Aletyx 发表于 2025-5-29 17:28 我加的电场是刚好能让铁电极化翻转的电场大小，你可能会觉得有一些大， |
Aletyx 发表于 2025-5-29 17:28 #Generated by Multiwfn (http://sobereva.com/multiwfn) &GLOBAL PROJECT LASBT0 PRINT_LEVEL LOW RUN_TYPE MD &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL A 22.46390000 0.00000000 0.00000000 B -0.00013582 25.93920000 0.00000000 C 0.00000000 0.00000000 10.14050000 PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect) &END CELL &COORD Al 1.89588547 12.92809728 0.00050703 Al 13.12786942 6.44329728 0.00050703 Al 4.63199676 11.34840000 0.00050703 Al 15.86398071 4.86360000 0.00050703 Al 3.71995415 12.92809728 2.53553062 Al 14.95193810 6.44329728 2.53553062 Al 1.89593597 3.28390272 0.00050703 Al 13.12785201 9.76870272 0.00050703 Al 0.98389335 4.86360000 2.53553062 Al 12.21580940 11.34840000 2.53553062 Al 3.72000465 3.28390272 2.53553062 Al 14.95192069 9.76870272 2.53553062 Al 1.89588547 12.92809728 5.07075702 Al 13.12786942 6.44329728 5.07075702 Al 4.63199676 11.34840000 5.07075702 Al 15.86398071 4.86360000 5.07075702 Al 3.71995415 12.92809728 7.60578062 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16.17049728 2.53553062 Al 20.56782822 22.65529728 2.53553062 Al 7.51182608 19.49590272 0.00050703 Al 18.74381003 13.01110272 0.00050703 Al 6.59978347 21.07560000 2.53553062 Al 17.83176742 14.59080000 2.53553062 Al 9.33589476 19.49590272 2.53553062 Al 20.56787871 13.01110272 2.53553062 Al 7.51184349 16.17049728 5.07075702 Al 18.74375954 22.65529728 5.07075702 Al 10.24795478 14.59080000 5.07075702 Al 21.47987083 21.07560000 5.07075702 Al 9.33591217 16.17049728 7.60578062 Al 20.56782822 22.65529728 7.60578062 Al 7.51182608 19.49590272 5.07075702 Al 18.74381003 13.01110272 5.07075702 Al 6.59978347 21.07560000 7.60578062 Al 17.83176742 14.59080000 7.60578062 Al 9.33589476 19.49590272 7.60578062 Al 20.56787871 13.01110272 7.60578062 N 7.54374252 16.11498739 1.90489292 N 18.77565857 22.59978739 1.90489292 N 6.55195234 17.83320000 4.63136916 N 17.78386838 24.31800000 4.63136916 N 10.18393267 14.59080000 1.90489292 N 21.41584871 21.07560000 1.90489292 N 9.30378909 16.11498739 4.43991652 N 20.53570513 22.59978739 4.43991652 N 7.54394917 19.55141261 1.90489292 N 18.77593312 13.06661261 1.90489292 N 6.66380558 21.07560000 4.43991652 N 17.89578954 14.59080000 4.43991652 N 10.29578591 17.83320000 2.09634557 N 21.52770196 24.31800000 2.09634557 N 9.30399573 19.55141261 4.43991652 N 20.53597969 13.06661261 4.43991652 N 7.54374252 16.11498739 6.97514292 N 18.77565857 22.59978739 6.97514292 N 6.55195234 17.83320000 9.70161916 N 17.78386838 24.31800000 9.70161916 N 10.18393267 14.59080000 6.97514292 N 21.41584871 21.07560000 6.97514292 N 9.30378909 16.11498739 9.51016652 N 20.53570513 22.59978739 9.51016652 N 7.54394917 19.55141261 6.97514292 N 18.77593312 13.06661261 6.97514292 N 6.66380558 21.07560000 9.51016652 N 17.89578954 14.59080000 9.51016652 N 10.29578591 17.83320000 7.16659556 N 21.52770196 24.31800000 7.16659556 N 9.30399573 19.55141261 9.51016652 N 20.53597969 13.06661261 9.51016652 Sc 6.55195234 17.83320000 2.47063142 Sc 17.78386838 24.31800000 2.47063142 Sc 10.29578591 17.83320000 10.07580361 Sc 21.52770196 24.31800000 10.07580361 Sc 6.55195234 17.83320000 7.54088142 Sc 17.78386838 24.31800000 7.54088142 Sc 10.29578591 17.83320000 5.00555361 Sc 21.52770196 24.31800000 5.00555361 &END COORD # &VELOCITY #You can set initial atomic velocities in this section # &END VELOCITY &KIND Al ELEMENT Al BASIS_SET DZVP-MOLOPT-SR-GTH-q3 POTENTIAL GTH-PBE &END KIND &KIND N ELEMENT N BASIS_SET DZVP-MOLOPT-SR-GTH-q5 POTENTIAL GTH-PBE &END KIND &KIND Sc ELEMENT Sc BASIS_SET DZVP-MOLOPT-SR-GTH-q11 POTENTIAL GTH-PBE &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL # WFN_RESTART_FILE_NAME BaTiO-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &PERIODIC_EFIELD INTENSITY 0.006000000 POLARISATION 0.000000 0.000000 -1.000000 &END PERIODIC_EFIELD &QS EPS_DEFAULT 1.0E-10 #Set all EPS_xxx to values such that the energy will be correct up to this value EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON &XC &XC_FUNCTIONAL &PBE PARAMETRIZATION PBESOL &END PBE &END XC_FUNCTIONAL &END XC &MGRID CUTOFF 600 REL_CUTOFF 60 &END MGRID &SCF MAX_SCF 25 #Maximum number of steps of inner SCF #25 EPS_SCF 1.0E-04 #Convergence threshold of density matrix of inner SCF # SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess # IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1 &OT PRECONDITIONER FULL_ALL #Usually best but expensive for large system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC MINIMIZER DIIS #CG is worth to consider in difficult cases LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default. 3PNT is more expensive but may be better. GOLD is best but very expensive ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC &END OT &OUTER_SCF MAX_SCF 25 #Maximum number of steps of outer SCF #20 EPS_SCF 1.0E-04 #Convergence threshold of outer SCF &END OUTER_SCF &RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost &END RESTART &END PRINT &END SCF # &MOMENTS # PERIODIC T # &EACH # MD 1 # &END EACH # &END MOMENTS # &END PRINT &END DFT &END FORCE_EVAL &MOTION &MD ENSEMBLE NVT STEPS 500 #Number of steps to run TIMESTEP 1.0 #Step size in fs. Decrease it properly for high temperature simulation TEMPERATURE 300 #Initial and maintained temperature (K) # COMVEL_TOL 0 #Uncomment this can remove translation motion of center-of-mass every step &THERMOSTAT TYPE NOSE &END THERMOSTAT &PROGRAM_RUN_INFO &EACH MD 1 #Output frequency of MD information, 0 means never &END EACH &END PROGRAM_RUN_INFO &END PRINT &END MD &TRAJECTORY &EACH MD 1 #Output frequency of coordinates, 0 means never &END EACH FORMAT xyz &END TRAJECTORY &VELOCITIES &EACH MD 0 #Output frequency of velocities, 0 means never &END EACH &END VELOCITIES &FORCES &EACH MD 0 #Output frequency of forces, 0 means never &END EACH &END FORCES &RESTART BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never &EACH MD 1 #Frequency of updating last restart file, 0 means never &END EACH &END RESTART &RESTART_HISTORY OFF &END RESTART_HISTORY &END PRINT &END MOTION |
| 信息太少了。建议给出CP2K的input（重要的是加了多大的场，时间步长，CSVR的TIMECON）。 |
Aletyx 发表于 2025-5-29 10:56 您说得很形象，我很赞同你的观点，另外，我发现，我加电场后，体系温度大幅度升高，我本来设的是300K不变，但是最后到了2000K以上，请教您一下，这种情况您怎么认为，是不是我参数设的有问题 # Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime 501 501.000000 0.700948094 288.769259565 -5943.870430449 -5943.844285435 818.812940147 502 502.000000 0.719964860 296.603588034 -5943.888377919 -5943.844610561 106.675283342 503 503.000000 0.750810180 309.310919863 -5943.918171780 -5943.844993911 106.491759469 504 504.000000 0.791511779 326.078739049 -5943.957553395 -5943.845163219 107.916051820 505 505.000000 0.840097446 346.094553640 -5943.999359904 -5943.839934532 73.351561662 506 506.000000 0.894736729 368.604273566 -5944.058239830 -5943.845785952 108.245490827 507 507.000000 0.953152591 392.669828902 -5944.114987583 -5943.845780090 108.109017577 508 508.000000 1.012844591 417.261114298 -5944.173440022 -5943.846237170 108.177193914 509 509.000000 1.071416168 441.390819515 -5944.089972223 -5943.705904305 73.147687414 510 510.000000 1.126867073 464.234903236 -5944.016289199 -5943.578456606 108.503695867 511 511.000000 1.177655167 485.158050484 -5943.931313905 -5943.444325700 125.736057908 512 512.000000 1.222364160 503.576793388 -5943.840645214 -5943.310492134 109.399520040 513 513.000000 1.259939699 519.056770741 -5943.733712686 -5943.167406133 73.260391845 514 514.000000 1.289956817 531.422909038 -5943.637213223 -5943.042158982 125.536927836 515 515.000000 1.312569304 540.738564531 -5943.524306069 -5942.907730362 125.897281144 516 516.000000 1.328297833 547.218239637 -5943.405496109 -5942.774084387 107.620245361 517 517.000000 1.338021465 551.224079480 -5943.271374546 -5942.630918919 73.586605133 518 518.000000 1.343030158 553.287508587 -5943.150014758 -5942.505008494 108.247208873 519 519.000000 1.344609572 553.938179004 -5943.016949227 -5942.370595447 126.902566714 520 520.000000 1.344131959 553.741416934 -5942.882781602 -5942.236909802 108.258899393 521 521.000000 1.342986480 553.269514489 -5942.747875711 -5942.102926606 108.754562145 522 522.000000 1.342321641 552.995621074 -5942.606928761 -5941.962195346 73.506501854 523 523.000000 1.343085263 553.310209970 -5942.480533214 -5941.834360731 108.429770900 524 524.000000 1.345763896 554.413725419 -5942.349878082 -5941.700123813 125.936598569 525 525.000000 1.350565796 556.391961943 -5942.221896051 -5941.566205832 108.690933127 526 526.000000 1.357537220 559.263976203 -5942.088797851 -5941.424766235 73.738891589 527 527.000000 1.366623169 563.007110067 -5941.972735509 -5941.298005289 124.415888386 528 528.000000 1.377787752 567.606578103 -5941.851404997 -5941.163646469 125.485743758 529 529.000000 1.390713883 572.931750580 -5941.732630161 -5941.029821008 108.104279101 530 530.000000 1.404839035 578.750882665 -5941.608081700 -5940.888751864 73.507693308 531 531.000000 1.419911059 584.960097518 -5941.498763170 -5940.761684399 108.543517740 532 532.000000 1.435662420 591.449178262 -5941.383140124 -5940.627341496 125.506958581 533 533.000000 1.451612661 598.020191632 -5941.268489623 -5940.493471276 108.437202917 534 534.000000 1.467410375 604.528368490 -5941.153835472 -5940.359441053 107.716445781 535 535.000000 1.482712173 610.832243051 -5941.037808928 -5940.224219498 73.566620768 536 536.000000 1.497437624 616.898680500 -5940.924071673 -5940.091544830 108.087791384 537 537.000000 1.511809667 622.819524048 -5940.808800390 -5939.957368474 108.413396852 538 538.000000 1.525855524 628.605989247 -5940.693537144 -5939.823204371 107.391542958 539 539.000000 1.539845592 634.369471336 -5940.576194739 -5939.686695338 72.826139018 540 540.000000 1.554881941 640.563988834 -5940.465298680 -5939.555264437 107.871532231 541 541.000000 1.572384161 647.774370298 -5940.354326567 -5939.420965506 108.073337669 542 542.000000 1.593391078 656.428579938 -5940.247236321 -5939.286708424 107.875844619 543 543.000000 1.618997316 666.977570104 -5940.141483124 -5939.148838869 73.394830340 544 544.000000 1.651349497 680.305682867 -5940.050738111 -5939.018857283 107.578733173 545 545.000000 1.692803343 697.383404777 -5939.965117992 -5938.884486736 108.675981389 546 546.000000 1.744761176 718.788448807 -5939.890646355 -5938.750296027 108.210725526 547 547.000000 1.808153715 744.904243735 -5939.822650534 -5938.610616110 73.270759844 548 548.000000 1.884846583 776.499368787 -5939.780386346 -5938.482755634 108.004241767 549 549.000000 1.976630996 814.311750638 -5939.747322391 -5938.348290193 108.742134924 550 550.000000 2.083638313 858.395505273 -5939.730859308 -5938.214368732 107.992873901 551 551.000000 2.205329762 908.528674790 -5939.722326484 -5938.072724868 73.224598294 552 552.000000 2.342582589 965.072657899 -5939.746634585 -5937.947240290 107.608717829 553 553.000000 2.496291720 1028.396136744 -5939.780140459 -5937.813202215 125.546514856 554 554.000000 2.665899711 1098.269461823 -5939.831383837 -5937.679512101 107.361765705 555 555.000000 2.851192941 1174.604627738 -5939.899893180 -5937.545697768 108.399359466 556 556.000000 3.052015283 1257.337314341 -5939.849521884 -5937.275534638 73.478185240 557 557.000000 3.268702979 1346.606043327 -5939.822346935 -5937.010507891 107.986010517 558 558.000000 3.502405013 1442.884161472 -5939.811651831 -5936.742470498 108.371080680 559 559.000000 3.752935116 1546.094931194 -5939.820576877 -5936.474442702 108.160959459 560 560.000000 4.019549651 1655.931996961 -5939.843648374 -5936.201371086 73.617646403 561 561.000000 4.302237399 1772.390736976 -5939.897145796 -5935.939207751 107.667815906 562 562.000000 4.599826403 1894.988340105 -5939.963472423 -5935.671178074 108.506243360 563 563.000000 4.909142843 2022.417289868 -5940.045965941 -5935.403449311 108.373005428 564 564.000000 5.225906260 2152.914167243 -5940.134312511 -5935.129670406 73.635040846 565 565.000000 5.545138649 2284.428185806 -5940.242654742 -5934.868689268 108.399766330 566 566.000000 5.860310871 2414.269539343 -5940.345884641 -5934.601721445 126.075551659 567 567.000000 6.163453050 2539.154881736 -5940.441879370 -5934.334503565 107.886337421 568 568.000000 6.444515687 2654.944125210 -5940.521376058 -5934.067840710 107.967743346 569 569.000000 6.692561554 2757.131465388 -5940.567461870 -5933.795938741 72.903298395 570 570.000000 6.895131892 2840.584273301 -5940.583337101 -5933.534833865 108.720482833 571 571.000000 7.040129687 2900.318947430 -5940.539570310 -5933.267790497 107.888625003 572 572.000000 7.115795614 2931.491003970 -5940.429461133 -5933.000699734 107.892442103 573 573.000000 7.114416545 2930.922869638 -5940.244303340 -5932.733616376 107.225903506 574 574.000000 7.036555907 2898.846658636 -5939.981117507 -5932.464180693 72.460375293 575 575.000000 6.891950125 2839.273481975 -5939.654718735 -5932.198655466 108.612175138 576 576.000000 6.699690399 2760.068332268 -5939.275693717 -5931.929562878 107.519757814 577 577.000000 6.482039417 2670.402758950 -5938.868825638 -5931.660166477 107.503235128 578 578.000000 6.261587945 2579.583468437 -5938.452351261 -5931.386514535 73.216616784 579 579.000000 6.059191212 2496.202180585 -5938.062123758 -5931.123659211 107.850552391 580 580.000000 5.887567882 2425.498597648 -5937.828800743 -5930.989307029 108.171290919 581 581.000000 5.751129835 2369.290278657 -5937.629655901 -5930.855916662 111.031804265 582 582.000000 5.647395483 2326.554885967 -5937.462002106 -5930.722823161 117.182304337 583 583.000000 5.571493751 2295.285684820 -5937.319737556 -5930.588358082 78.941429946 584 584.000000 5.520338757 2274.211386062 -5937.338581916 -5930.590930220 117.210439729 585 585.000000 5.498229051 2265.102860765 -5937.383499682 -5930.590799796 109.907246085 586 586.000000 5.511634728 2270.625591159 -5937.463541005 -5930.590066974 107.010298503 587 587.000000 5.563772959 2292.104953709 -5937.715098600 -5930.721348149 72.069708225 588 588.000000 5.654521657 2329.490652875 -5938.014944431 -5930.860931158 107.217452818 589 589.000000 5.773634430 2378.561486330 -5938.340575649 -5930.995988484 106.585941208 590 590.000000 5.901158107 2431.097356118 -5938.677561996 -5931.131647040 115.298736892 591 591.000000 6.012676496 2477.039534955 -5938.995841623 -5931.262165610 79.665262377 592 592.000000 6.090148317 2508.955564854 -5939.294619228 -5931.405027871 117.689459207 593 593.000000 6.126115055 2523.772764968 -5939.544527716 -5931.538817234 117.501028319 594 594.000000 6.116348894 2519.749404344 -5939.883602912 -5931.806457035 117.031618528 595 595.000000 6.061469839 2497.140905594 -5940.177982758 -5932.074225251 111.324222653 596 596.000000 5.965850919 2457.748823878 -5940.427831278 -5932.338689927 72.785536692 597 597.000000 5.833502696 2403.225388110 -5940.644974589 -5932.608407960 106.602115073 598 598.000000 5.670121911 2335.917482093 -5940.826553214 -5932.875495506 107.055051514 599 599.000000 5.482603149 2258.665465008 -5940.847434809 -5933.008491186 106.920596024 600 600.000000 5.277373944 2174.117285011 -5940.841797815 -5933.135587851 72.483396704 |
| 个人感觉的图像：可以把极化想象成一个小球，加电场本质是加一个力，驱动小球跨过极化翻转的能垒。当小球跨过能垒后，滑到另一个极化状态。但是有惯性，于是在另一个谷底震荡了几次，回到了平衡位置。 |
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