[CP2K-user] [CP2K:20168] Re: Vibrational Analysis
Muhammad Rafiq
rafiq789.ra at gmail.com
Sat May 4 14:24:54 UTC 2024
But why it can not calculate thermochemistry.
On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <marci.akira 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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