Vibrational Analysis
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Muhammad Rafiq
May 3, 2024, 8:23:20 AM5/3/24
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&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.
-------------------------------------------------------------------------------
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.
-------------------------------------------------------------------------------
Marcella Iannuzzi
May 4, 2024, 9:32:34 AM5/4/24
to cp2k
Hi...
THERMOCHEMISTRY: logical= F
THERMOCHEMISTRY: logical= F
Lone keyword: T
Calculation of the thermochemical data. Valid for molecules in the gas phase.
Regards
Marcella
Muhammad Rafiq
May 4, 2024, 10:25:16 AM5/4/24
to cp...@googlegroups.com
But why it can not calculate thermochemistry.
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Muhammad Rafiq
May 4, 2024, 10:27:07 AM5/4/24
to cp...@googlegroups.com
Like what should I write in input file for thermochemistry calculation?
On Sat, 4 May 2024, 9:32 pm Marcella Iannuzzi, <marci...@gmail.com> wrote:
Marcella Iannuzzi
May 5, 2024, 5:18:00 AM5/5/24
to cp2k
Hi ....
This property is calculated only for molecule in gas phase, and not when PBC are used
Regards
Marcella
Muhammad Rafiq
May 5, 2024, 5:54:24 AM5/5/24
to cp2k
(Please check my input file, when i remove the pbc then my system will not treat as periodic) so what should i change in my input please consider my input , thanks for your response
&GLOBAL
PROJECT MoP100-44-pos-1
PRINT_LEVEL LOW
RUN_TYPE VIBRATIONAL_ANALYSIS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 12.87500000 0.00000000 0.00000000
B 6.43800000 11.15094310 0.00000000
C 0.00000000 0.00000000 31.10900000
PERIODIC XYZ
&END CELL
&COORD
Mo 3.21900000 1.85900000 1.58700000
Mo 3.21900000 1.85900000 4.76100000
Mo 3.21900000 1.85900000 7.93500000
Mo 3.21900000 1.85900000 11.00400000
P 0.00000000 0.00000000 0.00000000
P 0.00000000 0.00000000 3.17400000
P 0.00000000 0.00000000 6.34800000
P 12.87500000 0.00000000 9.58600000
Mo 6.43800000 1.85900000 1.58700000
Mo 6.43800000 1.85900000 4.76100000
Mo 6.43800000 1.85900000 7.93500000
Mo 6.43800000 1.85900000 11.00400000
P 3.21900000 0.00000000 0.00000000
P 3.21900000 0.00000000 3.17400000
P 3.21900000 0.00000000 6.34800000
P 3.21900000 0.00000000 9.58600000
Mo 9.65600000 1.85900000 1.58700000
Mo 9.65600000 1.85900000 4.76100000
Mo 9.65600000 1.85900000 7.93500000
Mo 9.65600000 1.85900000 11.00400000
P 6.43800000 0.00000000 0.00000000
P 6.43800000 0.00000000 3.17400000
P 6.43800000 0.00000000 6.34800000
P 6.43800000 0.00000000 9.58600000
Mo 12.87500000 1.85900000 1.58700000
Mo 12.87500000 1.85900000 4.76100000
Mo 12.87500000 1.85900000 7.93500000
Mo 12.87500000 1.85900000 11.00400000
P 9.65600000 0.00000000 0.00000000
P 9.65600000 0.00000000 3.17400000
P 9.65600000 0.00000000 6.34800000
P 9.65600000 0.00000000 9.58600000
Mo 4.82800000 4.64600000 1.58700000
Mo 4.82800000 4.64600000 4.76100000
Mo 4.82800000 4.64600000 7.93500000
Mo 4.82800000 4.64600000 11.00400000
P 1.60900000 2.78800000 0.00000000
P 1.60900000 2.78800000 3.17400000
P 1.60900000 2.78800000 6.34800000
P 14.48500000 2.78800000 9.58600000
Mo 8.04700000 4.64600000 1.58700000
Mo 8.04700000 4.64600000 4.76100000
Mo 8.04700000 4.64600000 7.93500000
Mo 8.04700000 4.64600000 11.00400000
P 4.82800000 2.78800000 0.00000000
P 4.82800000 2.78800000 3.17400000
P 4.82800000 2.78800000 6.34800000
P 4.82800000 2.78800000 9.58600000
Mo 11.26600000 4.64600000 1.58700000
Mo 11.26600000 4.64600000 4.76100000
Mo 11.26600000 4.64600000 7.93500000
Mo 11.26600000 4.64600000 11.00400000
P 8.04700000 2.78800000 0.00000000
P 8.04700000 2.78800000 3.17400000
P 8.04700000 2.78800000 6.34800000
P 8.04700000 2.78800000 9.58600000
Mo 14.48500000 4.64600000 1.58700000
Mo 14.48500000 4.64600000 4.76100000
Mo 14.48500000 4.64600000 7.93500000
Mo 14.48500000 4.64600000 11.00400000
P 11.26600000 2.78800000 0.00000000
P 11.26600000 2.78800000 3.17400000
P 11.26600000 2.78800000 6.34800000
P 11.26600000 2.78800000 9.58600000
Mo 6.43800000 7.43400000 1.58700000
Mo 6.43800000 7.43400000 4.76100000
Mo 6.43800000 7.43400000 7.93500000
Mo 6.43800000 7.43400000 11.00400000
P 3.21900000 5.57600000 0.00000000
P 3.21900000 5.57600000 3.17400000
P 3.21900000 5.57600000 6.34800000
P 3.21900000 5.57600000 9.58600000
Mo 9.65600000 7.43400000 1.58700000
Mo 9.65600000 7.43400000 4.76100000
Mo 9.65600000 7.43400000 7.93500000
Mo 9.65600000 7.43400000 11.00400000
P 6.43800000 5.57600000 0.00000000
P 6.43800000 5.57600000 3.17400000
P 6.43800000 5.57600000 6.34800000
P 6.43800000 5.57600000 9.58600000
Mo 12.87500000 7.43400000 1.58700000
Mo 12.87500000 7.43400000 4.76100000
Mo 12.87500000 7.43400000 7.93500000
Mo 12.87500000 7.43400000 11.00400000
P 9.65600000 5.57600000 0.00000000
P 9.65600000 5.57600000 3.17400000
P 9.65600000 5.57600000 6.34800000
P 9.65600000 5.57600000 9.58600000
Mo 16.09400000 7.43400000 1.58700000
Mo 16.09400000 7.43400000 4.76100000
Mo 16.09400000 7.43400000 7.93500000
Mo 16.09400000 7.43400000 11.00400000
P 12.87500000 5.57600000 0.00000000
P 12.87500000 5.57600000 3.17400000
P 12.87500000 5.57600000 6.34800000
P 12.87500000 5.57600000 9.58600000
Mo 8.04700000 10.22200000 1.58700000
Mo 8.04700000 10.22200000 4.76100000
Mo 8.04700000 10.22200000 7.93500000
Mo 8.04700000 10.22200000 11.00400000
P 4.82800000 8.36300000 0.00000000
P 17.70300000 8.36300000 3.17400000
P 17.70300000 8.36300000 6.34800000
P 4.82800000 8.36300000 9.58600000
Mo 11.26600000 10.22200000 1.58700000
Mo 11.26600000 10.22200000 4.76100000
Mo 11.26600000 10.22200000 7.93500000
Mo 11.26600000 10.22200000 11.00400000
P 8.04700000 8.36300000 0.00000000
P 8.04700000 8.36300000 3.17400000
P 8.04700000 8.36300000 6.34800000
P 8.04700000 8.36300000 9.58600000
Mo 14.48500000 10.22200000 1.58700000
Mo 14.48500000 10.22200000 4.76100000
Mo 14.48500000 10.22200000 7.93500000
Mo 14.48500000 10.22200000 11.00400000
P 11.26600000 8.36300000 0.00000000
P 11.26600000 8.36300000 3.17400000
P 11.26600000 8.36300000 6.34800000
P 11.26600000 8.36300000 9.58600000
Mo 17.70300000 10.22200000 1.58700000
Mo 17.70300000 10.22200000 4.76100000
Mo 17.70300000 10.22200000 7.93500000
Mo 17.70300000 10.22200000 11.00400000
P 14.48500000 8.36300000 0.00000000
P 14.48500000 8.36300000 3.17400000
P 14.48500000 8.36300000 6.34800000
P 14.48500000 8.36300000 9.58600000
&END COORD
&KIND Mo
ELEMENT Mo
BASIS_SET DZVP-MOLOPT-SR-GTH-q14
POTENTIAL GTH-PBE
&END KIND
&KIND P
ELEMENT P
BASIS_SET DZVP-MOLOPT-SR-GTH-q5
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME MoP100-44-pos-1-RESTART.kp
CHARGE 0
MULTIPLICITY 1
&KPOINTS
SCHEME MONKHORST-PACK 3 3 1
&END KPOINTS
&QS
EPS_DEFAULT 1.0E-12
# EXTRAPOLATION USE_PREV_P
&END QS
&POISSON
PERIODIC XYZ
PSOLVER PERIODIC
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3(BJ)
REFERENCE_FUNCTIONAL PBE
#CALCULATE_C9_TERM T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&MGRID
CUTOFF 500
REL_CUTOFF 65
&END MGRID
&SCF
MAX_SCF 300
EPS_SCF 1.0E-8
# SCF_GUESS RESTART
# IGNORE_CONVERGENCE_FAILURE
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&SMEAR
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 300
&END SMEAR
ADDED_MOS 64
&PRINT
&RESTART
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1 2 3 5 6 7 9 10 11 13 14 15 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 69 70 71 73 74 75 77 78 79 81 82 83 85 86 87 89 90 91 93 94 95 97 98 99 101 102 103 105 106 107 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&RESTART
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END MOTION
&VIBRATIONAL_ANALYSIS
DX 0.1
NPROC_REP 60
&GLOBAL
PROJECT MoP100-44-pos-1
PRINT_LEVEL LOW
RUN_TYPE VIBRATIONAL_ANALYSIS
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 12.87500000 0.00000000 0.00000000
B 6.43800000 11.15094310 0.00000000
C 0.00000000 0.00000000 31.10900000
PERIODIC XYZ
&END CELL
&COORD
Mo 3.21900000 1.85900000 1.58700000
Mo 3.21900000 1.85900000 4.76100000
Mo 3.21900000 1.85900000 7.93500000
Mo 3.21900000 1.85900000 11.00400000
P 0.00000000 0.00000000 0.00000000
P 0.00000000 0.00000000 3.17400000
P 0.00000000 0.00000000 6.34800000
P 12.87500000 0.00000000 9.58600000
Mo 6.43800000 1.85900000 1.58700000
Mo 6.43800000 1.85900000 4.76100000
Mo 6.43800000 1.85900000 7.93500000
Mo 6.43800000 1.85900000 11.00400000
P 3.21900000 0.00000000 0.00000000
P 3.21900000 0.00000000 3.17400000
P 3.21900000 0.00000000 6.34800000
P 3.21900000 0.00000000 9.58600000
Mo 9.65600000 1.85900000 1.58700000
Mo 9.65600000 1.85900000 4.76100000
Mo 9.65600000 1.85900000 7.93500000
Mo 9.65600000 1.85900000 11.00400000
P 6.43800000 0.00000000 0.00000000
P 6.43800000 0.00000000 3.17400000
P 6.43800000 0.00000000 6.34800000
P 6.43800000 0.00000000 9.58600000
Mo 12.87500000 1.85900000 1.58700000
Mo 12.87500000 1.85900000 4.76100000
Mo 12.87500000 1.85900000 7.93500000
Mo 12.87500000 1.85900000 11.00400000
P 9.65600000 0.00000000 0.00000000
P 9.65600000 0.00000000 3.17400000
P 9.65600000 0.00000000 6.34800000
P 9.65600000 0.00000000 9.58600000
Mo 4.82800000 4.64600000 1.58700000
Mo 4.82800000 4.64600000 4.76100000
Mo 4.82800000 4.64600000 7.93500000
Mo 4.82800000 4.64600000 11.00400000
P 1.60900000 2.78800000 0.00000000
P 1.60900000 2.78800000 3.17400000
P 1.60900000 2.78800000 6.34800000
P 14.48500000 2.78800000 9.58600000
Mo 8.04700000 4.64600000 1.58700000
Mo 8.04700000 4.64600000 4.76100000
Mo 8.04700000 4.64600000 7.93500000
Mo 8.04700000 4.64600000 11.00400000
P 4.82800000 2.78800000 0.00000000
P 4.82800000 2.78800000 3.17400000
P 4.82800000 2.78800000 6.34800000
P 4.82800000 2.78800000 9.58600000
Mo 11.26600000 4.64600000 1.58700000
Mo 11.26600000 4.64600000 4.76100000
Mo 11.26600000 4.64600000 7.93500000
Mo 11.26600000 4.64600000 11.00400000
P 8.04700000 2.78800000 0.00000000
P 8.04700000 2.78800000 3.17400000
P 8.04700000 2.78800000 6.34800000
P 8.04700000 2.78800000 9.58600000
Mo 14.48500000 4.64600000 1.58700000
Mo 14.48500000 4.64600000 4.76100000
Mo 14.48500000 4.64600000 7.93500000
Mo 14.48500000 4.64600000 11.00400000
P 11.26600000 2.78800000 0.00000000
P 11.26600000 2.78800000 3.17400000
P 11.26600000 2.78800000 6.34800000
P 11.26600000 2.78800000 9.58600000
Mo 6.43800000 7.43400000 1.58700000
Mo 6.43800000 7.43400000 4.76100000
Mo 6.43800000 7.43400000 7.93500000
Mo 6.43800000 7.43400000 11.00400000
P 3.21900000 5.57600000 0.00000000
P 3.21900000 5.57600000 3.17400000
P 3.21900000 5.57600000 6.34800000
P 3.21900000 5.57600000 9.58600000
Mo 9.65600000 7.43400000 1.58700000
Mo 9.65600000 7.43400000 4.76100000
Mo 9.65600000 7.43400000 7.93500000
Mo 9.65600000 7.43400000 11.00400000
P 6.43800000 5.57600000 0.00000000
P 6.43800000 5.57600000 3.17400000
P 6.43800000 5.57600000 6.34800000
P 6.43800000 5.57600000 9.58600000
Mo 12.87500000 7.43400000 1.58700000
Mo 12.87500000 7.43400000 4.76100000
Mo 12.87500000 7.43400000 7.93500000
Mo 12.87500000 7.43400000 11.00400000
P 9.65600000 5.57600000 0.00000000
P 9.65600000 5.57600000 3.17400000
P 9.65600000 5.57600000 6.34800000
P 9.65600000 5.57600000 9.58600000
Mo 16.09400000 7.43400000 1.58700000
Mo 16.09400000 7.43400000 4.76100000
Mo 16.09400000 7.43400000 7.93500000
Mo 16.09400000 7.43400000 11.00400000
P 12.87500000 5.57600000 0.00000000
P 12.87500000 5.57600000 3.17400000
P 12.87500000 5.57600000 6.34800000
P 12.87500000 5.57600000 9.58600000
Mo 8.04700000 10.22200000 1.58700000
Mo 8.04700000 10.22200000 4.76100000
Mo 8.04700000 10.22200000 7.93500000
Mo 8.04700000 10.22200000 11.00400000
P 4.82800000 8.36300000 0.00000000
P 17.70300000 8.36300000 3.17400000
P 17.70300000 8.36300000 6.34800000
P 4.82800000 8.36300000 9.58600000
Mo 11.26600000 10.22200000 1.58700000
Mo 11.26600000 10.22200000 4.76100000
Mo 11.26600000 10.22200000 7.93500000
Mo 11.26600000 10.22200000 11.00400000
P 8.04700000 8.36300000 0.00000000
P 8.04700000 8.36300000 3.17400000
P 8.04700000 8.36300000 6.34800000
P 8.04700000 8.36300000 9.58600000
Mo 14.48500000 10.22200000 1.58700000
Mo 14.48500000 10.22200000 4.76100000
Mo 14.48500000 10.22200000 7.93500000
Mo 14.48500000 10.22200000 11.00400000
P 11.26600000 8.36300000 0.00000000
P 11.26600000 8.36300000 3.17400000
P 11.26600000 8.36300000 6.34800000
P 11.26600000 8.36300000 9.58600000
Mo 17.70300000 10.22200000 1.58700000
Mo 17.70300000 10.22200000 4.76100000
Mo 17.70300000 10.22200000 7.93500000
Mo 17.70300000 10.22200000 11.00400000
P 14.48500000 8.36300000 0.00000000
P 14.48500000 8.36300000 3.17400000
P 14.48500000 8.36300000 6.34800000
P 14.48500000 8.36300000 9.58600000
&END COORD
&KIND Mo
ELEMENT Mo
BASIS_SET DZVP-MOLOPT-SR-GTH-q14
POTENTIAL GTH-PBE
&END KIND
&KIND P
ELEMENT P
BASIS_SET DZVP-MOLOPT-SR-GTH-q5
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME MoP100-44-pos-1-RESTART.kp
CHARGE 0
MULTIPLICITY 1
&KPOINTS
SCHEME MONKHORST-PACK 3 3 1
&END KPOINTS
&QS
EPS_DEFAULT 1.0E-12
# EXTRAPOLATION USE_PREV_P
&END QS
&POISSON
PERIODIC XYZ
PSOLVER PERIODIC
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3(BJ)
REFERENCE_FUNCTIONAL PBE
#CALCULATE_C9_TERM T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&MGRID
CUTOFF 500
REL_CUTOFF 65
&END MGRID
&SCF
MAX_SCF 300
EPS_SCF 1.0E-8
# SCF_GUESS RESTART
# IGNORE_CONVERGENCE_FAILURE
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
NBROYDEN 8
&END MIXING
&SMEAR
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 300
&END SMEAR
ADDED_MOS 64
&RESTART
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1 2 3 5 6 7 9 10 11 13 14 15 17 18 19 21 22 23 25 26 27 29 30 31 33 34 35 37 38 39 41 42 43 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 69 70 71 73 74 75 77 78 79 81 82 83 85 86 87 89 90 91 93 94 95 97 98 99 101 102 103 105 106 107 109 110 111 113 114 115 117 118 119 121 122 123 125 126 127
&END FIXED_ATOMS
&END CONSTRAINT
&RESTART
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END MOTION
&VIBRATIONAL_ANALYSIS
DX 0.1
NPROC_REP 60
TC_PRESSURE 101325
TC_TEMPERATURE 298.15
THERMOCHEMISTRY T
TC_TEMPERATURE 298.15
THERMOCHEMISTRY T
INTENSITIES T
FULLY_PERIODIC T
&PRINT
&MOLDEN_VIB
&END MOLDEN_VIB
&END PRINT
&END VIBRATIONAL_ANALYSIS
FULLY_PERIODIC T
&MOLDEN_VIB
&END MOLDEN_VIB
&END PRINT
&END VIBRATIONAL_ANALYSIS
Marcella Iannuzzi
May 5, 2024, 6:02:40 AM5/5/24
to cp2k
It is not possible to calculate this property with this method for your system with cp2k!
Muhammad Rafiq
May 5, 2024, 6:23:06 AM5/5/24
to cp2k
so what should i do, which method i use
Gustavo Cervi
May 7, 2024, 10:14:45 AM5/7/24
to cp2k
I think you may follow this tutorial to calculate vibrational spectroscopy with molecular dynamics: https://brehm-research.de/spectroscopy.php
it is not so simple as just a vibrational analysis of a static conformation, but it's possible.
I hope it helps you.
it is not so simple as just a vibrational analysis of a static conformation, but it's possible.
I hope it helps you.
Muhammad Rafiq
May 8, 2024, 8:43:19 AM5/8/24
to cp...@googlegroups.com
I need thermochemistry
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d983e913-9e30-4bff-8c27-838a3cf36f54n%40googlegroups.com.
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