
>>> -
>>> -
>>>
>>> -------------------------------------------------------------------------------
>>> COUNTER TOTAL BLAS SMM
>>> ACC
>>> flops inhomo. stacks 0 0.0% 0.0%
>>> 0.0%
>>> flops total 0.000000E+00 0.0% 0.0%
>>> 0.0%
>>> flops max/rank 0.000000E+00 0.0% 0.0%
>>> 0.0%
>>> matmuls inhomo. stacks 0 0.0% 0.0%
>>> 0.0%
>>> matmuls total 0 0.0% 0.0%
>>> 0.0%
>>> number of processed stacks 0 0.0% 0.0%
>>> 0.0%
>>> average stack size 0.0 0.0
>>> 0.0
>>> marketing flops 0.000000E+00
>>>
>>> -------------------------------------------------------------------------------
>>> -
>>> -
>>> - DBCSR MESSAGE PASSING PERFORMANCE
>>> -
>>> -
>>> -
>>>
>>> -------------------------------------------------------------------------------
>>> ROUTINE CALLS AVE VOLUME [Bytes]
>>> MP_Bcast 1 12.
>>> MP_Allreduce 1316782 8.
>>> MP_Alltoall 12045666 733641.
>>>
>>> -------------------------------------------------------------------------------
>>>
>>> --
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