[CP2K-user] [CP2K:20168] Re: Vibrational Analysis
Marcella Iannuzzi
marci.akira at gmail.com
Sat May 4 13:32:34 UTC 2024
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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