[CP2K:1416] NPT simulations
Juerg Hutter
hut... at pci.uzh.ch
Wed Oct 8 13:19:13 UTC 2008
Hi
in order to get a smooth energy-volume curve you should
make use of the REFERENCE CELL concept. This way you
keep the total number of plane waves in the calculation
constant. However, you want also to keep the cutoff
reasonably high during the whole calculation. Therefore
I would suggest to use a higher cutoff (maybe 400 Ry,
but you should check this) and have the reference cell
larger than the expected range of cell sizes during the
simulation.
Do you have experience with NPT simulations using
calssical potentials? If not, I would advice you to
simulate your system first using classical potentials.
This way you can test the barostat settings and you will
get a feeling for the fluctuations you have to expect.
This will also give you an estimate on the time-scale
for converged averages.
regards
Juerg
----------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
On Wed, 8 Oct 2008, tomfrigato wrote:
>
> Hi all,
>
> I did a simulation on 128 H2O box applying both thermostat and
> barostat, so NPT ensamble.
> I am not using the latest cp2k (21 july 2008 version).
>
> I have 2 questions: the first one is about the barostat. Although I
> went through the discussion there was already in this group (under
> "barostat"), and read the reference paper (Martyna et al, JCP 101,
> 4177 (1994)), and used the suggested setup I found in the test file
> cp2k/tests/Fist/H2O-32_NPT.inp
> I see in my restart file run-1.restart at the end of the run that I
> have 2 thermostat, one in the BAROSTAT section and one in the
> THERMOSTAT section, with different coors, masses and velocities, and
> honestly I still do not understand why one has 2 thermostats. My input
> file is at the end of this post.
>
> The second question is about some strange energy behaviour during the
> run. I took the simulations coordinates and velocities from a previous
> NVT simulations, and it looks like the setup I chose (BLYP, DZVP
> basis) results in a more dense liquid. As the box shrinks there are
> some large jumps in the total energy: for example this is a part of
> the run-1.ener file:
>
> 33 16.500 0.577002245
> 317.150009889 -2199.101322770 -2198.365847076
> 82.407300000
> 34 17.000 0.579470429
> 318.506650669 -2199.103374256 -2198.365814097
> 93.484800000
> 35 17.500 0.584554875
> 321.301322756 -2199.107827624 -2198.365870421
> 94.342100000
> 36 18.000 0.591370574
> 325.047580217 -2198.642282517 -2197.894050509
> 101.114600000
> 37 18.500 0.598376710
> 328.898511501 -2198.649038164 -2197.894118726
> 122.682700000
> 38 19.000 0.604204462
> 332.101743054 -2198.654572558 -2197.894131860
> 111.490300000
>
> as you see from step 35 to 36 the energy makes a huge jump.
> I cannot attach the whole output files, but there are other jumps in
> energies, and they always happen at given values of the cell size: if,
> due to fluctuations, the cell size crosses again the value at which I
> had seen an energy jump, the energy goes back to its previous value:
> again from the energy file (see steps 1123-1124 and 1133-1134)
>
> 1221 610.500 0.591046245
> 324.869312116 -2198.746759475 -2197.893072489
> 89.885600000
> 1222 611.000 0.592657632
> 325.755013337 -2198.748370081 -2197.893090644
> 90.672400000
> 1223 611.500 0.593445612
> 326.188127577 -2198.749147687 -2197.893104641
> 90.380400000
> 1224 612.000 0.593277920
> 326.095955187 -2198.455662880 -2197.599816140
> 105.944200000
> 1225 612.500 0.592358652
> 325.590678712 -2198.454680205 -2197.599788503
> 116.352000000
> 1226 613.000 0.591168828
> 324.936690356 -2198.453420020 -2197.599765859
> 116.141900000
> 1227 613.500 0.590088019
> 324.342622042 -2198.452292381 -2197.599771406
> 95.207900000
> 1228 614.000 0.589119184
> 323.810100872 -2198.451302027 -2197.599795642
> 95.125000000
> 1229 614.500 0.588046292
> 323.220384100 -2198.450211148 -2197.599804872
> 95.287500000
> 1230 615.000 0.586837735
> 322.556099316 -2198.448987597 -2197.599789891
> 94.607400000
> 1231 615.500 0.585740577
> 321.953045182 -2198.447906730 -2197.599776478
> 84.758700000
> 1232 616.000 0.584965082
> 321.526793185 -2198.447193178 -2197.599783531
> 84.078000000
> 1233 616.500 0.584434830
> 321.235339807 -2198.446749014 -2197.599799740
> 84.934900000
> 1234 617.000 0.583845770
> 320.911562132 -2198.739006343 -2197.892564477
> 113.249800000
> 1235 617.500 0.582981114
> 320.436302633 -2198.738224089 -2197.892561054
> 124.694600000
> 1236 618.000 0.581865190
> 319.822934015 -2198.737172705 -2197.892552522
> 124.378000000
> 1237 618.500 0.580530383
> 319.089255611 -2198.735891778 -2197.892549785
> 101.654300000
>
> Finally, my input file:
>
> &GLOBAL
> PREFERRED_FFT_LIBRARY FFTSG
> PROJECT run
> RUN_TYPE MD # # MD ## GEO_OPT ## ENERGY ----------
> PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
> STRESS_TENSOR ANALYTICAL
> &DFT
> #UKS
> #CHARGE -1
> BASIS_SET_FILE_NAME /home/cocktail/frigato/tools/data/cp2k/
> GTH_BASIS_SETS
> POTENTIAL_FILE_NAME /home/cocktail/frigato/tools/data/cp2k/
> POTENTIAL
> &MGRID
> CUTOFF 280
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> EXTRAPOLATION PS
> EXTRAPOLATION_ORDER 3
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> MIXING 0.1
> MAX_SCF 200
> EPS_SCF 1.0E-6
> &OT
> MINIMIZER DIIS
> &END OT
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &XC_GRID
> XC_DERIV SPLINE2_SMOOTH
> XC_SMOOTH_RHO NN10
> &END XC_GRID
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> PERIODIC XYZ
> ABC 15.6404 15.6404 15.6404
> UNIT ANGSTROM
> &END CELL
> &COORD
> O 5.0690777924 10.7617066505 6.9842780865
> O 6.6632674135 13.4028906181 14.3663821388
> O 13.0606048650 16.2596326055 17.2529079177
> O 9.8535094108 16.9874163628 13.4060698795
> O 4.3158371962 14.3480431308 4.8332685572
> O 2.8829801460 13.2512395390 9.7337791051
> O 14.5126869096 17.8407022987 8.7488705410
> O 12.8821690135 13.3200872468 2.2368493548
> O 11.9423768892 1.7954282633 4.8433506817
> O 7.4949024969 17.0825867083 4.0557252122
> O 13.3039677456 14.2904933244 13.5401773352
> O 9.5601769959 6.3256441702 5.5613662781
> O 8.2084422415 9.1412385973 5.8782616117
> O 9.9011943423 10.8576262887 7.0377195711
> O 6.4728649627 9.2831553535 3.3533770389
> O 6.7343524385 3.4279558791 5.6954782777
> O 12.7409535892 10.3730460422 13.2254554721
> O -0.4800696680 14.2457146076 4.2278673414
> O 5.8136695984 9.4109476867 9.3433537260
> O 6.3969214937 12.8252363109 5.8271264396
> O 7.2313702050 11.8135017452 10.1218920349
> O 4.7139313982 15.0376434536 9.2214597784
> O 10.6021550149 9.8737149601 3.5131596295
> O 0.3382092079 7.9727144486 13.2733944065
> O 8.5253441357 16.6317803956 9.8006760972
> O 11.2210080416 16.3914510070 9.5897465499
> O 1.4358882591 16.4966251666 12.9170987698
> O 6.0652315916 7.7438591033 13.1836350909
> O 2.5597578973 6.6551598623 12.5742667955
> O 1.2860404843 5.5263933091 1.1299760644
> O 1.3933913303 4.5550282657 9.2714768567
> O 1.5902674866 16.5924459760 6.7015594793
> O 13.1159458907 10.7688067716 3.2855634813
> O 13.0889908347 6.3512556663 18.4522685453
> O 2.0464308337 1.6907217189 2.0129429100
> O 11.2935943536 4.6255278453 10.6821726498
> O -1.8432194814 2.6299364315 3.2885038108
> O 13.3369191444 7.6866000496 13.4138852363
> O 4.7685382008 3.5119874150 11.7585219019
> O 5.5929165058 6.8959573979 2.4897720618
> O 6.1268429404 16.6219893583 11.1171549523
> O -0.9715543907 15.5849194282 15.3863626873
> O 9.3051988584 11.7999184526 15.8570649035
> O 0.9266612927 8.0143063412 4.9677279750
> O 4.6925948734 7.2689938899 15.4883712206
> O 7.3470597478 4.6775970296 0.3528372523
> O 2.1030938217 10.9152916936 2.9411362036
> O 1.7106479127 3.6288881153 6.7470461198
> O 13.6642783284 11.0910726270 5.9786873176
> O 14.1133073800 13.6376064048 6.6508934235
> O 11.9251912556 7.8114835770 4.9976409797
> O 6.8934791238 13.8331167031 8.5709719470
> O 3.7565036319 7.2800351687 4.5701552368
> O 9.5561469848 13.0315662798 11.5952366290
> O 9.3815514709 3.7446681797 12.2938629551
> O 4.1450610127 16.1707138519 6.8774971754
> O 12.2200233878 16.3395614341 12.1898803142
> O 9.8850043554 15.3723228327 5.3654631005
> O 1.8962349067 13.0112468601 4.7651776930
> O 1.4966314319 11.1049149750 14.9038568170
> O 4.9395689688 3.5430372083 15.9317447528
> O 10.1451342302 13.6217418324 3.3203640086
> O 6.7176138298 5.0904237053 12.9142944101
> O 12.2155367746 7.0618347220 11.0830853751
> O 10.7385678892 5.3546474275 2.1701248532
> O -0.2570435566 15.4422430806 8.5571758042
> O 0.7777074786 17.6127078282 15.3476175524
> O 8.5021347143 9.5627831575 1.5363260640
> O 11.7969584904 12.7329247930 15.3567814247
> O 12.4088479197 11.9731845592 10.5775854551
> O 3.0969301778 5.1006166559 14.7286855874
> O 3.9365527588 2.8269803977 5.5928603520
> O 12.2745575764 10.4136225605 8.2797758899
> O 11.8384919653 4.5628197155 15.3890662560
> O 7.5028936423 7.8489745935 8.1771122017
> O 2.9666855436 7.0450356035 8.7761175192
> O -0.4150560576 4.6921826268 12.6552239261
> O 9.4496968273 13.4893386050 7.2993116028
> O 0.8597461402 13.5791148568 15.9795830160
> O 9.3257987338 14.5614266585 0.9886714450
> O -2.4832751675 6.5684580526 7.1500426853
> O 13.9176393964 8.4175312014 9.1429970621
> O -0.0962961157 9.4688625511 2.7217494376
> O 3.2097305948 11.9877943991 12.0599997162
> O 0.8498245983 14.5818361760 10.9374155723
> O 4.4961681622 2.4793341668 2.6708597027
> O 3.3855670574 14.6108529100 16.1049942095
> O 4.9132689980 7.3432808486 10.4838689904
> O 9.7572034423 2.7729878380 3.1062266310
> O 7.9069115617 14.9087018827 12.4585911958
> O 10.4845463176 4.8767122960 7.8476123466
> O 4.9158441438 6.3100616879 6.7586799712
> O 8.6093145568 7.0714731086 0.7794353319
> O -0.4489879940 6.0220457434 10.4390666348
> O 0.5049163616 10.0895038652 6.7229522969
> O 0.4975953302 8.0673546156 15.9709331025
> O 14.8067896722 12.4803182292 11.8341721460
> O 5.6156440279 17.4176303281 14.2010566622
> O 0.4083296370 16.7283849422 4.1183215172
> O 2.4699178009 11.8219244367 7.3185783327
> O 7.5075890917 5.2370139192 3.7594416047
> O 5.9387778856 4.9065253842 9.3050544676
> O 4.0710769132 9.9158341328 4.6300589300
> O 14.6793348119 4.4882897539 15.2292070865
> O 1.1232387681 10.3429379735 11.9110146892
> O 13.6810816088 3.0193831798 11.1365855340
> O 6.8636747135 15.9964456081 15.9744821101
> O 4.0831561973 12.2503012273 1.3335656263
> O 5.9460481356 11.4950437794 12.4927356006
> O 13.1246347507 7.9581875522 16.3254675231
> O 9.4405881988 10.6423492664 9.5525965412
> O 8.7858477599 8.4063185791 12.5606510060
> O 11.8910045777 2.6161818468 7.5525983062
> O 5.8606425568 15.4401196587 2.9068632550
> O -0.2217635447 5.6376337210 6.0228564144
> O 11.9441753777 13.9926242648 8.1962068513
> O -0.2949414271 4.8424224163 3.2290833978
> O 6.8229162462 12.9566332915 1.6791817886
> O 8.0560628748 3.2580760420 8.0731810324
> O 10.3123060431 17.0719806844 16.2233506657
> O 9.8875399229 6.3122085409 14.2337185454
> O 9.7703233972 10.9409484771 13.2129021307
> O 8.2080751767 12.0413221865 3.9749397633
> O 0.8748987915 9.0706634275 9.4369421231
> O 9.7608349953 8.0112227526 9.9772807880
> O 3.7242155574 14.6974927549 13.2272913945
> O 1.9926888232 3.5074552547 11.9259620015
> O 4.1829009711 10.2077465975 14.9018031455
> H 5.2890938903 10.3187119780 7.8347641476
> H 4.8513288566 10.0916097262 6.2767400671
> H 6.9275198502 13.1475903945 15.3033612241
> H 6.0192007408 14.0959800637 14.5713745152
> H 13.1129749326 15.3686603648 17.6691381784
> H 13.7054340615 16.1299022439 16.4276662704
> H 9.9707814649 17.0174376849 14.3511516420
> H 9.2311503646 16.2722002004 13.3388368236
> H 3.3580618500 13.9382952946 4.7221758954
> H 4.2698117758 14.9060960659 5.6242756466
> H 2.0993239642 13.7568313744 10.2200155446
> H 2.5432752625 12.7215723938 8.8988159750
> H 14.1892257567 18.2828904605 9.5668419531
> H 13.7545118562 17.8331657259 8.0936158027
> H 12.9147236128 13.0655739620 1.2852037246
> H 11.9615460786 13.2782096678 2.6160067097
> H 11.3083480664 2.2769123881 4.2469976051
> H 11.4312984045 0.9449673935 4.9716409134
> H 7.1967747484 17.7278248277 4.7725249735
> H 8.0541000648 17.7147403204 3.4772431068
> H 12.8130310641 14.9261794659 12.9014643520
> H 12.6374188891 13.8949498702 14.1849239236
> H 9.6493509817 5.6957183360 6.3297349807
> H 10.3813284930 6.8968760972 5.4992585581
> H 8.8943376711 9.9001374866 6.1527883219
> H 8.8115982282 8.4210419169 5.6044372405
> H 9.7078079719 11.7995015270 6.8996463602
> H 9.6699113214 10.7719220204 8.0170215770
> H 6.9264078678 9.3582919463 4.2227757991
> H 6.2655585130 8.3624267957 3.0191902655
> H 7.1095096065 3.3692319057 6.6223144802
> H 5.7339436739 3.5684667877 5.6853559279
> H 13.0156648028 10.5990966838 12.2682211906
> H 12.8185645266 9.3666913713 13.2180109796
> H -0.8896362498 14.0345412313 5.1070943877
> H -1.1990149636 13.9974635866 3.5690953624
> H 6.1497613073 10.3270631601 9.6276668849
> H 6.6852317148 8.9691613929 8.9485884369
> H 6.1228319184 11.9089832593 6.1688539978
> H 5.5758286333 13.1242311441 5.3007181894
> H 7.0189228568 12.6526786347 9.5049072965
> H 6.7288533615 11.8311940343 10.9662575298
> H 4.5283851553 15.5863300529 8.4145889685
> H 3.9498826610 14.2813098955 9.2765298104
> H 11.4347728891 10.4241264607 3.4236968401
> H 9.9806715462 10.3765950805 4.0206174508
> H 1.0649923736 7.3561760320 12.8815379261
> H 0.5092650463 8.8766494931 12.8429080746
> H 8.5497957835 17.3567361641 9.1387607101
> H 7.5533345868 16.6607700521 10.1782384566
> H 10.2343717962 16.2012252206 9.7273764265
> H 11.5256984259 15.5374278463 9.0522629419
> H 0.7272453859 16.0962957062 12.3821739599
> H 1.7233990496 17.3476618725 12.3872478468
> H 5.5847529905 7.8177207929 14.0185514923
> H 5.4041106549 8.0192436753 12.4600770731
> H 3.0339942563 6.6928825342 11.6907316349
> H 2.7361772801 5.9034098751 13.2436932884
> H 1.1138018452 6.4576976124 1.2654621955
> H 1.0200364710 5.0674245283 1.9882074698
> H 1.5690256328 3.9021134572 8.5163395406
> H 1.8231007347 5.4275848422 9.0228470199
> H 0.9475216888 16.3380966845 7.4204646605
> H 1.0566102267 16.5219788917 5.8400418313
> H 13.2495967204 11.7828936780 2.9486063893
> H 13.2679495253 10.9351507553 4.2893329537
> H 12.2119501222 5.8546881491 18.2735120759
> H 13.2224763754 7.0324420832 17.6741828036
> H 1.5018428218 1.9628673414 1.2340315379
> H 1.4092322920 1.3954284531 2.7431943046
> H 10.6954963499 4.2407768885 11.4513261115
> H 12.2164166058 4.1981847019 10.7516011968
> H -1.9507549468 1.7691062171 2.7045305590
> H -2.3059563594 2.3389163169 4.1133649718
> H 12.8681275162 7.3081616439 12.5744379329
> H 14.2750904007 7.8894377601 13.2154028753
> H 5.4434281830 4.1464479944 12.2166349234
> H 5.3303831428 2.6470000389 11.8039133295
> H 6.2501272456 6.3805581614 3.0221801046
> H 4.7708272946 6.8854452276 3.0181226373
> H 5.4125565970 16.0235096902 10.6874983444
> H 6.6665861949 15.9392252626 11.6727591197
> H -0.2133831181 16.1940034663 15.1990398126
> H -1.4638486449 15.3157296896 14.4997676937
> H 8.9821935298 11.2202326552 16.5654150541
> H 9.2960348021 11.3492976836 14.9812493444
> H 0.4254768412 8.4012109999 4.1927204178
> H 0.3175896944 7.3164075872 5.4262075158
> H 5.2947738035 7.0484800344 16.2858681483
> H 4.3668675149 8.1887922641 15.5287349531
> H 6.4650532450 4.2435937084 0.3401559493
> H 7.8757228701 4.0571912261 0.8560363095
> H 2.8592709676 10.5663730339 3.4822351475
> H 1.4144224070 10.2355678739 2.8702006073
> H 1.0392232259 4.3556677304 6.5404899316
> H 1.3713747410 2.7469923435 6.9335908310
> H 13.1201161643 10.9507003744 6.8130987722
> H 14.6320656914 10.8453283532 6.2069322399
> H 13.2175783879 13.9017516471 7.0106337023
> H 14.0550994975 12.6343644316 6.5605493651
> H 12.4003031000 7.3509605028 4.2289951655
> H 11.4559756627 8.5793919848 4.5887654864
> H 6.1779908418 14.4686321016 8.9439930626
> H 6.5977799711 13.5354021047 7.6497207751
> H 2.8208168834 7.1559483413 4.7992951288
> H 4.3347463154 6.7438605655 5.2516103818
> H 9.6100818050 12.2395986671 12.1714112135
> H 8.9882530226 12.7898853370 10.8810537602
> H 9.4732036360 2.7816709229 12.5822514599
> H 8.3848704414 3.8540491582 12.3614807619
> H 3.1686953033 16.2099367275 7.0289194629
> H 4.2733286836 17.0326068639 6.3355962859
> H 11.3619273412 16.4435674806 12.7252691213
> H 11.8223243588 16.3270278046 11.2769259594
> H 9.0499009796 15.8096504697 5.0608512231
> H 10.1048377984 14.6691334219 4.5275870792
> H 0.9964604665 13.4530036951 4.6594852992
> H 1.8631256300 12.1378842095 4.1747132767
> H 2.4535730601 10.8448337788 14.8878613017
> H 1.2075094457 10.9620184373 13.9973452383
> H 4.1887754765 4.1565856606 15.5552682280
> H 4.7212386845 3.2096974191 16.8958861209
> H 9.4158985368 12.9977554187 3.6730907790
> H 9.8456536416 13.9602709176 2.4397953467
> H 6.8773264176 4.8393628002 13.9019244071
> H 6.5385197034 6.0879100197 12.8939192949
> H 11.9631969999 6.1060658768 10.9138479622
> H 12.7853282290 7.3007322141 10.3616517985
> H 11.0550002201 5.1432488402 1.2624475116
> H 10.2013789471 6.1222550599 2.0669701083
> H -0.7064263756 16.3519415468 8.7949639977
> H -0.7938449655 14.8450034464 7.9480830081
> H 1.1168389002 17.3610005646 14.4303890443
> H 0.1768110922 18.4178488016 15.3034053100
> H 7.7596061738 9.6265022987 2.1603482027
> H 9.3639966742 9.5928562446 2.1216732126
> H 12.1573151212 11.9436392755 14.8574901794
> H 10.8722163758 12.4732129332 15.6552162620
> H 12.3371042522 11.2783176846 9.8693850030
> H 11.5247965591 12.2644552174 10.8519774802
> H 3.5179146972 5.9459273191 15.0244140083
> H 2.3092532644 5.0023551327 15.3157147094
> H 3.1407304375 3.2079542065 5.9180311957
> H 3.9683325455 2.7979800959 4.5768942746
> H 12.8123089565 9.5915702974 8.5402899833
> H 11.3404052080 10.2561050123 7.9110645915
> H 12.8699212545 4.5408230320 15.3903332201
> H 11.5908715910 5.1668280952 14.6737143306
> H 8.3793681897 7.7543102941 8.6515064475
> H 7.7625208431 8.3688788095 7.3669998880
> H 3.6708084672 7.1097441981 9.5117725635
> H 2.1886158222 7.6756814950 8.8086305563
> H -0.5893486448 5.3426285209 11.9290866591
> H 0.5185250042 4.2657520457 12.5098341819
> H 8.6439415838 13.5767171917 7.8658584790
> H 9.4469970543 14.2166638736 6.5157519650
> H 0.9341006791 12.6003900742 15.5970453643
> H 0.0565748034 14.0475388138 15.5811132060
> H 8.5483710199 15.1353082445 0.8321799268
> H 9.1727017194 13.6615271900 0.5692656076
> H -3.3055739003 6.0690926206 7.3187232444
> H -2.7085353689 7.2672951380 6.5198202246
> H 13.9910971062 7.7975659295 8.3588501501
> H 14.8006059423 8.8781401052 9.3537358282
> H -0.9689020790 9.9453013527 2.7987912999
> H -0.2742981544 8.6304312570 2.1969181168
> H 3.2319711771 12.8551747354 12.6336905102
> H 3.1104596877 12.4884926231 11.1695731502
> H 0.2915285447 13.8743148181 11.3295046250
> H 0.3541950057 14.8804272554 10.1233888020
> H 4.9644177454 1.6005863339 2.8888932460
> H 3.5663903335 2.1163316341 2.4542089633
> H 2.4007850122 14.3411050895 15.9196395372
> H 3.2611499013 15.3824777381 16.7165354159
> H 5.3262002490 8.1980713717 10.1778157956
> H 5.6130834041 6.6656951074 10.2765366145
> H 9.8659722334 3.7450136349 2.9427260490
> H 9.9706481511 2.2788591446 2.2392912441
> H 7.6975583880 14.5493409044 13.3351509585
> H 8.7002821221 14.3687064230 12.1236692372
> H 10.5938285157 5.1817198842 8.7701918691
> H 11.0051938218 3.9782874771 7.7829323781
> H 5.7458716967 6.8069464439 6.9583452792
> H 4.2836954214 6.7416267635 7.4574282529
> H 7.8561709248 6.4238443694 0.9271822740
> H 8.4676230229 8.0478361859 1.0230873087
> H 0.1322041337 5.3255012987 9.9377597828
> H -0.0536750415 6.8838579337 10.2584924186
> H 0.6285825395 9.3376072502 6.0393176353
> H 1.3063194153 10.7573363598 6.7131464035
> H 0.5079224239 8.1067129150 14.9254641531
> H 0.4385395405 9.0339426754 16.2401754278
> H 14.4016139143 13.0473356387 12.5952628345
> H 13.9778481993 12.2714330763 11.2688781806
> H 5.0695220630 17.0471529496 13.4927065488
> H 5.1956733531 18.1176915177 14.7288127444
> H -0.3045136453 17.4160202959 3.9704896226
> H 0.0810361121 15.7846930084 3.9822036104
> H 2.4001434750 12.3774935721 6.4925525162
> H 3.4571927518 11.4570407605 7.3131651063
> H 8.2076386960 5.7912805351 4.1457406943
> H 7.1078177836 4.7726245234 4.5890433116
> H 5.4643886828 4.4570082052 10.0675902435
> H 5.3689884029 4.8548343939 8.5076245250
> H 3.9749367712 8.9160905906 4.6220551964
> H 4.7662750448 10.1083563178 3.9545680432
> H 15.0987769177 5.2083423154 15.7986867157
> H 14.7857597333 4.6512068284 14.2182754870
> H 1.9453395306 10.8732318633 11.9493002798
> H 0.4863025307 11.0828043629 11.9379564998
> H 14.0995911465 3.5023374998 11.9400211659
> H 13.2491067132 2.2399663990 11.5893199806
> H 6.3086311248 16.0901261325 16.8221964033
> H 6.4720406719 16.6413818662 15.3084493999
> H 3.2189254769 11.8457256115 1.5884781696
> H 3.8432497410 13.2607784154 1.1481257959
> H 6.2126522808 12.2648159405 13.0467633174
> H 4.9562510427 11.7633961355 12.3631367536
> H 12.8264007029 7.4049586188 15.5618536963
> H 13.9909654860 8.3739646368 16.0667909345
> H 9.5223188485 9.7234105401 9.7872040227
> H 8.4948812165 10.9427067500 9.8339389509
> H 9.2890617993 7.8742960708 13.2514004593
> H 7.8523906908 8.2377519386 12.8493849723
> H 11.6707151972 2.3061727032 6.6141133036
> H 11.4340858922 1.9150138177 8.1179140207
> H 5.2709887130 15.1057508843 3.6115454361
> H 6.5542907832 16.0083301245 3.4111988252
> H -0.2419521799 5.4518104910 5.0419748950
> H -1.0767692282 5.6403429194 6.5484180298
> H 12.3116509494 13.4374404711 8.9426097593
> H 11.0642647043 13.5803984243 7.9040917283
> H -0.7372978405 3.8799859289 3.2068929175
> H -0.9895690484 5.3944837906 2.7883826552
> H 5.9910560117 12.3659573373 1.8024449622
> H 6.5843190816 13.7942971308 2.1749554130
> H 7.4018061138 3.6067805313 8.7329932373
> H 8.6710240114 3.9786938171 7.9529103275
> H 11.3293511658 17.2650708920 16.3031114386
> H 10.2197568553 16.0718641649 16.4688553049
> H 9.3690875112 6.6005687786 15.0996610405
> H 9.5854859653 5.4405467807 13.9318358204
> H 9.3155954976 9.9376058329 12.9831435848
> H 10.7946223853 10.8163955754 13.2252472964
> H 7.5302361292 12.2354462632 4.7160561463
> H 7.7286895775 12.1405323140 3.1299925146
> H 0.9605719509 9.6650014088 10.2996273010
> H 0.8553536170 9.5680521015 8.6008377222
> H 9.4075019466 7.9954847139 10.9188566285
> H 10.6858106098 7.6610357466 10.2095819391
> H 3.7180907031 14.7623166967 14.2080045358
> H 2.8769976568 15.1659715578 12.9206580089
> H 3.0147440716 3.6591713025 11.9927580957
> H 1.9556445468 3.6872642782 10.9349828681
> H 4.8608894221 10.5136661461 14.2170288038
> H 4.2792403374 10.8827875195 15.6626595209
> &END COORD
> &VELOCITY
> 0.0002055451 -0.0001312365 -0.0000762666
> -0.0001699812 -0.0001662536 0.0002657470
> -0.0000591348 0.0000816400 0.0001134373
> -0.0000816435 0.0000354325 0.0001335896
> 0.0000704989 0.0002669718 0.0001581206
> 0.0003849903 0.0001081893 0.0001580977
> -0.0003683426 0.0002587743 0.0001952683
> -0.0002243714 -0.0000099910 0.0000334066
> 0.0003019998 0.0002685236 0.0002151898
> -0.0001793146 0.0000128019 0.0001349910
> 0.0001052471 0.0001139600 -0.0002570608
> -0.0001590548 0.0001324809 -0.0001708898
> 0.0001574259 0.0000169597 -0.0000586405
> 0.0000991539 -0.0004169722 -0.0001263146
> 0.0001684210 0.0001341631 -0.0003237620
> 0.0000864524 0.0000860641 0.0001086168
> -0.0000348304 -0.0001682148 0.0000090754
> -0.0001707000 0.0000862525 0.0001861162
> -0.0001061376 0.0002288535 -0.0001799979
> 0.0000998242 0.0000937597 0.0000437830
> -0.0000901640 0.0000827417 0.0000860031
> -0.0000185580 -0.0000207790 -0.0000186822
> -0.0001275722 -0.0002527829 -0.0001689728
> -0.0001603538 -0.0002217052 0.0000985264
> 0.0001920761 -0.0002464952 0.0000842699
> 0.0000169344 0.0000276361 -0.0001637003
> 0.0001485470 0.0001783976 -0.0000146232
> 0.0003546656 -0.0002487001 0.0000098711
> 0.0000541959 -0.0000551250 -0.0001221045
> 0.0000788068 0.0001823255 0.0003131108
> 0.0002669092 0.0000854530 -0.0000092240
> 0.0000689620 -0.0002044207 -0.0002367657
> -0.0002385919 0.0004118043 0.0001426990
> 0.0001286279 0.0001016145 0.0000577173
> 0.0002200265 0.0001856251 0.0002052764
> -0.0000695483 -0.0001659668 0.0000538002
> 0.0000162046 -0.0000869632 -0.0000608596
> -0.0003330779 0.0001855426 0.0000482241
> -0.0000203773 0.0000396995 -0.0000143846
> -0.0001779233 -0.0002326458 -0.0001057580
> 0.0000083084 -0.0003056768 -0.0000448833
> 0.0000891458 -0.0001780530 -0.0001987958
> 0.0002338201 -0.0001649374 -0.0001499091
> 0.0001199380 0.0000398240 -0.0000477169
> 0.0002073195 -0.0000866848 -0.0002564417
> -0.0002307597 0.0000459189 0.0001380035
> -0.0000253869 0.0001633676 -0.0000548668
> -0.0001647784 -0.0001535757 -0.0000696436
> -0.0001597259 0.0001664315 0.0000996070
> -0.0001798037 0.0001130014 0.0001939248
> -0.0000745484 -0.0000612513 0.0001402978
> 0.0000397485 -0.0002463058 0.0004101467
> 0.0002486461 -0.0001323021 -0.0001049811
> 0.0000075289 0.0002551717 0.0000445666
> 0.0001858268 -0.0001522219 -0.0001274400
> 0.0000125398 0.0001410633 0.0000057823
> 0.0001858970 0.0000202830 -0.0000223255
> 0.0001780114 0.0001518466 -0.0002224625
> -0.0000299248 0.0004879358 -0.0000084651
> 0.0000453014 -0.0000797518 -0.0003017118
> -0.0001393051 0.0000464753 0.0003475095
> 0.0001208612 0.0000783063 -0.0000535381
> 0.0000829016 -0.0002244840 0.0001383376
> -0.0002669363 0.0000271462 0.0000440926
> -0.0001021489 0.0002391293 0.0000484092
> -0.0000250470 0.0001074732 -0.0001384933
> -0.0000791494 0.0001817888 0.0001602856
> -0.0000093500 -0.0000460365 -0.0004577629
> -0.0002076787 -0.0001539564 -0.0000531171
> 0.0001541897 0.0001942303 -0.0000227918
> -0.0002419997 0.0001244671 -0.0001557485
> 0.0000065701 -0.0000415786 -0.0003635469
> 0.0000517975 0.0000627826 0.0001083001
> -0.0002928084 -0.0001086766 0.0000305625
> -0.0000551185 -0.0002549547 -0.0000771901
> 0.0001628588 0.0000117901 0.0000159604
> -0.0000160339 0.0004461317 0.0000122934
> -0.0000027487 0.0000099995 -0.0000084570
> 0.0000593117 -0.0001570333 0.0003645535
> -0.0002253753 0.0001213791 -0.0000867705
> -0.0000121775 0.0002434736 -0.0000818311
> 0.0001092737 -0.0001098022 -0.0000887126
> -0.0000404964 0.0003092158 0.0002812839
> -0.0000250988 0.0000855909 -0.0000151658
> -0.0000115586 0.0002837423 0.0004829841
> 0.0001952810 -0.0000597516 -0.0001199568
> -0.0001244647 -0.0000628980 -0.0001673764
> -0.0003331710 -0.0000123187 0.0001209093
> 0.0001107326 0.0000186343 0.0001582957
> 0.0001583982 0.0002286148 -0.0000663937
> 0.0001866722 -0.0001138477 0.0002424396
> 0.0002262840 -0.0002036194 0.0002333525
> 0.0000433565 -0.0000261225 -0.0000576552
> -0.0002671117 0.0001196787 -0.0002379520
> -0.0002280682 0.0000239425 0.0000683466
> -0.0001902535 -0.0002611687 -0.0001895092
> -0.0001522624 -0.0001659516 0.0001448112
> -0.0001176890 0.0000861191 -0.0000875501
> -0.0001544414 0.0002024923 -0.0000347340
> -0.0000481176 -0.0000074459 0.0003409399
> -0.0001670037 -0.0000659904 0.0000366386
> 0.0002347068 0.0000546391 -0.0002598982
> -0.0003261520 0.0000720853 -0.0002481111
> 0.0000633082 -0.0000687908 0.0002699939
> 0.0001395150 0.0000786128 0.0000889226
> 0.0000827741 0.0002332898 0.0002780021
> -0.0003648032 0.0001301935 -0.0000768350
> -0.0003729499 -0.0002129795 0.0000675463
> -0.0002212955 0.0002180184 -0.0001014085
> 0.0000126039 -0.0002075666 0.0001028485
> -0.0001653002 -0.0000304832 0.0001081288
> -0.0002273725 0.0002066653 -0.0000241863
> -0.0000893206 -0.0001438070 -0.0001308276
> -0.0001752282 -0.0000193290 0.0001055766
> 0.0000120008 -0.0000568337 -0.0000477665
> -0.0001163536 -0.0002060099 0.0003784423
> -0.0000654918 -0.0000202993 0.0001789395
> 0.0003939584 -0.0002046682 -0.0000548060
> -0.0000899317 -0.0000540102 -0.0000817679
> 0.0000734369 0.0002885302 -0.0003086108
> -0.0004579494 -0.0001940779 -0.0002366706
> -0.0000459820 -0.0003382300 0.0001574716
> -0.0000819764 -0.0000781898 -0.0002495893
> 0.0000080208 0.0002162664 -0.0000981170
> -0.0001018763 -0.0001996849 0.0003514268
> -0.0002755223 0.0002769187 -0.0000589147
> 0.0001550665 0.0001835689 0.0000943387
> 0.0001287362 -0.0000378586 0.0000193254
> -0.0004960919 -0.0008224473 -0.0010172648
> 0.0000514708 -0.0001356397 0.0006581442
> -0.0006096967 0.0009567113 -0.0000082319
> -0.0003253578 0.0002508363 -0.0013347164
> -0.0000717596 0.0006897367 0.0004002423
> 0.0002107755 0.0002219048 0.0007030298
> -0.0001778188 -0.0002651893 -0.0001423388
> -0.0009968049 0.0010861314 0.0007790014
> 0.0013619893 -0.0006199336 -0.0002835216
> 0.0004231769 0.0010590006 0.0003726765
> 0.0001371983 0.0004067967 -0.0004791459
> -0.0003185191 -0.0000054561 0.0011840532
> -0.0002232200 -0.0005018454 0.0004838929
> 0.0009897615 -0.0006462689 0.0016729438
> 0.0000315173 0.0008078840 0.0010884956
> -0.0002160715 -0.0006176286 0.0002091080
> 0.0002298426 0.0012498677 0.0007113018
> -0.0015446344 -0.0013820392 0.0012817293
> -0.0004113236 -0.0003084794 0.0006385125
> -0.0003652323 -0.0004555271 -0.0010650338
> -0.0000900959 0.0006379685 -0.0002711658
> 0.0004351947 -0.0009375904 -0.0006616079
> -0.0003877651 -0.0004553989 0.0009767389
> 0.0005945097 -0.0006466435 0.0012819399
> -0.0006806661 -0.0000526906 -0.0001002253
> -0.0004267847 0.0003251497 -0.0012872092
> 0.0000836590 -0.0011769375 0.0007568450
> -0.0004050573 -0.0005528705 -0.0007130365
> -0.0000106588 0.0002529016 -0.0004300253
> 0.0006160954 0.0003255278 -0.0005390479
> 0.0002516514 0.0007711163 0.0012573292
> 0.0004837722 -0.0001472105 -0.0007515279
> -0.0000055201 0.0006415633 -0.0000292804
> -0.0000818815 0.0006937832 -0.0006495641
> 0.0014099990 0.0002050669 -0.0003110853
> -0.0009129794 0.0003153024 0.0012083042
> 0.0013733592 -0.0001827899 0.0000729483
> 0.0005967205 0.0008173762 0.0004988469
> 0.0006311629 -0.0015547335 -0.0002125298
> -0.0002909097 0.0014330637 -0.0005185793
> -0.0008553410 -0.0003892733 -0.0007655879
> 0.0001219185 -0.0001725484 -0.0009013593
> -0.0005170048 0.0004076118 -0.0017249854
> -0.0000621855 -0.0005972839 0.0009534679
> -0.0001718624 0.0009381184 -0.0003120564
> -0.0000253949 0.0012906499 -0.0003678807
> 0.0003078496 0.0001194128 -0.0008449525
> -0.0014009220 0.0005151531 0.0004827760
> 0.0002947032 0.0006534579 0.0000387173
> 0.0015170644 -0.0005111302 0.0006815210
> 0.0004451123 -0.0002280358 0.0002870161
> 0.0000156614 -0.0016226099 0.0005162291
> 0.0003486993 0.0010897142 0.0003545827
> 0.0007158322 0.0009158217 0.0006043818
> -0.0004777081 0.0000399685 0.0004733935
> -0.0004474405 -0.0006716772 0.0005630131
> -0.0003315717 -0.0006379119 -0.0006334992
> -0.0004318676 -0.0006414814 0.0003716689
> 0.0005907702 0.0021786270 0.0000751060
> 0.0011665950 0.0006250434 0.0000969388
> -0.0006692216 -0.0011714572 -0.0000760363
> -0.0013192487 0.0005248452 -0.0005827027
> 0.0011508900 -0.0000527798 -0.0002132886
> 0.0003611618 -0.0004331734 0.0002676528
> 0.0004724119 0.0011966656 -0.0023964940
> 0.0000196595 0.0002528591 0.0005506441
> 0.0006532129 0.0000155223 0.0005726807
> -0.0005264821 0.0001150132 -0.0008372166
> 0.0000094526 0.0001407265 0.0001418207
> 0.0001361791 0.0008002894 -0.0005282136
> -0.0014764816 -0.0004615967 -0.0002209571
> -0.0006434904 -0.0000521275 0.0017265998
> 0.0000500816 -0.0004913045 -0.0005513393
> -0.0007935562 -0.0003269852 0.0013880430
> 0.0007990698 -0.0001823852 -0.0006976463
> -0.0009186007 0.0000646765 0.0001098918
> 0.0009846622 -0.0012490064 -0.0003811487
> -0.0014292624 -0.0019995403 -0.0004979719
> 0.0002012027 0.0001366497 -0.0012234594
> 0.0005641377 0.0002800860 0.0006435557
> -0.0001708871 0.0003226456 0.0001223330
> 0.0000538781 -0.0001711458 0.0000571243
> -0.0004099732 -0.0006259096 -0.0001499020
> -0.0000147603 0.0003085285 -0.0000384224
> -0.0001651109 0.0008731693 0.0009364734
> 0.0001448539 -0.0005939669 0.0002729707
> -0.0006862971 -0.0009311372 -0.0001114772
> -0.0006454549 -0.0000275676 0.0001808745
> 0.0006961787 -0.0017284151 -0.0002931065
> 0.0011017400 -0.0002034724 -0.0003122571
> -0.0008557473 -0.0004640723 -0.0000366010
> -0.0004528467 0.0009460841 0.0001229758
> -0.0005155935 -0.0011542756 0.0002131799
> -0.0006028874 0.0006130324 -0.0003518610
> 0.0008416682 -0.0005853773 -0.0000242510
> -0.0004640359 0.0003275947 -0.0004187679
> 0.0002842742 0.0007950779 -0.0001780695
> 0.0004042864 -0.0003070262 0.0005258005
> -0.0006748804 0.0007465033 -0.0002578381
> -0.0001272228 0.0003658282 -0.0008922066
> -0.0011057581 0.0014447669 0.0007661981
> 0.0007737227 0.0005016099 -0.0001536365
> 0.0008425884 0.0006535693 0.0003028676
> -0.0003814078 -0.0000121551 -0.0005087832
> -0.0009276904 -0.0008352338 0.0005122267
> -0.0003362712 -0.0006027377 0.0004357184
> -0.0006847008 -0.0002346786 -0.0000602575
> -0.0001378048 -0.0006377368 0.0004632460
> -0.0007332491 -0.0008911496 0.0006596419
> 0.0002581459 -0.0003735817 0.0008200680
> -0.0010466196 0.0001061386 0.0018586611
> -0.0007657996 0.0005747113 -0.0007748488
> -0.0000497882 -0.0005254148 -0.0008189285
> -0.0012176465 0.0004810240 0.0000588375
> 0.0017889074 0.0013376735 0.0014965781
> -0.0004887084 0.0010021420 -0.0003159509
> -0.0000893927 -0.0004995450 0.0009633522
> 0.0001082656 -0.0002562755 -0.0008804218
> 0.0009387227 0.0000956275 -0.0004140465
> 0.0012658492 -0.0011103889 0.0001596741
> -0.0009029315 -0.0007903746 0.0003316239
> 0.0007848545 -0.0013023175 0.0002683516
> -0.0007810389 -0.0000553367 0.0018315631
> 0.0004612838 0.0002516687 -0.0003515638
> 0.0004416098 -0.0001915830 -0.0002086950
> 0.0010099435 -0.0004065411 -0.0008625284
> -0.0004977605 -0.0007530001 0.0004430548
> -0.0000605887 -0.0000579838 0.0000104152
> -0.0005278801 0.0004560238 -0.0005828962
> -0.0005207359 -0.0000803060 -0.0014277202
> -0.0002353252 0.0011505854 0.0007695226
> 0.0003457734 -0.0015260792 -0.0014947486
> -0.0001165353 -0.0003847840 -0.0008737732
> -0.0004049456 -0.0009982942 0.0004194021
> 0.0001009700 -0.0000106885 -0.0004164881
> 0.0005324927 0.0005282795 -0.0001020919
> -0.0002215663 -0.0004878864 -0.0006332908
> -0.0000434753 -0.0000062768 -0.0000719293
> 0.0009698718 0.0010922559 -0.0000383615
> -0.0001059693 0.0000086711 -0.0004469455
> -0.0001354917 -0.0001340281 0.0014262144
> -0.0003279344 0.0002528378 -0.0000826232
> 0.0007051987 -0.0000491996 -0.0009075551
> 0.0006900022 0.0004589546 0.0003165470
> 0.0007892713 -0.0004146036 -0.0003970696
> -0.0012062020 0.0010343589 0.0001156909
> 0.0005469241 -0.0001442210 0.0011437085
> -0.0014924785 0.0003728405 0.0007467141
> 0.0008860398 -0.0013685228 -0.0009441623
> -0.0003515361 0.0000659080 -0.0007048759
> -0.0009445913 0.0002642347 0.0005703871
> -0.0001007798 -0.0003785624 -0.0005559437
> 0.0001668554 0.0018482598 -0.0000296761
> 0.0008877752 -0.0008006603 -0.0004194566
> 0.0012753471 -0.0010376938 -0.0003626807
> 0.0005263882 -0.0006032880 0.0009328563
> -0.0006647911 0.0001283531 -0.0002809198
> -0.0002746675 0.0003041829 -0.0001504579
> 0.0004777503 0.0013857650 -0.0006426427
> -0.0007103358 0.0009691516 0.0016959096
> 0.0003803427 0.0005952166 -0.0002626410
> -0.0005989563 0.0003595255 -0.0008015864
> 0.0015022320 -0.0015189177 0.0013237171
> -0.0003987019 0.0004765188 -0.0017538851
> -0.0009225933 -0.0000075076 -0.0006222643
> -0.0000417346 0.0006628448 0.0003344627
> 0.0002969651 -0.0001135848 0.0003823849
> 0.0001264362 0.0006576714 0.0006746404
> -0.0003702694 0.0008249881 0.0021185040
> 0.0006409001 -0.0006011622 0.0003906506
> -0.0017908396 0.0005714772 0.0002968099
> 0.0010393856 -0.0005389941 0.0006539337
> -0.0015364575 0.0001946462 0.0001897579
> 0.0001259314 -0.0003895500 -0.0004104882
> 0.0005335573 0.0008584481 -0.0000979492
> 0.0007158910 -0.0012633548 0.0005783587
> -0.0001734628 -0.0005209912 0.0006327854
> 0.0003228084 0.0009620817 -0.0004719720
> -0.0001080280 0.0006157790 0.0003192918
> -0.0005573898 0.0013140982 -0.0003484143
> -0.0007815640 0.0003159534 0.0000914181
> 0.0001708084 -0.0000560094 -0.0004404411
> 0.0007506177 0.0000195905 -0.0004377219
> 0.0011397293 -0.0004225265 -0.0007367117
> -0.0010249816 -0.0011213062 0.0001524629
> 0.0010616713 -0.0000959879 -0.0009686482
> 0.0008163179 0.0006330259 -0.0002889484
> -0.0010984723 0.0004913147 0.0004348801
> -0.0000788425 0.0005345063 0.0003838249
> 0.0001700354 0.0000271232 -0.0003264908
> 0.0009981798 -0.0006805213 -0.0000543618
> -0.0005342970 -0.0006715239 0.0006869804
> -0.0003915286 -0.0002578020 0.0012197072
> -0.0006120152 0.0008986600 -0.0007622519
> -0.0007787395 0.0004544707 0.0004702488
> -0.0005576086 0.0006198310 -0.0000686335
> 0.0005719881 0.0006717326 0.0005292532
> -0.0004888325 -0.0003736928 -0.0005877977
> 0.0010220981 0.0003984830 -0.0000315203
> 0.0009214060 -0.0000929040 0.0002001419
> -0.0003735406 -0.0002346320 -0.0002930618
> -0.0002636185 -0.0005631444 -0.0015805869
> -0.0002467589 0.0008102514 0.0009248792
> -0.0008138951 -0.0004333041 -0.0007384127
> 0.0003864788 -0.0001691811 -0.0000011125
> 0.0010458516 -0.0007182563 -0.0003321880
> -0.0003287723 0.0005663829 -0.0008665067
> -0.0012004243 -0.0006237292 -0.0002108397
> -0.0001991028 -0.0013429591 0.0002420963
> 0.0001731489 0.0009443960 0.0002722074
> 0.0003741107 0.0007824163 0.0005480818
> 0.0013091219 -0.0001620110 0.0001327890
> 0.0002149607 -0.0000370838 -0.0000112758
> -0.0003920976 -0.0014813954 -0.0002769359
> 0.0005160238 -0.0012890128 0.0004594615
> -0.0001496142 0.0000552337 -0.0009355072
> -0.0006726008 0.0015616836 -0.0010859647
> -0.0000623549 -0.0003280212 -0.0004445666
> 0.0000992097 -0.0007234760 -0.0001509300
> -0.0002351434 -0.0001879955 0.0015911356
> -0.0003152505 -0.0005391436 0.0007795889
> -0.0006854506 -0.0006479979 -0.0007237669
> -0.0006859213 -0.0003853558 0.0000630423
> 0.0003653908 0.0008834807 0.0001663788
> -0.0001256093 0.0007753490 0.0000404585
> -0.0000643365 -0.0000429437 0.0005392108
> -0.0000085557 0.0006851354 -0.0001253411
> 0.0008988832 -0.0002842097 0.0021022182
> -0.0006597173 0.0001419525 -0.0004343161
> 0.0004890521 -0.0006018432 0.0004103716
> 0.0017917043 0.0008180218 0.0010683800
> -0.0001840742 -0.0014064098 0.0009873768
> -0.0007421603 -0.0003873652 -0.0010365434
> 0.0005583760 0.0012251582 0.0006339280
> 0.0000869418 0.0003549072 -0.0006759036
> 0.0001409361 -0.0003918870 -0.0007182293
> 0.0014643318 0.0001198285 0.0014833106
> -0.0003455558 -0.0005464685 0.0005691375
> -0.0000951769 0.0005769488 -0.0009694491
> -0.0019850731 0.0000833627 0.0014011041
> -0.0002243268 0.0000071686 0.0001978542
> -0.0000140946 0.0008803605 0.0003467160
> 0.0009180453 -0.0000205805 0.0001921299
> 0.0002326215 0.0004720817 0.0008967664
> 0.0009061050 -0.0008771595 -0.0005406529
> 0.0000296826 -0.0003165455 0.0016032775
> 0.0005653023 -0.0004270476 0.0016209415
> 0.0015923803 0.0018508712 0.0003735631
> 0.0011122442 -0.0000906278 0.0007790221
> 0.0001349027 -0.0010413688 0.0005172572
> -0.0002512011 -0.0002185301 -0.0009096043
> -0.0004609907 -0.0008471012 0.0005954164
> 0.0004049408 -0.0002540121 -0.0003031137
> -0.0013334284 0.0002904444 -0.0000427043
> -0.0000901368 0.0007974882 0.0006323092
> 0.0003344009 0.0003963514 -0.0000919052
> &END VELOCITY
> &KIND H
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &KIND O
> BASIS_SET DZVP-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> &MD
> ENSEMBLE NPT_I
> STEPS 4000
> TIMESTEP 0.5
> TEMPERATURE 300.0
> &BAROSTAT
> PRESSURE 1.0132
> TIMECON 100
> &END BAROSTAT
> &THERMOSTAT
> &NOSE
> LENGTH 3
> YOSHIDA 3
> TIMECON 100
> MTS 2
> &END NOSE
> &END THERMOSTAT
> &END MD
> &PRINT
> &TRAJECTORY
> &EACH
> MD 1
> &END EACH
> &END TRAJECTORY
> &VELOCITIES
> &EACH
> MD 1
> &END EACH
> &END VELOCITIES
> &END PRINT
> &END MOTION
>
> Hope this is enough to get some help.
> thanks
> tomaso
>
>
>
> >
>
More information about the CP2K-user
mailing list