[CP2K-user] AIMD for CO
Wan-Lu Li
wanlu... at gmail.com
Sat Mar 28 23:48:08 UTC 2020
Dear CP2K users,
Now I'm running the AIMD simulation for CO molecule at 300K under NVT
ensemble to calculate the time averaged energy. But I found the temperature
fluctuation is very large (even for 2ps), while the energy seems quite
converged. I attached part of my CO.ener file here and the end is my input
file. Is this case normal and can I use the averaged energy from the fifth
column? Thanks a lot for your help in advance.
Best regards,
Wanlu
part of the CO.ener file:
# Step Nr. Time[fs] Kin.[a.u.] Temp[K]
Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
0 0.000000 0.001425067 300.000000000
-21.617781192 -21.616356125 0.000000000
1 1.000000 0.000692729 145.830941811
-21.617837920 -21.616358277 194.412350386
2 2.000000 0.000839725 176.775929504
-21.617886447 -21.616360106 46.210681908
3 3.000000 0.001256199 264.450456994
-21.617967921 -21.616363102 57.633208051
4 4.000000 0.000374173 78.769638799
-21.617973412 -21.616363182 46.150063051
5 5.000000 0.000559107 117.701236643
-21.617953442 -21.616361844 59.398619272
6 6.000000 0.002482481 522.602979873
-21.617783307 -21.616353176 106.069239420
7 7.000000 0.001196440 251.870238012
-21.617652842 -21.616346215 58.390943444
8 8.000000 0.001901098 400.212437908
-21.617651021 -21.616345218 58.502904797
9 9.000000 0.000855354 180.066031924
-21.617744300 -21.616349141 31.228304488
10 10.000000 0.001273480 268.088528685
-21.618056502 -21.616361811 66.249216199
11 11.000000 0.001148365 241.749723441
-21.618101233 -21.616363020 65.788505557
12 12.000000 0.001337372 281.538780360
-21.618040656 -21.616360497 50.228434081
13 13.000000 0.001088173 229.078325293
-21.617815635 -21.616351586 65.527550608
14 14.000000 0.000638396 134.392771993
-21.617717647 -21.616347841 30.803143926
15 15.000000 0.001131299 238.157024534
-21.617750654 -21.616349105 30.703742482
16 16.000000 0.000882749 185.833161270
-21.618016211 -21.616359839 58.420952012
17 17.000000 0.000704309 148.268604187
-21.618111383 -21.616364232 66.953019950
18 18.000000 0.000984427 207.238102770
-21.618056478 -21.616362640 65.433037204
19 19.000000 0.001300278 273.729917837
-21.617730686 -21.616349611 66.888907175
20 20.000000 0.001251339 263.427334256
-21.617350722 -21.616332279 57.671368687
21 21.000000 0.000071510 15.053991338
-21.617118557 -21.616320874 58.848506088
22 22.000000 0.000328659 69.188061889
-21.617273411 -21.616328474 50.358033484
23 23.000000 0.001961162 412.856931729
-21.617839418 -21.616354578 65.594630019
24 24.000000 0.003432034 722.499539826
-21.618087842 -21.616363528 65.576697189
25 25.000000 0.002137357 449.948804690
-21.617944687 -21.616356561 50.318810575
26 26.000000 0.000282373 59.444052481
-21.617674167 -21.616345681 50.183309429
27 27.000000 0.001428911 300.809318861
-21.617405859 -21.616335405 50.280129558
28 28.000000 0.001230288 258.995910868
-21.617190458 -21.616327303 60.631839060
29 29.000000 0.000778815 163.953411483
-21.617239252 -21.616329041 59.914822529
30 30.000000 0.001037451 218.400572007
-21.617555040 -21.616341263 58.026954871
31 31.000000 0.000257021 54.107232870
-21.617836485 -21.616352741 63.273706142
32 32.000000 0.000815204 171.613774933
-21.617983436 -21.616358974 51.766234757
33 33.000000 0.002147387 452.060254251
-21.618044023 -21.616365491 65.707532154
34 34.000000 0.001059117 222.961601928
-21.617875727 -21.616358444 42.327060248
35 35.000000 0.000556875 117.231265217
-21.617833972 -21.616356575 38.473901298
36 36.000000 0.002660563 560.092203650
-21.617900280 -21.616359371 38.686128197
37 37.000000 0.000306512 64.525842654
-21.618022387 -21.616364623 58.028456304
38 38.000000 0.001094222 230.351784002
-21.618059911 -21.616366229 30.907870563
39 39.000000 0.002375479 500.077458607
-21.618094890 -21.616365658 65.868519638
40 40.000000 0.001059975 223.142157446
-21.617922951 -21.616358024 66.814346387
41 41.000000 0.002150347 452.683436556
-21.617727451 -21.616350173 58.576830784
42 42.000000 0.000955871 201.226516876
-21.617573183 -21.616344211 58.266955604
43 43.000000 0.003461060 728.609943461
-21.617553106 -21.616343260 81.233679124
44 44.000000 0.003689339 776.666432065
-21.617708084 -21.616348597 59.117384726
45 45.000000 0.002945410 620.057281651
-21.617936220 -21.616357146 60.046403246
46 46.000000 0.004584184 965.046120081
-21.618135902 -21.616363905 119.776386127
47 47.000000 0.001211722 255.087403714
-21.618101005 -21.616362177 80.983581299
48 48.000000 0.003172557 667.875357276
-21.618027232 -21.616358757 57.963843688
49 49.000000 0.002787604 586.836497994
-21.617921379 -21.616353596 58.793182783
50 50.000000 0.001320236 277.931380619
-21.617895704 -21.616352103 58.655742473
51 51.000000 0.001349890 284.173930376
-21.617975899 -21.616356500 81.564031711
52 52.000000 0.004197290 883.598537868
-21.618093592 -21.616362967 93.771222658
53 53.000000 0.000804420 169.343569457
-21.618143900 -21.616365817 84.571369800
54 54.000000 0.001340079 282.108729947
-21.618089714 -21.616364198 86.971021005
55 55.000000 0.001111101 233.904941648
-21.618038691 -21.616362607 65.827716856
56 56.000000 0.001635646 344.330302044
-21.618001500 -21.616361434 38.540800519
57 57.000000 0.000383350 80.701385444
-21.617996052 -21.616361311 65.489763892
58 58.000000 0.000581642 122.445243901
-21.618027478 -21.616362320 57.710738976
59 59.000000 0.000637017 134.102594542
-21.618072549 -21.616363699 57.981170168
60 60.000000 0.000256226 53.939856452
-21.618106586 -21.616364617 58.548539240
61 61.000000 0.000276851 58.281711503
-21.618134608 -21.616365048 58.458087666
62 62.000000 0.001327029 279.361436939
-21.618142721 -21.616364759 58.208439551
63 63.000000 0.000305662 64.346965320
-21.618138401 -21.616363258 57.932972059
64 64.000000 0.000792654 166.866636174
-21.618141563 -21.616362838 46.120169683
65 65.000000 0.000968894 203.968166349
-21.618163658 -21.616363286 30.770339062
66 66.000000 0.001585392 333.751027453
-21.618228272 -21.616365914 81.433016635
67 67.000000 0.003230830 680.142887167
-21.618248138 -21.616366576 57.805929371
68 68.000000 0.004550695 957.996018285
-21.618173297 -21.616364727 85.084943491
69 69.000000 0.001315308 276.894023628
-21.618119388 -21.616363118 38.600684694
70 70.000000 0.002560177 538.959267435
-21.618098609 -21.616362903 40.223963304
71 71.000000 0.001819033 382.936419195
-21.618079845 -21.616362398 90.782305011
72 72.000000 0.000517145 108.867468032
-21.618072415 -21.616363269 59.907460252
73 73.000000 0.000564062 118.744295312
-21.618059739 -21.616363893 59.481724930
74 74.000000 0.000521309 109.744026596
-21.618038633 -21.616363840 59.628348131
75 75.000000 0.002132719 448.972441454
-21.618004901 -21.616363063 61.541181826
76 76.000000 0.000535457 112.722531882
-21.617998466 -21.616362945 25.172890818
77 77.000000 0.000791883 166.704365624
-21.617996265 -21.616363155 40.223652923
78 78.000000 0.001431101 301.270260395
-21.618006814 -21.616363694 40.042347613
79 79.000000 0.001260725 265.403370341
-21.618019664 -21.616364007 39.697757854
80 80.000000 0.000110691 23.302251401
-21.618026769 -21.616364035 41.031351849
81 81.000000 0.001271648 267.702757536
-21.618039910 -21.616364022 40.622016474
82 82.000000 0.001943523 409.143432763
-21.618051808 -21.616363856 40.130044182
83 83.000000 0.002089133 439.796797555
-21.618072968 -21.616363811 59.343040636
84 84.000000 0.002634760 554.660284803
-21.618104400 -21.616364023 60.067878875
85 85.000000 0.002369065 498.727210926
-21.618147035 -21.616364725 85.188466185
86 86.000000 0.000799557 168.319960767
-21.618169688 -21.616364951 60.087728120
87 87.000000 0.001556181 327.601699012
-21.618191051 -21.616365285 59.620458533
88 88.000000 0.001500868 315.957459040
-21.618206771 -21.616365513 59.495860192
89 89.000000 0.000521386 109.760310787
-21.618210141 -21.616365465 60.615616803
90 90.000000 0.000642020 135.155667286
-21.618194752 -21.616364400 60.373461886
91 91.000000 0.000287061 60.431151866
-21.618191018 -21.616364295 24.119875298
92 92.000000 0.000548709 115.512238254
-21.618190786 -21.616364325 23.668599707
93 93.000000 0.001219521 256.729274925
-21.618195472 -21.616364513 40.134158431
94 94.000000 0.002274151 478.746167486
-21.618202538 -21.616364616 41.108107413
95 95.000000 0.002352777 495.298222687
-21.618207847 -21.616364591 40.475635013
96 96.000000 0.000042770 9.003762756
-21.618210327 -21.616364411 40.231778402
97 97.000000 0.000644745 135.729403123
-21.618213635 -21.616364382 23.213505859
98 98.000000 0.000375875 79.127780711
-21.618227316 -21.616364562 58.810299742
99 99.000000 0.002188839 460.786546096
-21.618248055 -21.616364869 60.821353728
100 100.000000 0.000810643 170.653709364
-21.618263919 -21.616365060 59.688553417
... ... (the phenomenon looks unchanged even upon 2ps)
Here is the input:
&FORCE_EVAL
METHOD QS
&PRINT
&FORCES ON
&END
&END
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
WF_INTERPOLATION ASPC
&END QS
&SCF
SCF_GUESS RESTART
MAX_SCF 500
ADDED_MOS 500
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.1
BETA 1.5
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_MGGA_XC_B97M_V
&END LIBXC
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL NON_LOCAL
&NON_LOCAL
TYPE RVV10
PARAMETERS 6.0 0.01
KERNEL_FILE_NAME
/usr/common/usg/cp2k/6.1/data/rVV10_kernel_table.dat
&END NON_LOCAL
&END vdW_POTENTIAL
&XC_GRID
XC_DERIV NN50_SMOOTH
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.363 15.363 43.902
ALPHA_BETA_GAMMA 90.0 90.0 120.
&END CELL
&COORD
@INCLUDE 'CO.xyz'
&END COORD
&KIND C
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT MD_CO
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MD
ENSEMBLE NVT
STEPS 100000
TIMESTEP 1.0
TEMPERATURE 300.0
&THERMOSTAT
REGION GLOBAL
TYPE CSVR
&CSVR
TIMECON [fs] 1.
&END CSVR
&END THERMOSTAT
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 10
&END EACH
&END TRAJECTORY
&RESTART
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END MOTION
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