cp2k对铁电体施加电场求助

zhenjun · 发表于 Post on 2025-5-28 17:02:30

我用cp2k对铁电材料施加恒定电场进行AIMD时，发现铁电翻转的发生，但是当翻转完成后开始大幅度震荡，请问这是什么原因造成的。

Aletyx · 发表于 Post on 2025-5-29 10:56:45

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。

zhenjun · 发表于 Post on 2025-5-29 16:29:42

Aletyx 发表于 2025-5-29 10:56
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 ...

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

Aletyx · 发表于 Post on 2025-5-29 17:28:23

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）。

zhenjun · 发表于 Post on 2025-5-30 18:33:17

Aletyx 发表于 2025-5-29 17:28
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）。

#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
   Al       14.95193810 6.44329728 7.60578062
   Al       1.89593597 3.28390272 5.07075702
   Al       13.12785201 9.76870272 5.07075702
   Al       0.98389335 4.86360000 7.60578062
   Al       12.21580940 11.34840000 7.60578062
   Al       3.72000465 3.28390272 7.60578062
   Al       14.95192069 9.76870272 7.60578062
   N          1.92800914 12.87258739 1.90489292
   N       13.15999309 6.38778739 1.90489292
   N          0.93606222 1.62120000 4.63136916
   N       12.16797827 8.10600000 4.63136916
   N          4.56797464 11.34840000 1.90489292
   N       15.79995860 4.86360000 1.90489292
   N          3.68783106 12.87258739 4.43991652
   N       14.91981502 6.38778739 4.43991652
   N          1.92805905 3.33941261 1.90489292
   N       13.15997510 9.82421261 1.90489292
   N          1.04791547 4.86360000 4.43991652
   N       12.27983151 11.34840000 4.43991652
   N          4.67989580 1.62120000 2.09634557
   N       15.91181184 8.10600000 2.09634557
   N          3.68810562 3.33941261 4.43991652
   N       14.92002166 9.82421261 4.43991652
   N          1.92800914 12.87258739 6.97514292
   N       13.15999309 6.38778739 6.97514292
   N          0.93606222 1.62120000 9.70161916
   N       12.16797827 8.10600000 9.70161916
   N          4.56797464 11.34840000 6.97514292
   N       15.79995860 4.86360000 6.97514292
   N          3.68783106 12.87258739 9.51016652
   N       14.91981502 6.38778739 9.51016652
   N          1.92805905 3.33941261 6.97514292
   N       13.15997510 9.82421261 6.97514292
   N          1.04791547 4.86360000 9.51016652
   N       12.27983151 11.34840000 9.51016652
   N          4.67989580 1.62120000 7.16659556
   N       15.91181184 8.10600000 7.16659556
   N          3.68810562 3.33941261 9.51016652
   N       14.92002166 9.82421261 9.51016652
   Sc       0.93606222 1.62120000 2.47063142
   Sc       12.16797827 8.10600000 2.47063142
   Sc       4.67989580 1.62120000 10.07580361
   Sc       15.91181184 8.10600000 10.07580361
   Sc       0.93606222 1.62120000 7.54088142
   Sc       12.16797827 8.10600000 7.54088142
   Sc       4.67989580 1.62120000 5.00555361
   Sc       15.91181184 8.10600000 5.00555361
   Al       7.51187745 9.68569728 0.00050703
   Al       18.74386140 3.20089728 0.00050703
   Al       10.24798874 8.10600000 0.00050703
   Al       21.47997269 1.62120000 0.00050703
   Al       9.33594613 9.68569728 2.53553062
   Al       20.56793008 3.20089728 2.53553062
   Al       7.51192794 0.04150272 0.00050703
   Al       18.74384399 6.52630272 0.00050703
   Al       6.59988533 1.62120000 2.53553062
   Al       17.83180138 8.10600000 2.53553062
   Al       9.33599662 0.04150272 2.53553062
   Al       20.56791267 6.52630272 2.53553062
   Al       7.51187745 9.68569728 5.07075702
   Al       18.74386140 3.20089728 5.07075702
   Al       10.24798874 8.10600000 5.07075702
   Al       21.47997269 1.62120000 5.07075702
   Al       9.33594613 9.68569728 7.60578062
   Al       20.56793008 3.20089728 7.60578062
   Al       7.51192794 0.04150272 5.07075702
   Al       18.74384399 6.52630272 5.07075702
   Al       6.59988533 1.62120000 7.60578062
   Al       17.83180138 8.10600000 7.60578062
   Al       9.33599662 0.04150272 7.60578062
   Al       20.56791267 6.52630272 7.60578062
   N          7.54377647 9.63018739 1.90489292
   N       18.77576043 3.14538739 1.90489292
   N          6.55198629 11.34840000 4.63136916
   N       17.78397025 4.86360000 4.63136916
   N       10.18396662 8.10600000 1.90489292
   N       21.41595058 1.62120000 1.90489292
   N          9.30382304 9.63018739 4.43991652
   N       20.53580699 3.14538739 4.43991652
   N          7.54405103 0.09701261 1.90489292
   N       18.77596707 6.58181261 1.90489292
   N          6.66390745 1.62120000 4.43991652
   N       17.89582349 8.10600000 4.43991652
   N       10.29581987 11.34840000 2.09634557
   N       21.52780382 4.86360000 2.09634557
   N          9.30409759 0.09701261 4.43991652
   N       20.53601364 6.58181261 4.43991652
   N          7.54377647 9.63018739 6.97514292
   N       18.77576043 3.14538739 6.97514292
   N          6.55198629 11.34840000 9.70161916
   N       17.78397025 4.86360000 9.70161916
   N       10.18396662 8.10600000 6.97514292
   N       21.41595058 1.62120000 6.97514292
   N          9.30382304 9.63018739 9.51016652
   N       20.53580699 3.14538739 9.51016652
   N          7.54405103 0.09701261 6.97514292
   N       18.77596707 6.58181261 6.97514292
   N          6.66390745 1.62120000 9.51016652
   N       17.89582349 8.10600000 9.51016652
   N       10.29581987 11.34840000 7.16659556
   N       21.52780382 4.86360000 7.16659556
   N          9.30409759 0.09701261 9.51016652
   N       20.53601364 6.58181261 9.51016652
   Sc       6.55198629 11.34840000 2.47063142
   Sc       17.78397025 4.86360000 2.47063142
   Sc       10.29581987 11.34840000 10.07580361
   Sc       21.52780382 4.86360000 10.07580361
   Sc       6.55198629 11.34840000 7.54088142
   Sc       17.78397025 4.86360000 7.54088142
   Sc       10.29581987 11.34840000 5.00555361
   Sc       21.52780382 4.86360000 5.00555361
   Al       1.89591942 6.44329728 0.00050703
   Al       13.12783547 12.92809728 0.00050703
   Al       4.63203071 4.86360000 0.00050703
   Al       15.86394676 11.34840000 0.00050703
   Al       3.71998810 6.44329728 2.53553062
   Al       14.95190415 12.92809728 2.53553062
   Al       1.89590201 9.76870272 0.00050703
   Al       13.12788597 3.28390272 0.00050703
   Al       0.98385940 11.34840000 2.53553062
   Al       12.21584335 4.86360000 2.53553062
   Al       3.71997069 9.76870272 2.53553062
   Al       14.95195465 3.28390272 2.53553062
   Al       1.89591942 6.44329728 5.07075702
   Al       13.12783547 12.92809728 5.07075702
   Al       4.63203071 4.86360000 5.07075702
   Al       15.86394676 11.34840000 5.07075702
   Al       3.71998810 6.44329728 7.60578062
   Al       14.95190415 12.92809728 7.60578062
   Al       1.89590201 9.76870272 5.07075702
   Al       13.12788597 3.28390272 5.07075702
   Al       0.98385940 11.34840000 7.60578062
   Al       12.21584335 4.86360000 7.60578062
   Al       3.71997069 9.76870272 7.60578062
   Al       14.95195465 3.28390272 7.60578062
   N          1.92804309 6.38778739 1.90489292
   N       13.15995914 12.87258739 1.90489292
   N          0.93602827 8.10600000 4.63136916
   N       12.16801222 1.62120000 4.63136916
   N          4.56800860 4.86360000 1.90489292
   N       15.79992464 11.34840000 1.90489292
   N          3.68786502 6.38778739 4.43991652
   N       14.91978106 12.87258739 4.43991652
   N          1.92802510 9.82421261 1.90489292
   N       13.16000905 3.33941261 1.90489292
   N          1.04788151 11.34840000 4.43991652
   N       12.27986547 4.86360000 4.43991652
   N          4.67986184 8.10600000 2.09634557
   N       15.91184580 1.62120000 2.09634557
   N          3.68807166 9.82421261 4.43991652
   N       14.92005562 3.33941261 4.43991652
   N          1.92804309 6.38778739 6.97514292
   N       13.15995914 12.87258739 6.97514292
   N          0.93602827 8.10600000 9.70161916
   N       12.16801222 1.62120000 9.70161916
   N          4.56800860 4.86360000 6.97514292
   N       15.79992464 11.34840000 6.97514292
   N          3.68786502 6.38778739 9.51016652
   N       14.91978106 12.87258739 9.51016652
   N          1.92802510 9.82421261 6.97514292
   N       13.16000905 3.33941261 6.97514292
   N          1.04788151 11.34840000 9.51016652
   N       12.27986547 4.86360000 9.51016652
   N          4.67986184 8.10600000 7.16659556
   N       15.91184580 1.62120000 7.16659556
   N          3.68807166 9.82421261 9.51016652
   N       14.92005562 3.33941261 9.51016652
   Sc       0.93602827 8.10600000 2.47063142
   Sc       12.16801222 1.62120000 2.47063142
   Sc       4.67986184 8.10600000 10.07580361
   Sc       15.91184580 1.62120000 10.07580361
   Sc       0.93602827 8.10600000 7.54088142
   Sc       12.16801222 1.62120000 7.54088142
   Sc       4.67986184 8.10600000 5.00555361
   Sc       15.91184580 1.62120000 5.00555361
   Al       7.51191140 3.20089728 0.00050703
   Al       18.74382745 9.68569728 0.00050703
   Al       10.24802269 1.62120000 0.00050703
   Al       21.47993874 8.10600000 0.00050703
   Al       9.33598008 3.20089728 2.53553062
   Al       20.56789613 9.68569728 2.53553062
   Al       7.51189399 6.52630272 0.00050703
   Al       18.74387794 0.04150272 0.00050703
   Al       6.59985138 8.10600000 2.53553062
   Al       17.83183533 1.62120000 2.53553062
   Al       9.33596267 6.52630272 2.53553062
   Al       20.56794662 0.04150272 2.53553062
   Al       7.51191140 3.20089728 5.07075702
   Al       18.74382745 9.68569728 5.07075702
   Al       10.24802269 1.62120000 5.07075702
   Al       21.47993874 8.10600000 5.07075702
   Al       9.33598008 3.20089728 7.60578062
   Al       20.56789613 9.68569728 7.60578062
   Al       7.51189399 6.52630272 5.07075702
   Al       18.74387794 0.04150272 5.07075702
   Al       6.59985138 8.10600000 7.60578062
   Al       17.83183533 1.62120000 7.60578062
   Al       9.33596267 6.52630272 7.60578062
   Al       20.56794662 0.04150272 7.60578062
   N          7.54381043 3.14538739 1.90489292
   N       18.77572647 9.63018739 1.90489292
   N          6.55202025 4.86360000 4.63136916
   N       17.78393629 11.34840000 4.63136916
   N       10.18400058 1.62120000 1.90489292
   N       21.41591662 8.10600000 1.90489292
   N          9.30385699 3.14538739 4.43991652
   N       20.53577304 9.63018739 4.43991652
   N          7.54401707 6.58181261 1.90489292
   N       18.77600103 0.09701261 1.90489292
   N          6.66387349 8.10600000 4.43991652
   N       17.89585745 1.62120000 4.43991652
   N       10.29585382 4.86360000 2.09634557
   N       21.52776987 11.34840000 2.09634557
   N          9.30406364 6.58181261 4.43991652
   N       20.53604759 0.09701261 4.43991652
   N          7.54381043 3.14538739 6.97514292
   N       18.77572647 9.63018739 6.97514292
   N          6.55202025 4.86360000 9.70161916
   N       17.78393629 11.34840000 9.70161916
   N       10.18400058 1.62120000 6.97514292
   N       21.41591662 8.10600000 6.97514292
   N          9.30385699 3.14538739 9.51016652
   N       20.53577304 9.63018739 9.51016652
   N          7.54401707 6.58181261 6.97514292
   N       18.77600103 0.09701261 6.97514292
   N          6.66387349 8.10600000 9.51016652
   N       17.89585745 1.62120000 9.51016652
   N       10.29585382 4.86360000 7.16659556
   N       21.52776987 11.34840000 7.16659556
   N          9.30406364 6.58181261 9.51016652
   N       20.53604759 0.09701261 9.51016652
   Sc       6.55202025 4.86360000 2.47063142
   Sc       17.78393629 11.34840000 2.47063142
   Sc       10.29585382 4.86360000 10.07580361
   Sc       21.52776987 11.34840000 10.07580361
   Sc       6.55202025 4.86360000 7.54088142
   Sc       17.78393629 11.34840000 7.54088142
   Sc       10.29585382 4.86360000 5.00555361
   Sc       21.52776987 11.34840000 5.00555361
   Al       1.89581756 25.89769728 0.00050703
   Al       13.12780151 19.41289728 0.00050703
   Al       4.63192885 24.31800000 0.00050703
   Al       15.86391281 17.83320000 0.00050703
   Al       3.71988624 25.89769728 2.53553062
   Al       14.95187019 19.41289728 2.53553062
   Al       1.89586806 16.25350272 0.00050703
   Al       13.12778410 22.73830272 0.00050703
   Al       0.98382545 17.83320000 2.53553062
   Al       12.21574149 24.31800000 2.53553062
   Al       3.71993674 16.25350272 2.53553062
   Al       14.95185278 22.73830272 2.53553062
   Al       1.89581756 25.89769728 5.07075702
   Al       13.12780151 19.41289728 5.07075702
   Al       4.63192885 24.31800000 5.07075702
   Al       15.86391281 17.83320000 5.07075702
   Al       3.71988624 25.89769728 7.60578062
   Al       14.95187019 19.41289728 7.60578062
   Al       1.89586806 16.25350272 5.07075702
   Al       13.12778410 22.73830272 5.07075702
   Al       0.98382545 17.83320000 7.60578062
   Al       12.21574149 24.31800000 7.60578062
   Al       3.71993674 16.25350272 7.60578062
   Al       14.95185278 22.73830272 7.60578062
   N          1.92794123 25.84218739 1.90489292
   N       13.15992518 19.35738739 1.90489292
   N          0.93599432 14.59080000 4.63136916
   N       12.16791036 21.07560000 4.63136916
   N          4.56790674 24.31800000 1.90489292
   N       15.79989069 17.83320000 1.90489292
   N          3.68776315 25.84218739 4.43991652
   N       14.91974711 19.35738739 4.43991652
   N          1.92799114 16.30901261 1.90489292
   N       13.15990719 22.79381261 1.90489292
   N          1.04784756 17.83320000 4.43991652
   N       12.27976361 24.31800000 4.43991652
   N          4.67982789 14.59080000 2.09634557
   N       15.91174394 21.07560000 2.09634557
   N          3.68803771 16.30901261 4.43991652
   N       14.91995375 22.79381261 4.43991652
   N          1.92794123 25.84218739 6.97514292
   N       13.15992518 19.35738739 6.97514292
   N          0.93599432 14.59080000 9.70161916
   N       12.16791036 21.07560000 9.70161916
   N          4.56790674 24.31800000 6.97514292
   N       15.79989069 17.83320000 6.97514292
   N          3.68776315 25.84218739 9.51016652
   N       14.91974711 19.35738739 9.51016652
   N          1.92799114 16.30901261 6.97514292
   N       13.15990719 22.79381261 6.97514292
   N          1.04784756 17.83320000 9.51016652
   N       12.27976361 24.31800000 9.51016652
   N          4.67982789 14.59080000 7.16659556
   N       15.91174394 21.07560000 7.16659556
   N          3.68803771 16.30901261 9.51016652
   N       14.91995375 22.79381261 9.51016652
   Sc       0.93599432 14.59080000 2.47063142
   Sc       12.16791036 21.07560000 2.47063142
   Sc       4.67982789 14.59080000 10.07580361
   Sc       15.91174394 21.07560000 10.07580361
   Sc       0.93599432 14.59080000 7.54088142
   Sc       12.16791036 21.07560000 7.54088142
   Sc       4.67982789 14.59080000 5.00555361
   Sc       15.91174394 21.07560000 5.00555361
   Al       7.51180954 22.65529728 0.00050703
   Al       18.74379349 16.17049728 0.00050703
   Al       10.24792083 21.07560000 0.00050703
   Al       21.47990478 14.59080000 0.00050703
   Al       9.33587822 22.65529728 2.53553062
   Al       20.56786217 16.17049728 2.53553062
   Al       7.51186003 13.01110272 0.00050703
   Al       18.74377608 19.49590272 0.00050703
   Al       6.59981742 14.59080000 2.53553062
   Al       17.83173347 21.07560000 2.53553062
   Al       9.33592871 13.01110272 2.53553062
   Al       20.56784476 19.49590272 2.53553062
   Al       7.51180954 22.65529728 5.07075702
   Al       18.74379349 16.17049728 5.07075702
   Al       10.24792083 21.07560000 5.07075702
   Al       21.47990478 14.59080000 5.07075702
   Al       9.33587822 22.65529728 7.60578062
   Al       20.56786217 16.17049728 7.60578062
   Al       7.51186003 13.01110272 5.07075702
   Al       18.74377608 19.49590272 5.07075702
   Al       6.59981742 14.59080000 7.60578062
   Al       17.83173347 21.07560000 7.60578062
   Al       9.33592871 13.01110272 7.60578062
   Al       20.56784476 19.49590272 7.60578062
   N          7.54370857 22.59978739 1.90489292
   N       18.77569252 16.11498739 1.90489292
   N          6.55191838 24.31800000 4.63136916
   N       17.78390234 17.83320000 4.63136916
   N       10.18389871 21.07560000 1.90489292
   N       21.41588267 14.59080000 1.90489292
   N          9.30375513 22.59978739 4.43991652
   N       20.53573909 16.11498739 4.43991652
   N          7.54398312 13.06661261 1.90489292
   N       18.77589917 19.55141261 1.90489292
   N          6.66383954 14.59080000 4.43991652
   N       17.89575558 21.07560000 4.43991652
   N       10.29575196 24.31800000 2.09634557
   N       21.52773591 17.83320000 2.09634557
   N          9.30402969 13.06661261 4.43991652
   N       20.53594573 19.55141261 4.43991652
   N          7.54370857 22.59978739 6.97514292
   N       18.77569252 16.11498739 6.97514292
   N          6.55191838 24.31800000 9.70161916
   N       17.78390234 17.83320000 9.70161916
   N       10.18389871 21.07560000 6.97514292
   N       21.41588267 14.59080000 6.97514292
   N          9.30375513 22.59978739 9.51016652
   N       20.53573909 16.11498739 9.51016652
   N          7.54398312 13.06661261 6.97514292
   N       18.77589917 19.55141261 6.97514292
   N          6.66383954 14.59080000 9.51016652
   N       17.89575558 21.07560000 9.51016652
   N       10.29575196 24.31800000 7.16659556
   N       21.52773591 17.83320000 7.16659556
   N          9.30402969 13.06661261 9.51016652
   N       20.53594573 19.55141261 9.51016652
   Sc       6.55191838 24.31800000 2.47063142
   Sc       17.78390234 17.83320000 2.47063142
   Sc       10.29575196 24.31800000 10.07580361
   Sc       21.52773591 17.83320000 10.07580361
   Sc       6.55191838 24.31800000 7.54088142
   Sc       17.78390234 17.83320000 7.54088142
   Sc       10.29575196 24.31800000 5.00555361
   Sc       21.52773591 17.83320000 5.00555361
   Al       1.89585151 19.41289728 0.00050703
   Al       13.12776756 25.89769728 0.00050703
   Al       4.63196281 17.83320000 0.00050703
   Al       15.86387885 24.31800000 0.00050703
   Al       3.71992019 19.41289728 2.53553062
   Al       14.95183624 25.89769728 2.53553062
   Al       1.89583410 22.73830272 0.00050703
   Al       13.12781806 16.25350272 0.00050703
   Al       0.98379149 24.31800000 2.53553062
   Al       12.21577545 17.83320000 2.53553062
   Al       3.71990278 22.73830272 2.53553062
   Al       14.95188674 16.25350272 2.53553062
   Al       1.89585151 19.41289728 5.07075702
   Al       13.12776756 25.89769728 5.07075702
   Al       4.63196281 17.83320000 5.07075702
   Al       15.86387885 24.31800000 5.07075702
   Al       3.71992019 19.41289728 7.60578062
   Al       14.95183624 25.89769728 7.60578062
   Al       1.89583410 22.73830272 5.07075702
   Al       13.12781806 16.25350272 5.07075702
   Al       0.98379149 24.31800000 7.60578062
   Al       12.21577545 17.83320000 7.60578062
   Al       3.71990278 22.73830272 7.60578062
   Al       14.95188674 16.25350272 7.60578062
   N          1.92797518 19.35738739 1.90489292
   N       13.15989123 25.84218739 1.90489292
   N          0.93596036 21.07560000 4.63136916
   N       12.16794432 14.59080000 4.63136916
   N          4.56794069 17.83320000 1.90489292
   N       15.79985674 24.31800000 1.90489292
   N          3.68779711 19.35738739 4.43991652
   N       14.91971315 25.84218739 4.43991652
   N          1.92795719 22.79381261 1.90489292
   N       13.15994114 16.30901261 1.90489292
   N          1.04781361 24.31800000 4.43991652
   N       12.27979756 17.83320000 4.43991652
   N          4.67979394 21.07560000 2.09634557
   N       15.91177789 14.59080000 2.09634557
   N          3.68800375 22.79381261 4.43991652
   N       14.91998771 16.30901261 4.43991652
   N          1.92797518 19.35738739 6.97514292
   N       13.15989123 25.84218739 6.97514292
   N          0.93596036 21.07560000 9.70161916
   N       12.16794432 14.59080000 9.70161916
   N          4.56794069 17.83320000 6.97514292
   N       15.79985674 24.31800000 6.97514292
   N          3.68779711 19.35738739 9.51016652
   N       14.91971315 25.84218739 9.51016652
   N          1.92795719 22.79381261 6.97514292
   N       13.15994114 16.30901261 6.97514292
   N          1.04781361 24.31800000 9.51016652
   N       12.27979756 17.83320000 9.51016652
   N          4.67979394 21.07560000 7.16659556
   N       15.91177789 14.59080000 7.16659556
   N          3.68800375 22.79381261 9.51016652
   N       14.91998771 16.30901261 9.51016652
   Sc       0.93596036 21.07560000 2.47063142
   Sc       12.16794432 14.59080000 2.47063142
   Sc       4.67979394 21.07560000 10.07580361
   Sc       15.91177789 14.59080000 10.07580361
   Sc       0.93596036 21.07560000 7.54088142
   Sc       12.16794432 14.59080000 7.54088142
   Sc       4.67979394 21.07560000 5.00555361
   Sc       15.91177789 14.59080000 5.00555361
   Al       7.51184349 16.17049728 0.00050703
   Al       18.74375954 22.65529728 0.00050703
   Al       10.24795478 14.59080000 0.00050703
   Al       21.47987083 21.07560000 0.00050703
   Al       9.33591217 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
   &PRINT
      &RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost
      &END RESTART
   &END PRINT
&END SCF
#    &PRINT
#    &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
&PRINT
   &PROGRAM_RUN_INFO
      &EACH
      MD    1 #Output frequency of MD information, 0 means never
      &END EACH
   &END PROGRAM_RUN_INFO
&END PRINT
  &END MD
  &PRINT
&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

zhenjun · 发表于 Post on 2025-5-30 18:33:53

Aletyx 发表于 2025-5-29 17:28
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）。

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，

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[CP2K] cp2k对铁电体施加电场求助

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