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标题: 求助在使用lammps计算原子受力和cp2k计算出的原子受力为什么相差很远？ [打印本页]

作者
Author: buct_hjh 时间: 2020-3-24 10:57
标题: 求助在使用lammps计算原子受力和cp2k计算出的原子受力为什么相差很远？
在npt系综下用lammps跑了64个水，dump出了其中一步的192个原子的每个原子的坐标(xu yu zu)和受力再用cp2k使用之前lammps跑出来的坐标作为输入文件，计算原子受力，发现和lammps跑出来的受力相差很大。
不知道原因何在？
cp2k的输入文件如下：

&GLOBAL
  PROJECT H2O_64
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&KIND H
   ELEMENT H
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q1
&END
&KIND O
   ELEMENT  O
   BASIS_SET DZVP-GTH-PBE
   POTENTIAL GTH-PBE-q6
&END
&CELL
   A 12.50000000 0.000000000 0.00000000
   B 0.00000000  12.500000000 0.00000000
   C 0.00000000  0.000000000 12.50000000
&END CELL
&COORD
...............
&END COORD
  &END SUBSYS
  &DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&QS
   EPS_DEFAULT 1.0E-10
&END QS
&MGRID
   NGRIDS 4
   CUTOFF 300
   REL_CUTOFF 60
&END MGRID
&XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
&END XC
&SCF
   SCF_GUESS ATOMIC
   EPS_SCF 1.0E-7
   MAX_SCF 250
   &DIAGONALIZATION  ON
      ALGORITHM STANDARD
   &END DIAGONALIZATION
   &MIXING
      METHOD BROYDEN_MIXING
      ALPHA 0.4
      NBROYDEN 8
   &END MIXING
&END SCF
  &END DFT
  &PRINT
&FORCES ON
&END FORCES
  &END PRINT
&END FORCE_EVAL

cp2k输出的原子的力:

   X             Y             Z
  -0.01180416 -0.00947433    0.00009280
0.00461240    0.00693771    0.01405241
0.00649282    0.00608651 -0.00471809
  -0.00882626    0.00244431    0.01029087
0.01144248 -0.00331861 -0.00479179
  -0.00808270    0.00514814    0.00445578
0.02276698    0.01463376 -0.01567918
  -0.01472958    0.00415853 -0.00640857
0.00274844 -0.00177449    0.00983559
0.00272448    0.00697559 -0.00699033
0.01592336    0.00905169    0.00280767
  -0.00633229 -0.01531366    0.00488902
  -0.02415738 -0.01541519 -0.01855988
0.00787147 -0.00610572    0.00389036
  -0.01333128 -0.00675795    0.01151267
0.01948978 -0.02261788 -0.01462103
  -0.02238749 -0.01308302    0.00238998
  -0.01095713    0.00859275    0.00501313
0.02911774 -0.00173706 -0.01483974
0.00495808 -0.00206518 -0.00404993
  -0.01458444 -0.00168715    0.01086497
0.03162778    0.00590188    0.00462930
  -0.00508093 -0.00352300 -0.01384917
0.00624191    0.01301030 -0.00848451
  -0.03064773 -0.01396991    0.00213121
0.00564104 -0.00822721    0.01573560
  -0.00009717 -0.00604705 -0.01120183
0.00382015    0.02132859    0.00188041
0.01095801 -0.01993392 -0.00015673
  -0.00849245    0.00751349 -0.00611196
  -0.00441125 -0.00512583 -0.01080087
  -0.01123964 -0.01167021    0.00073713
0.01092550    0.00482001    0.01223057
0.11758795    0.01885645    0.03341615
0.00001769 -0.01639019    0.00754579
0.00265773    0.01030622 -0.00398979
  -0.06806217 -0.02703850 -0.05637410
  -0.00630899 -0.02132593 -0.00906896
  -0.00145728    0.01349754    0.00183068
  -0.02254602    0.05880270 -0.01149041
0.01342575    0.00744906    0.00712321
  -0.00931994    0.00788021 -0.00291137
  -0.00459316    0.01178283 -0.00603818
  -0.00577463    0.01343656    0.00122575
0.01385297 -0.00711531    0.00316190
  -0.00880731 -0.00280822    0.01171904
  -0.00510567    0.00644322    0.00026523
0.01080895    0.00208982 -0.00802652
  -0.01457090    0.01893133    0.01989240
  -0.00044172 -0.00442618 -0.00172554
0.00699484 -0.00221584 -0.01144351
  -0.00987601    0.02086276 -0.00689639
0.00402554 -0.00524899 -0.00749164
  -0.00250286 -0.00597626    0.00897151
  -0.01333811    0.04793792    0.01640693
  -0.02172706 -0.00961964 -0.00095669
0.00585735 -0.00158146    0.00171751
0.06191148    0.03737715    0.03782585
0.02448239 -0.02261070    0.01384988
  -0.00115778    0.00107981 -0.00935772
  -0.01568526 -0.00266745    0.01001606
0.00666023 -0.00601678    0.00354292
0.00116816    0.00171566 -0.01088657
  -0.00205349    0.02589269 -0.00357042
0.00133602    0.01291006    0.01860647
0.00146528 -0.01314921 -0.01157843
  -0.00240382 -0.01065305    0.00577251
0.00435775 -0.01092002    0.00742344
0.00174918    0.01164058 -0.01095139
0.01807938    0.02386804    0.01500136
0.00174947 -0.00506651 -0.01409610
0.01179033 -0.00626753    0.01078291
0.00015313 -0.03029781    0.01605678
0.01772987    0.00103671 -0.01344518
  -0.01210939    0.00832150    0.01169189
  -0.02603242    0.00238003 -0.00120027
0.00549580    0.00644885 -0.00329876
0.00397316 -0.00134304    0.01097614
  -0.00585222    0.00197533 -0.00076329
  -0.00255742 -0.00780377    0.00287132
0.01154066    0.00786834    0.00503495
  -0.00190869 -0.00307569    0.01445035
0.01177281 -0.00161277 -0.00358145
  -0.00294304    0.00529393 -0.00779288
  -0.01328258    0.00313530    0.00255141
  -0.00679958 -0.01102164 -0.00058409
0.01579795    0.00584884 -0.00823377
0.01900272    0.01470881    0.01547170
  -0.00545435 -0.00206689    0.00841694
  -0.00056911 -0.00619195 -0.01073551
  -0.01970777    0.01457995    0.01085824
  -0.01159988    0.00647203 -0.00281798
0.00125754    0.00873239 -0.01063460
0.01537396 -0.01506806 -0.01308392
  -0.00330130 -0.00414615 -0.00161052
  -0.00361306    0.00033505    0.00367627
  -0.00582276 -0.01582990    0.01629726
0.00656337 -0.00412545    0.01198411
  -0.00737124 -0.01522744 -0.01086291
0.00225676 -0.00497153    0.00322452
  -0.00213346    0.00966229    0.00903019
  -0.00381205 -0.00387392 -0.01089281
0.00034200 -0.00150554 -0.02740168
0.00129765    0.00661299    0.01498111
  -0.00501445 -0.00432241    0.00869826
  -0.07717324    0.02982794 -0.03743347
  -0.00469977 -0.01053566 -0.02055699
  -0.01271928    0.02096625 -0.01428546
  -0.00109373 -0.00087692 -0.01684590
  -0.01456214    0.01601233    0.00324538
  -0.00453501 -0.00151509    0.00769697
0.03180975 -0.05488362    0.00689544
  -0.00702730 -0.00808480    0.00578228
0.01093701    0.00178877 -0.00682626
0.00393113 -0.00668527 -0.00447867
  -0.01122583 -0.00977128    0.01765771
0.01375475    0.00501745 -0.01478636
  -0.01021932 -0.00561137    0.00393286
0.00721335    0.00084762 -0.00172045
  -0.00255564    0.00576576 -0.00831212
  -0.02661427 -0.01799092    0.02427396
  -0.00639004 -0.00300647    0.00722896
0.01728982 -0.01038121    0.00011497
0.00806311 -0.00717911 -0.00510678
  -0.01132501    0.00474118    0.00979919
0.02446933 -0.00587237 -0.00535973
  -0.02686773    0.04791514 -0.02575837
  -0.02649585    0.01042376    0.02105699
0.00158272 -0.01247085    0.01077030
  -0.01226123 -0.02554698 -0.01148727
0.01514330    0.00330346    0.00975083
  -0.00141478    0.01149877 -0.00221237
0.00958976    0.01369107    0.00241267
0.00644213    0.00175643    0.00755009
0.00526984 -0.01216759 -0.01070264
0.00791960 -0.00083026    0.00753728
0.00052973    0.00565386 -0.00611887
  -0.01665249 -0.00154672    0.00110883
0.00298006    0.01481557    0.00064993
  -0.01454122 -0.01153507 -0.00312155
  -0.00262985    0.00264206 -0.01035493
  -0.00131639    0.00124169    0.00038285
  -0.00097274    0.00216918 -0.01241947
0.00434852 -0.00780616    0.01758833
  -0.00854574    0.01146388 -0.01257065
0.00108541    0.00304558 -0.00969068
0.00117463 -0.00211640    0.01255743
0.00516930    0.01803012    0.00579198
0.00056173 -0.00741113 -0.00586216
0.00073791    0.00115723    0.00009979
  -0.00715272 -0.01332519    0.01792602
  -0.00281015    0.01617981 -0.00290244
0.00657475 -0.00293029 -0.00677529
0.00439069    0.01210093    0.00439227
0.00076360    0.01299325 -0.01672909
0.00385338 -0.01495694    0.01227926
0.00458475 -0.00277093    0.00431398
0.00279207 -0.00880956 -0.00933793
0.00712268 -0.00132197    0.01067710
0.01584112 -0.01861134    0.00997228
  -0.00947918    0.01339478    0.00278743
0.00354137    0.01261230    0.00033015
  -0.00594440 -0.00358586    0.00923135
0.00192318    0.02437785    0.00252102
0.00786701 -0.01548325 -0.00559437
  -0.00081658 -0.00877708    0.00680610
0.00980689    0.00923437 -0.01593478
  -0.00547265 -0.01300730    0.00594859
  -0.01488152    0.02544242 -0.00712882
0.00706766 -0.00250093 -0.01156639
  -0.00103359    0.00336471    0.00410150
0.00156369    0.00393068    0.02486820
  -0.01345908    0.00379526 -0.00595106
0.01443559 -0.00594145 -0.01338414
  -0.00268902    0.00195484 -0.01775579
0.01185149 -0.00001909    0.01939741
0.00537589    0.00250343 -0.00929112
0.00007731 -0.00989971    0.01147798
0.00611378 -0.01010926    0.00501681
  -0.00108038    0.00448881 -0.01400871
0.00519952 -0.05603702    0.00955577
0.01564605 -0.00898920 -0.02142320
0.00632408    0.01104275    0.01115407
  -0.01596078    0.00988344    0.01092374
0.01215853    0.00714692 -0.00969817
  -0.01276528 -0.01752589 -0.00121301
0.00237597 -0.00648959 -0.00006821
0.00396172    0.01283218 -0.00038003
0.00478881 -0.02547039 -0.00167158
  -0.00094063    0.00786152    0.00267421
0.00571947 -0.00297622    0.00421074
  -0.00395976    0.00516708 -0.00765990

lammps输出的坐标和力(xu yu zu fx fy fz)
O -16.6727 4.90644 9.97526 -8.43476 10.3694 -6.05623
H -17.2627 4.98481 9.17172 0.795288 -2.85024 -0.928224
H -15.9941 5.6409 9.96342 -4.33983 3.31827 -0.675561
O -46.8824 9.18247 -17.6343 -9.08555 1.32739 -9.93931
H -47.8476 9.44373 -17.6409 0.803344 2.11652 2.42756
H -46.3145 10.0054 -17.6164 2.43023 -2.96208 4.90625
O 11.7666 48.2451 10.2128 11.0679 10.6847 -6.67194
H 12.4475 48.6072 10.8493 -2.94097 4.73048 0.185431
H 11.3787 47.4014 10.584 3.39866 -0.333681 -0.604447
O 12.0613 2.93749 15.6814 -2.38269 1.34074 -10.8866
H 11.8771 2.06963 16.1428 0.623832 2.01382 1.08363
H 12.9889 2.92621 15.308 1.86364 1.65372 6.1888
O 21.8323 13.0695 48.511 0.0291541 8.16173 -2.96578
H 22.4872 13.1071 49.2657 -0.393063 2.55866 -0.313702
H 21.506 12.1309 48.3993 5.70589 0.403478 -1.28578
O -42.1592 -34.7397 6.12957 1.9456 6.57305 -9.09347
H -41.1858 -34.9536 6.04798 0.486839 2.92014 1.36525
H -42.5597 -34.6556 5.2171 1.75372 -0.801974 -1.09384
O 51.0645 74.7064 6.04609 5.11472 -0.438576 2.48253
H 50.6818 73.9293 6.5458 -3.51216 0.756738 -1.87893
H 51.585 75.2836 6.67528 -5.0359 0.312711 1.96927
O 60.5049 51.0327 -73.9551 5.69554 -3.02122 1.01924
H 59.6216 50.6923 -73.6328 1.02416 0.781162 -1.95215
H 60.8327 51.7469 -73.3366 0.108649 -0.936273 -0.392105
O 1.63028 -52.9204 24.4065 0.420322 -2.65462 -1.12845
H 0.642172 -52.8721 24.2605 1.08884 1.89086 0.130493
H 1.81496 -53.1718 25.3566 -0.484048 0.672959 -0.917374
O -6.2404 -2.33545 -44.113 1.50522 -1.53108 4.87876
H -6.84192 -1.96309 -43.4062 -1.19213 -1.69708 -0.974827
H -5.92945 -1.59568 -44.7096 -3.66517 -1.51267 -1.40472
O -7.38607 -17.9939 -8.59357 1.10551 6.69057 -1.34793
H -8.16983 -17.3961 -8.42511 0.661365 0.714543 0.716299
H -6.75784 -17.9466 -7.81698 2.18982 1.40394 -2.99298
O 103.434 53.8533 16.3231 -1.43495 6.46706 -9.6344
H 103.656 54.7423 15.9229 0.574616 -1.53713 7.16078
H 103.256 53.963 17.3011 -3.36556 -10.786 -0.820116
O -2.01459 -20.3519 29.7543 0.81434 8.57526 -3.3105
H -2.21333 -21.148 30.3259 1.56564 3.1358 3.84504
H -1.36337 -20.6086 29.0401 0.423683 -1.77483 1.10857
O 6.93048 44.4607 -68.858 -6.86998 11.52 -2.43762
H 6.46213 45.3321 -69.004 4.50512 0.136212 0.408457
H 7.91948 44.6083 -68.8664 -1.88105 -4.23071 0.334753
O 1.81201 20.6607 -10.3273 -3.05446 12.8652 4.69933
H 1.29857 19.803 -10.356 8.09242 -1.79369 -2.43428
H 2.20854 20.7815 -9.41726 1.14326 -0.448576 -2.36192
O -57.2683 23.3186 -16.8895 8.51216 6.39178 1.69349
H -56.8704 24.2235 -17.0411 0.165692 0.345641 -0.65392
H -57.4617 23.1984 -15.9158 -1.74813 2.37112 -0.839222
O -9.85299 38.2063 -27.1585 -3.10215 3.05987 -2.45784
H -9.48669 39.1063 -26.9221 -0.536085 0.313431 -0.611279
H -10.6352 38 -26.5707 4.3043 -2.97158 3.94217
O -43.7367 13.6491 7.80656 -16.0532 -6.04596 1.20747
H -43.1704 14.1159 7.12723 -0.840212 -4.77419 1.726
H -43.5139 13.9926 8.71892 4.11976 -4.27066 -0.203319
O -44.1901 -4.27664 -16.2857 2.68867 -0.858206 3.06912
H -43.4159 -4.64127 -16.803 -1.96566 -0.668346 -1.06937
H -44.3641 -3.33293 -16.567 -2.86412 -2.61731 -2.41935
O 43.4357 6.72047 13.3587 -8.65173 -7.8148 1.48991
H 43.281 6.53551 14.3292 -0.948764 7.94119 1.49384
H 42.6626 7.2368 12.9904 5.99683 2.97763 -3.20455
O -19.1992 -10.7883 -24.8109 6.11633 2.57708 -7.29312
H -19.3051 -9.82567 -25.06 3.14679 1.53843 5.08262
H -20.0172 -11.0994 -24.3271 1.01546 0.502934 0.656141
O -12.3692 -30.834 -42.4986 4.30097 2.9747 2.2358
H -11.872 -30.7861 -41.6323 0.104291 0.679036 -0.193638
H -12.615 -29.9106 -42.7934 -1.70477 -2.16652 0.404031
O 26.1739 17.9295 -32.2664 1.69113 -0.328158 -3.77172
H 26.9934 17.5689 -31.8209 -1.74827 -3.8024 -1.74158
H 25.3964 17.8586 -31.6416 2.80831 6.00937 0.927606
O 40.1993 -10.5991 7.78922 1.34802 -11.6464 -14.1305
H 39.9867 -10.9948 8.68265 0.368956 7.61074 0.93719
H 41.0999 -10.9151 7.49057 3.41671 4.99924 7.00492
O 37.9952 -12.1474 -25.2028 -9.22216 -6.65097 -2.64622
H 38.4461 -12.6757 -24.4833 1.07794 1.95527 -0.28822
H 37.1345 -11.7765 -24.8542 2.7192 4.21237 1.45145
O -12.3775 35.7279 -5.07601 4.72661 1.27818 13.2046
H -13.1265 35.2105 -5.48981 5.9711 -4.9437 -2.22486
H -12.4216 35.6401 -4.08085 -5.04742 2.35463 -1.0784
O 4.56611 32.6581 -26.0188 0.109188 -0.162433 -0.306081
H 3.7694 33.2475 -26.1522 -1.11908 -1.69252 2.30264
H 5.02626 32.5162 -26.8952 -1.75538 2.54253 -0.613932
O 36.5205 -39.325 15.7528 0.105664 -0.472139 8.98162
H 35.578 -39.5494 16.0005 -1.60912 -0.266632 -8.70216
H 36.9265 -40.0925 15.2566 2.37413 4.02925 -2.25745
O -5.47596 1.6814 47.658 -1.63274 -2.84699 -0.975596
H -4.61944 1.18927 47.5025 0.707031 2.06047 6.32043
H -5.73913 1.59697 48.619 -1.93334 0.455147 -4.68075
O -18.0778 17.1636 82.4884 8.48204 1.08666 -0.0271131
H -17.784 16.2659 82.1598 -2.98382 -0.0097772 -2.3018
H -18.3761 17.7209 81.7135 0.451362 2.67302 2.44639
O -29.3151 54.0138 -60.8446 7.41549 -4.00935 2.35505
H -29.8927 54.4622 -61.5267 -1.52608 2.72673 4.68758
H -28.69 53.3809 -61.3013 -1.83743 2.17102 -3.36322
O 75.8105 -20.667 -24.5461 8.42335 -0.0566286 -4.57522
H 74.9182 -20.3974 -24.908 -1.08963 -6.09464 -0.329028
H 76.3627 -21.0615 -25.2806 2.90391 3.91235 0.196051
O -30.704 -21.9527 28.2785 8.88801 -5.20089 12.1617
H -29.9666 -21.3914 27.9026 -5.84705 -0.533613 -7.89277
H -31.5355 -21.4026 28.3554 -1.68178 -4.01628 2.20663
O -6.12997 -38.1627 24.7969 0.925461 -4.70678 -4.31644
H -6.82738 -38.6889 24.3103 -2.45152 2.25456 1.4373
H -6.41333 -37.2053 24.8528 2.13151 -0.69545 4.78155
O 0.741089 -6.48478 14.9644 -3.59135 -2.14818 4.94532
H 0.862963 -6.68425 15.9367 0.712856 -2.21894 -1.91665
H 1.04919 -7.26674 14.4225 -1.74797 2.04275 -3.13007
O -45.5886 60.775 -39.2054 -2.53582 -9.51074 -11.3116
H -45.7703 61.7005 -39.5375 -3.77702 2.09519 9.03008
H -46.4539 60.3214 -38.9922 2.58283 -2.06083 5.95178
O -43.6299 16.8143 -63.0725 -4.4531 -1.21588 -3.01245
H -42.7986 16.9061 -63.6207 -3.94522 -1.88969 -3.48731
H -43.8754 17.704 -62.6877 2.6759 -0.936977 0.405726
O 28.2999 28.9997 -31.0376 3.54162 1.37086 3.47654
H 28.6041 29.5091 -30.2326 -5.99938 3.85805 -0.374189
H 28.0571 28.0673 -30.7698 -1.12321 1.3828 2.68577
O -72.0341 -59.1458 64.9746 -0.552565 4.69499 8.92889
H -72.2281 -59.0639 63.9971 -1.03417 4.48028 4.53496
H -71.348 -58.467 65.2364 -0.132489 -1.30453 4.41965
O -15.5522 6.31684 40.4599 2.54401 3.45748 3.24622
H -15.0093 5.84752 41.1563 -2.38732 -2.51388 -0.469787
H -16.1816 5.6669 40.0339 1.97539 2.57381 -4.4965
O 28.19 -70.8785 48.252 4.01492 8.87368 1.25408
H 29.1471 -70.7547 48.5139 -1.31545 1.59038 1.21501
H 27.9158 -70.1423 47.6332 -0.967818 -2.49058 -1.91392
O 40.6907 -35.9618 42.0131 -0.848248 -0.863745 -3.62981
H 40.306 -35.1652 41.5468 1.77254 -0.313947 -0.391496
H 39.9724 -36.4217 42.5351 -0.976831 -0.273873 -1.96869
O -31.3654 49.5289 28.9005 1.08407 5.03518 2.03894
H -30.8195 50.2894 28.5488 -0.424876 0.518488 0.376874
H -32.2786 49.8576 29.1414 1.24784 -0.995746 2.00339
O -10.6131 -50.8074 -10.5079 -3.16344 -4.96303 2.54534
H -11.3543 -50.5516 -9.88735 -1.46474 -2.87133 -0.694246
H -10.3854 -51.7721 -10.3754 -0.56373 -0.568046 -3.55383
O 73.2522 45.9585 -26.1622 -4.97324 -8.05439 -1.84087
H 72.7746 45.4823 -26.9005 1.66018 -3.88106 1.40115
H 73.2332 45.396 -25.3356 -2.5079 6.91468 -0.337321
O -50.1967 3.9529 58.8927 -3.92586 -1.18827 4.94952
H -50.3767 2.97018 58.8492 5.24991 -0.191518 -5.45364
H -49.9258 4.2825 57.9883 -0.882328 5.17375 4.63323
O -9.08038 6.07775 -66.3024 1.47005 -1.44033 3.86244
H -9.83196 6.31655 -65.6875 0.828937 1.68385 -1.0199
H -8.45344 6.85301 -66.3793 0.00940913 -0.949636 -0.257153
O -16.1996 9.71583 -16.762 1.39679 -0.214159 1.40913
H -17.1559 9.93305 -16.9578 2.26566 1.7121 -1.88409
H -15.9196 10.1742 -15.9186 -5.11311 -2.72054 -2.64416
O 21.977 6.48463 -5.68408 -7.26854 -3.78229 -3.15246
H 21.1876 6.03567 -5.2654 -0.621095 -0.286035 -3.1167
H 22.4147 5.85699 -6.32786 1.60173 0.883605 1.62424
O 34.9142 68.9518 -65.2776 -6.09523 -10.2564 -0.464218
H 35.4378 68.1151 -65.1166 3.54476 1.71416 -3.18032
H 34.5978 68.9697 -66.226 7.47913 5.60395 -2.18656
O 8.89801 -21.5581 -0.762217 1.36068 0.137857 20.2434
H 8.71197 -22.5185 -0.969799 10.0838 -0.512998 -4.16273
H 8.5213 -20.9814 -1.48711 5.67023 -0.590127 -1.2219
O 11.8295 50.8501 20.8035 -5.12705 -5.12412 12.5541
H 11.4469 50.4918 21.6552 -0.923647 -2.6406 -0.583701
H 12.4233 50.1605 20.3888 -3.56026 1.81291 -2.77365
O 60.7708 -28.3252 6.17421 -0.723358 -11.4803 -3.63935
H 60.8259 -28.0638 5.21055 -1.35315 0.109061 0.304259
H 60.1039 -29.0625 6.28198 -0.892104 5.35852 3.91902
O 34.1303 -28.0924 15.9294 -7.40239 -0.0529348 0.552776
H 33.9852 -29.0637 15.741 1.45968 -0.158904 1.38825
H 33.3218 -27.5743 15.6501 -0.99832 -2.18073 -1.11528
O 11.5691 4.37404 49.1632 -8.90444 0.238195 -9.65875
H 11.6881 4.10387 48.2078 -0.569486 2.83091 -0.953678
H 10.7433 3.94602 49.5303 -1.23859 1.40027 -2.56628
O 11.21 -4.92541 13.4997 0.345569 -3.52693 15.3468
H 10.3227 -5.16595 13.8933 0.190933 -1.47135 -0.582396
H 11.9406 -5.28523 14.08 -2.072 -7.61365 -3.62877
O -17.8426 10.4325 102.269 6.62044 4.9439 -2.58979
H -18.3737 10.8925 102.98 -0.15382 2.17412 -2.69757
H -18.1604 10.7325 101.369 -0.0577568 -6.06951 -0.329539
O 10.2239 -10.1684 -18.728 -12.8777 -11.8826 -6.89984
H 10.3178 -10.6472 -17.8551 8.41148 5.65113 1.11544
H 10.6596 -10.7046 -19.4509 2.86616 1.05629 2.72346
O 15.9253 0.684511 -23.4852 13.3607 -9.12507 -1.66551
H 15.4453 -0.186711 -23.3828 -3.70879 3.26408 -0.50405
H 15.9038 1.18102 -22.6175 -3.91207 2.06139 -2.31813
O -13.1033 -11.7157 -45.4611 0.596621 -7.72588 0.758388
H -13.347 -12.6144 -45.8257 1.22093 0.253148 -1.22313
H -12.2324 -11.7787 -44.9738 -2.49279 -1.03636 2.75747
O 2.49767 -29.1323 -32.6681 1.44001 -5.5614 3.6797
H 2.60791 -28.7528 -31.7495 1.50291 -0.605427 -3.99467
H 2.04128 -30.0201 -32.6093 1.46215 3.12477 2.34792
O 8.51233 12.9299 26.4884 -5.52369 -2.43611 1.61384
H 8.21797 12.0202 26.7814 -0.0368416 0.555027 0.806911
H 7.74585 13.4052 26.0565 -1.02976 0.0542629 2.65936
O 45.7009 -26.4769 -1.6929 -7.65197 -14.1092 4.51117
H 46.1764 -27.2037 -1.19723 0.0388673 -0.426123 -1.13633
H 44.8141 -26.3057 -1.26354 1.71981 0.169332 2.48818
O 13.6534 31.5894 47.779 -1.85129 -4.52304 -5.0484
H 12.9897 31.0096 48.2514 1.00266 0.0691991 1.60055
H 13.8156 32.4168 48.3168 1.95924 -0.432107 -0.769919

谢谢各位大佬！
还有就是用cp2k计算时，什么时候需要加色散矫正呢。

作者
Author: wolfli369 时间: 2020-3-25 09:46
参考一下http://sobereva.com/83和http://sobereva.com/210

作者
Author: sobereva 时间: 2020-3-25 15:15
一个基于力场方法，一个基于量子力学方法，差异大是情理之中。另外注意是不是单位有差异。
色散校正问题看
谈谈“计算时是否需要加DFT-D3色散校正？”
http://sobereva.com/413（http://bbs.keinsci.com/thread-9772-1-1.html）

作者
Author: buct_hjh 时间: 2020-3-25 20:46

sobereva 发表于 2020-3-25 15:15
一个基于力场方法，一个基于量子力学方法，差异大是情理之中。另外注意是不是单位有差异。
色散校正问题看 ...

谢谢
想再问一下，lammps受力的单位为kcal/mole-angstrom
如何将real单位（kcal/mole-angstrom）下输出的力转化为宏观单位的力（纳牛）

作者
Author: sobereva 时间: 2020-3-25 21:14

buct_hjh 发表于 2020-3-25 20:46
谢谢
想再问一下，lammps受力的单位为kcal/mole-angstrom
如何将real单位（kcal/mole-angstrom）下输出 ...

kcal转成J，埃转成米
都变成了SI单位，再加上mole=6.02214179*10^23，很容易就弄成nN了

作者
Author: buct_hjh 时间: 2020-3-26 10:38

sobereva 发表于 2020-3-25 21:14
kcal转成J，埃转成米
都变成了SI单位，再加上mole=6.02214179*10^23，很容易就弄成nN了

谢谢您，受教了

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