[CP2K:4870] how to have the temperature rise without decomposion?
牛牛
lxj... at gmail.com
Wed Dec 18 03:27:43 UTC 2013
when i start directly at the high temperature, the temperature has a huge
fluctuations.
Beginning with 1000K, the tepmerature fluctuate hugely in the first
400steps.
what's important! the substance began to decomposite during this time.
thanks a lot!
Xianjin
2013/12/17 <hut... at pci.uzh.ch>
> Hi
>
> you can use constraints (e.g. bond constraints) or restraints.
> Or you start directly at the high temperature, the code will
> sample velocities from a Boltzmann distribution.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> 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
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Jj Ll
> Sent by: cp... at googlegroups.com
> Date: 12/17/2013 08:34AM
> Subject: [CP2K:4832] how to have the temperature rise without decomposion?
>
> hello.
>
> I am a graduate student.
>
> want to use cp2k do something about termal decomposion at high temperature.
>
>
>
> Now met a problem,
>
> first, i have to get the temperature rising , but how to maintain the
> substance without decomposion during the rise?
>
>
> is there any module or parameter can help this?
>
>
> thanks a lot !
>
>
> best regards!
>
> xianjin
>
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# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime[s]
0 0.000000 0.527274755 1000.000000000 -221.065567663 -220.536709501 0.000000000
1 1.000000 0.495001003 938.791395515 -221.025329359 -220.528185727 2.461400000
2 2.000000 0.421843648 800.045222034 -220.946984693 -220.522503004 0.972500000
3 3.000000 0.346276042 656.727898404 -220.870360765 -220.521046596 1.383000000
4 4.000000 0.290845844 551.602066877 -220.814327873 -220.520133381 2.401200000
5 5.000000 0.257679992 488.701553891 -220.781018579 -220.519746888 1.247800000
6 6.000000 0.242604220 460.109682014 -220.765706432 -220.519314283 1.059500000
7 7.000000 0.240041326 455.249040225 -220.768026410 -220.524033836 1.198700000
8 8.000000 0.247201784 468.829166919 -220.774853260 -220.523561838 1.149700000
9 9.000000 0.269590353 511.290083129 -220.798285359 -220.524485955 0.946100000
10 10.000000 0.309387504 586.767148443 -220.839241982 -220.525539751 0.871800000
11 11.000000 0.345414529 655.094001415 -220.877141902 -220.527320004 1.014400000
12 12.000000 0.349436472 662.721794868 -220.882038662 -220.528120605 0.948900000
13 13.000000 0.319540396 606.022558414 -220.849686186 -220.525615494 1.152300000
14 14.000000 0.280397160 531.785673202 -220.809609925 -220.524662342 1.150900000
15 15.000000 0.255699608 484.945668031 -220.785334516 -220.525091484 1.058700000
16 16.000000 0.249051018 472.336320796 -220.782024508 -220.528462662 1.016300000
17 17.000000 0.252035199 477.995952673 -220.784934051 -220.528446895 1.239000000
18 18.000000 0.256198743 485.892300244 -220.786947514 -220.526383160 1.039900000
19 19.000000 0.256438333 486.346693347 -220.789185188 -220.528494843 1.001100000
20 20.000000 0.254608003 482.875390238 -220.786532600 -220.527812286 0.980400000
21 21.000000 0.262356996 497.571700098 -220.793401051 -220.527100064 0.992100000
22 22.000000 0.286487406 543.336094848 -220.818237393 -220.528012583 0.983100000
23 23.000000 0.310488020 588.854325514 -220.843013944 -220.529040868 1.259400000
24 24.000000 0.313724455 594.992368440 -220.846128886 -220.529209484 0.979500000
25 25.000000 0.297797679 564.786530763 -220.830509891 -220.529826881 1.131500000
26 26.000000 0.278484291 528.157831432 -220.810168882 -220.529116683 1.208300000
27 27.000000 0.263904049 500.505754506 -220.796038088 -220.529891044 0.966200000
28 28.000000 0.251823552 477.594554443 -220.783915724 -220.530184477 1.047600000
29 29.000000 0.238828619 452.949087032 -220.770597512 -220.530206430 1.133300000
30 30.000000 0.226090190 428.790091355 -220.755814077 -220.528514581 1.108900000
31 31.000000 0.218756251 414.880949650 -220.750215130 -220.530613505 1.191600000
32 32.000000 0.224250655 425.301331041 -220.758010087 -220.533303058 1.087400000
33 33.000000 0.248752934 471.770991443 -220.782145278 -220.533379152 1.079700000
34 34.000000 0.285578452 541.612222766 -220.820188137 -220.535125924 1.080200000
35 35.000000 0.312374109 592.431377657 -220.848042693 -220.536805257 0.933500000
36 36.000000 0.313909503 595.343319491 -220.848414802 -220.536317945 0.977800000
37 37.000000 0.298371327 565.874479153 -220.832261796 -220.536389163 1.106500000
38 38.000000 0.279906754 530.855595678 -220.812441716 -220.535706818 1.151200000
39 39.000000 0.262689020 498.201397380 -220.793611845 -220.534751625 1.162100000
40 40.000000 0.245841356 466.249054252 -220.776136702 -220.534764987 1.070000000
41 41.000000 0.231841937 439.698534827 -220.761345606 -220.534600144 1.207000000
42 42.000000 0.225989252 428.598658461 -220.755311023 -220.535043781 1.148600000
43 43.000000 0.232632707 441.198264856 -220.761128059 -220.534868925 2.837400000
44 44.000000 0.253380557 480.547485407 -220.779509671 -220.533218491 1.302000000
45 45.000000 0.286742254 543.819425564 -220.812080141 -220.533248119 1.112500000
46 46.000000 0.320739865 608.297405134 -220.847344491 -220.535462036 1.041000000
47 47.000000 0.336010839 637.259485892 -220.862108714 -220.536000322 0.950500000
48 48.000000 0.326375522 618.985678463 -220.851575437 -220.536174900 0.952000000
49 49.000000 0.304237433 576.999809171 -220.827520941 -220.535297332 0.983400000
50 50.000000 0.282888645 536.510884110 -220.804629644 -220.534739968 0.954500000
51 51.000000 0.267013644 506.403238915 -220.786831698 -220.533757780 0.934800000
52 52.000000 0.257210629 487.811385665 -220.777898511 -220.535542280 1.078900000
53 53.000000 0.253820325 481.381523276 -220.774897558 -220.536840618 1.074500000
54 54.000000 0.256814825 487.060727168 -220.776867975 -220.536741378 1.101100000
55 55.000000 0.264541899 501.715465744 -220.782964327 -220.536070362 1.127000000
56 56.000000 0.274722091 521.022652145 -220.792334259 -220.536266698 1.089400000
57 57.000000 0.284545325 539.652851500 -220.801849448 -220.537014624 0.942900000
58 58.000000 0.285672485 541.790560314 -220.804230776 -220.539355342 1.237500000
59 59.000000 0.271262808 514.461967339 -220.786812698 -220.537416434 1.253500000
60 60.000000 0.250633198 475.336995348 -220.765782938 -220.538026208 1.121400000
61 61.000000 0.239827504 454.843517674 -220.753641956 -220.537647733 1.104100000
62 62.000000 0.244123443 462.990956621 -220.758452716 -220.539113913 0.946500000
63 63.000000 0.257336358 488.049836481 -220.770121948 -220.538561767 1.103700000
64 64.000000 0.271491342 514.895392896 -220.783733226 -220.539067115 1.142700000
65 65.000000 0.282904435 536.540831477 -220.793867133 -220.538888386 0.993400000
66 66.000000 0.292290245 554.341437484 -220.802538437 -220.539313651 1.229200000
67 67.000000 0.301648318 572.089438163 -220.810764749 -220.539354292 0.940900000
68 68.000000 0.311369752 590.526568621 -220.819366032 -220.539437123 0.983900000
69 69.000000 0.317727516 602.584351255 -220.823896318 -220.538834594 1.024800000
70 70.000000 0.313618584 594.791578647 -220.819610728 -220.539875930 1.201000000
71 71.000000 0.298668997 566.439023217 -220.807071968 -220.543456516 1.108700000
72 72.000000 0.283002696 536.727186553 -220.788587095 -220.541738929 1.045800000
73 73.000000 0.274097354 519.837810385 -220.778566076 -220.541668642 1.144900000
74 74.000000 0.270225491 512.494650746 -220.773745281 -220.541732525 0.985600000
75 75.000000 0.267881077 508.048364789 -220.768603903 -220.539928178 0.973200000
76 76.000000 0.265459295 503.455346949 -220.765499873 -220.540220960 0.962600000
77 77.000000 0.263982500 500.654539546 -220.763410151 -220.540567020 1.021300000
78 78.000000 0.266965091 506.311156946 -220.764943804 -220.540070615 0.967400000
79 79.000000 0.277981707 527.204657639 -220.776174968 -220.541252774 0.956800000
80 80.000000 0.296745707 562.791418932 -220.795465709 -220.542788099 0.872000000
81 81.000000 0.316466354 600.192502034 -220.814709809 -220.543372982 0.928900000
82 82.000000 0.327537474 621.189372346 -220.824261680 -220.542951093 1.002900000
83 83.000000 0.325828503 617.948232338 -220.822274043 -220.543767267 1.201900000
84 84.000000 0.316038699 599.381434592 -220.810730957 -220.543072020 1.109200000
85 85.000000 0.304383209 577.276279275 -220.797194560 -220.542198412 1.389500000
86 86.000000 0.293238376 556.139609994 -220.784519138 -220.541625104 1.068900000
87 87.000000 0.282658317 536.074057642 -220.773709012 -220.542306745 1.246900000
88 88.000000 0.272926187 517.616640628 -220.762089667 -220.541290312 0.910800000
89 89.000000 0.267099868 506.566768323 -220.755490591 -220.541356872 0.957800000
90 90.000000 0.269811212 511.708952537 -220.756284257 -220.540267644 0.979800000
91 91.000000 0.282779389 536.303674755 -220.769863071 -220.541724941 1.017200000
92 92.000000 0.300746716 570.379508781 -220.783428255 -220.538209806 1.102500000
93 93.000000 0.314071463 595.650484905 -220.796104562 -220.538487330 1.065200000
94 94.000000 0.316171537 599.633368880 -220.797199963 -220.538422395 0.969800000
95 95.000000 0.309205545 586.422055418 -220.786640171 -220.535752248 1.212500000
96 96.000000 0.299256161 567.552606110 -220.774535694 -220.534488739 1.069600000
97 97.000000 0.287771922 545.772235472 -220.762126131 -220.534418582 1.147000000
98 98.000000 0.277561169 526.407089369 -220.750377287 -220.533701087 1.142700000
99 99.000000 0.273302770 518.330846967 -220.744417207 -220.532797720 1.714600000
100 100.000000 0.275709127 522.894609786 -220.745999153 -220.532768673 0.925900000
101 101.000000 0.284690910 539.928960432 -220.754096727 -220.532696363 1.280200000
102 102.000000 0.299941328 568.852054571 -220.769043976 -220.533239841 2.236200000
103 103.000000 0.317286738 601.748395894 -220.786252016 -220.533994870 1.055700000
104 104.000000 0.328309221 622.653024219 -220.796706997 -220.534358009 0.941700000
105 105.000000 0.326125322 618.511163275 -220.793111862 -220.533886861 1.125400000
106 106.000000 0.312973030 593.567256450 -220.778227163 -220.533070238 1.011100000
107 107.000000 0.300109235 569.170497836 -220.764071578 -220.532656755 1.437400000
108 108.000000 0.293284370 556.226838831 -220.756445378 -220.532707260 1.485100000
109 109.000000 0.291459908 552.766665494 -220.753602748 -220.532531505 1.306200000
110 110.000000 0.297230171 563.710225816 -220.758842771 -220.532853004 3.793600000
111 111.000000 0.308811929 585.675544464 -220.769442607 -220.532751493 4.326000000
112 112.000000 0.318995247 604.988659054 -220.779893833 -220.533934323 1.086900000
113 113.000000 0.324816769 616.029435203 -220.783785976 -220.532945452 0.971800000
114 114.000000 0.328925138 623.821138390 -220.786110513 -220.532118664 0.938600000
115 115.000000 0.333570659 632.631576189 -220.789492674 -220.531827159 0.954700000
116 116.000000 0.337051097 639.232381062 -220.791979536 -220.531819297 0.953300000
117 117.000000 0.335429448 636.156851580 -220.789734396 -220.532186281 1.127800000
118 118.000000 0.330546676 626.896458488 -220.783303438 -220.531621612 3.048500000
119 119.000000 0.328393231 622.812353855 -220.780616288 -220.532064543 1.635000000
120 120.000000 0.326316791 618.874292751 -220.778059894 -220.532559112 1.097600000
121 121.000000 0.319194071 605.365738884 -220.769254050 -220.531841569 1.493900000
122 122.000000 0.309060715 586.147378496 -220.758294549 -220.531960916 1.011100000
123 123.000000 0.297624966 564.458972425 -220.742627821 -220.528649866 1.186300000
124 124.000000 0.285403133 541.279721806 -220.729982514 -220.529118510 1.145200000
125 125.000000 0.275488023 522.475276568 -220.717253092 -220.527171591 1.185800000
126 126.000000 0.272883858 517.536361108 -220.712343040 -220.525723750 1.114500000
127 127.000000 0.280378167 531.749650615 -220.716873203 -220.523635702 1.119900000
128 128.000000 0.294811504 559.123116864 -220.730448553 -220.523698588 0.946800000
129 129.000000 0.310784155 589.415958959 -220.745063800 -220.523319751 0.903000000
130 130.000000 0.327426642 620.979174309 -220.760962146 -220.523614511 1.235300000
131 131.000000 0.344568818 653.490073210 -220.776507590 -220.523117660 0.992900000
132 132.000000 0.355617868 674.445086537 -220.787750252 -220.524461471 1.071700000
133 133.000000 0.356078682 675.319041218 -220.784657694 -220.522080160 1.247300000
134 134.000000 0.347721046 659.468414094 -220.773782535 -220.520724642 1.293600000
135 135.000000 0.334167840 633.764155484 -220.758470792 -220.520095905 1.445900000
136 136.000000 0.320498944 607.840486876 -220.742158273 -220.518542445 0.882200000
137 137.000000 0.311111487 590.036757719 -220.731575227 -220.518405494 0.910700000
138 138.000000 0.309658125 587.280393161 -220.728865817 -220.518197707 1.104400000
139 139.000000 0.316206928 599.700489513 -220.733505109 -220.517353048 0.904000000
140 140.000000 0.324090180 614.651426524 -220.740493606 -220.517555103 1.018700000
141 141.000000 0.326208689 618.669273219 -220.741640377 -220.517703898 1.036900000
142 142.000000 0.323822017 614.142843337 -220.740565996 -220.520142513 1.098800000
143 143.000000 0.320745580 608.308244404 -220.740840824 -220.524617003 1.128600000
144 144.000000 0.316307868 599.891926530 -220.732678896 -220.522009510 1.035000000
145 145.000000 0.311859069 591.454580223 -220.726613860 -220.521501330 1.039900000
146 146.000000 0.309969502 587.870932960 -220.723059763 -220.520940893 1.026500000
147 147.000000 0.310071116 588.063648547 -220.722058472 -220.520946203 0.876200000
148 148.000000 0.310709614 589.274587495 -220.721451369 -220.520817311 0.897400000
149 149.000000 0.311916558 591.563610941 -220.721037087 -220.520323080 0.884600000
150 150.000000 0.315910148 599.137632421 -220.725375746 -220.521811248 0.896300000
151 151.000000 0.320601246 608.034507087 -220.732068767 -220.524978255 0.919900000
152 152.000000 0.320979514 608.751910595 -220.731281971 -220.524993117 1.049500000
153 153.000000 0.317948070 603.002642658 -220.726621586 -220.524544551 0.966400000
154 154.000000 0.316134410 599.562954453 -220.722534714 -220.523448185 0.982700000
155 155.000000 0.315890048 599.099511345 -220.719857716 -220.522194028 1.216100000
156 156.000000 0.314569545 596.595119135 -220.716457912 -220.521295625 1.027200000
157 157.000000 0.314791166 597.015433628 -220.714284402 -220.520084604 1.046300000
158 158.000000 0.321753257 610.219348168 -220.720404702 -220.520445489 1.063200000
159 159.000000 0.333187726 631.905326842 -220.731196993 -220.521044932 0.879600000
160 160.000000 0.341175264 647.054046344 -220.739249964 -220.522391624 1.067200000
161 161.000000 0.341798872 648.236748176 -220.737898190 -220.521715618 1.268200000
162 162.000000 0.337950108 640.937395709 -220.732395817 -220.521356754 1.055800000
163 163.000000 0.335011293 635.363803147 -220.727450957 -220.520634302 1.043400000
164 164.000000 0.335621610 636.521295906 -220.727194265 -220.521048435 1.097100000
165 165.000000 0.340419685 645.621057698 -220.731813169 -220.522162544 0.908700000
166 166.000000 0.349094846 662.073886920 -220.740817332 -220.523811722 1.044600000
167 167.000000 0.355484075 674.191342879 -220.743295120 -220.521249325 1.077800000
168 168.000000 0.353103650 669.676762051 -220.740247436 -220.521938024 1.151100000
169 169.000000 0.346858169 657.831929463 -220.732552161 -220.521827121 1.077500000
170 170.000000 0.348160203 660.301293814 -220.732403085 -220.521705469 1.044900000
171 171.000000 0.352995781 669.472183128 -220.736792119 -220.522600018 0.909300000
172 172.000000 0.348220346 660.415358064 -220.732098321 -220.524022341 0.911900000
173 173.000000 0.334183215 633.793316286 -220.716230709 -220.523496665 1.048000000
174 174.000000 0.322338758 611.329775994 -220.704846016 -220.525213356 1.040900000
175 175.000000 0.321698498 610.115495921 -220.702205275 -220.524448736 0.910800000
176 176.000000 0.333062875 631.668540936 -220.711800637 -220.523939052 1.063800000
177 177.000000 0.353523387 670.472811715 -220.731881309 -220.524881282 1.047500000
178 178.000000 0.377404629 715.764647386 -220.755564482 -220.526089542 1.057700000
179 179.000000 0.393033341 745.405194314 -220.764073632 -220.520447956 0.893000000
180 180.000000 0.391538215 742.569621178 -220.761624901 -220.520992993 0.946200000
181 181.000000 0.379242067 719.249429976 -220.745270236 -220.518400666 0.895200000
182 182.000000 0.371393938 704.365105309 -220.735387596 -220.517789644 1.047000000
183 183.000000 0.367564930 697.103220402 -220.731189785 -220.518819110 0.890700000
184 184.000000 0.356409359 675.946184893 -220.714358837 -220.514511498 1.059900000
185 185.000000 0.340036335 644.894017492 -220.694367579 -220.512208473 1.039100000
186 186.000000 0.331617586 628.927486701 -220.683473911 -220.511003333 1.044800000
187 187.000000 0.337221024 639.554654863 -220.688442067 -220.511634902 1.053800000
188 188.000000 0.350390936 664.531978351 -220.700185016 -220.511512206 1.200400000
189 189.000000 0.364628739 691.534605442 -220.714161247 -220.512607191 1.074800000
190 190.000000 0.374948397 711.106295344 -220.724568010 -220.514095937 1.053000000
191 191.000000 0.373361664 708.096985362 -220.723031742 -220.515561879 1.116100000
192 192.000000 0.357674185 678.344983305 -220.708236184 -220.517834330 1.230600000
193 193.000000 0.340442100 645.663568243 -220.687153071 -220.515301420 1.233900000
194 194.000000 0.339708347 644.271973026 -220.685386053 -220.515554088 1.346900000
195 195.000000 0.353354673 670.152836924 -220.696560445 -220.514394445 0.942400000
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