[CP2K:4870] how to have the temperature rise without decomposion?

牛牛 lxj... at gmail.com
Wed Dec 18 04:27:43 CET 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
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       358          358.000000         0.478944735       908.339970800      -220.585927799      -220.515477603         1.050900000
       359          359.000000         0.479077345       908.591471392      -220.581161892      -220.512107430         1.051200000
       360          360.000000         0.479022312       908.487099157      -220.574912884      -220.507435508         1.049900000
       361          361.000000         0.484505016       918.885290317      -220.575984282      -220.504548425         1.064000000
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       364          364.000000         0.486811350       923.259354393      -220.577958219      -220.508800322         1.051700000
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       366          366.000000         0.483360114       916.713931928      -220.568717119      -220.506008542         1.051600000
       367          367.000000         0.493207638       935.390200351      -220.576764748      -220.505710591         1.051900000
       368          368.000000         0.507865977       963.190390630      -220.594973440      -220.510792332         1.053700000
       369          369.000000         0.515240712       977.176902536      -220.601651812      -220.511650325         1.053400000
       370          370.000000         0.506581899       960.755079537      -220.591340252      -220.511538303         1.053600000
       371          371.000000         0.486669011       922.989403752      -220.570266232      -220.511865166         1.051100000
       372          372.000000         0.473966373       898.898285220      -220.555848966      -220.511583676         1.051500000
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       375          375.000000         0.499032408       946.437135107      -220.577265635      -220.512241343         1.050900000
       376          376.000000         0.509861454       966.974901640      -220.587599578      -220.513229596         1.052600000
       377          377.000000         0.515896176       978.420019120      -220.591291357      -220.512385094         1.052400000
       378          378.000000         0.515702631       978.052953378      -220.591458041      -220.514241608         1.054100000
       379          379.000000         0.513445392       973.771999174      -220.587984247      -220.514507258         1.051700000
       380          380.000000         0.509540927       966.367007972      -220.579818033      -220.511709018         1.053000000
       381          381.000000         0.504534649       956.872379206      -220.576677496      -220.515016728         1.067800000
       382          382.000000         0.499858118       948.003131059      -220.570285633      -220.514721998         1.054800000
       383          383.000000         0.498618333       945.651823990      -220.566805028      -220.513886849         1.054500000
       384          384.000000         0.505035835       957.822900403      -220.571949526      -220.514020513         1.053900000
       385          385.000000         0.513669304       974.196658819      -220.579585886      -220.514443861         0.898600000
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       387          387.000000         0.513354801       973.600188704      -220.573583747      -220.511600345         1.053600000
       388          388.000000         0.514653956       976.064093846      -220.574306700      -220.512431607         1.054400000
       389          389.000000         0.513586957       974.040483595      -220.572081151      -220.512672484         0.900800000
       390          390.000000         0.503279804       954.492509531      -220.560128972      -220.512403716         0.902300000
       391          391.000000         0.490395442       930.056744111      -220.547523802      -220.514022195         1.054700000
       392          392.000000         0.480512070       911.312491091      -220.535046139      -220.512733425         1.055600000
       393          393.000000         0.474647128       900.189368174      -220.526896049      -220.511731485         1.051800000
       394          394.000000         0.476425799       903.562695451      -220.530676925      -220.515011356         1.054400000
       395          395.000000         0.490421558       930.106276006      -220.541800921      -220.513438048         1.054900000
       396          396.000000         0.513627642       974.117643847      -220.565326296      -220.515102833         1.051400000
       397          397.000000         0.532486603      1009.884501974      -220.583300165      -220.515612437         1.053600000


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