AIMD of bulk liquid water
water_cheating.inp
&GLOBAL
PROJECT WATER
RUN_TYPE MD
WALLTIME 1800
IOLEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME HFX_BASIS
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF [Ry] 400
&END
&QS
METHOD GPW
EPS_DEFAULT 1.0E-10
EXTRAPOLATION ASPC
&END
&POISSON
PERIODIC XYZ
&END
&PRINT
&E_DENSITY_CUBE OFF
&END E_DENSITY_CUBE
&MO_CUBES
NLUMO 4
NHOMO 4
WRITE_CUBE .FALSE.
&EACH
MD 10
&END
&END
&END
&SCF
SCF_GUESS ATOMIC
MAX_SCF 30
EPS_SCF 1.0E-6
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&OUTER_SCF
MAX_SCF 10
EPS_SCF 1.0E-6
&END
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
&END
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16
&END
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 12.42 12.42 12.42
&END CELL
&TOPOLOGY
COORD_FILE_NAME water.xyz
COORD_FILE_FORMAT XYZ
&END
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 100
MAX_DR [bohr] 0.003
&BFGS
&END
&END
&MD
ENSEMBLE NVT
TEMPERATURE [K] 300
TIMESTEP [fs] 0.5
STEPS 1000
# GLE thermostat as generated at http://epfl-cosmo.github.io/gle4md
# GLE provides an effective NVT sampling.
&THERMOSTAT
REGION MASSIVE
TYPE GLE
&GLE
NDIM 5
A_SCALE [ps^-1] 1.00
A_LIST 1.859575861256e+2 2.726385349840e-1 1.152610045461e+1 -3.641457826260e+1 2.317337581602e+2
A_LIST -2.780952471206e-1 8.595159180871e-5 7.218904801765e-1 -1.984453934386e-1 4.240925758342e-1
A_LIST -1.482580813121e+1 -7.218904801765e-1 1.359090212128e+0 5.149889628035e+0 -9.994926845099e+0
A_LIST -1.037218912688e+1 1.984453934386e-1 -5.149889628035e+0 2.666191089117e+1 1.150771549531e+1
A_LIST 2.180134636042e+2 -4.240925758342e-1 9.994926845099e+0 -1.150771549531e+1 3.095839456559e+2
&END GLE
&END THERMOSTAT
&END
&PRINT
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART_HISTORY
&EACH
MD 500
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END
&EXT_RESTART
RESTART_FILE_NAME WATER-1.restart
&ENDwater.xyz
192
water with unit cell: ABC [angstrom] 12.42 12.42 12.42
O 3.8585873763 -4.7533175213 5.5091974759
H 4.2109950951 -5.5568705259 5.9994585948
H 3.0947084560 -4.3172663108 5.9135950646
O -3.5460761891 1.7456237131 4.2880212708
H -3.3572582677 0.8369944362 4.1529456220
H -3.6089143450 1.9436976972 5.2698392012
O 4.5691359319 2.9343274990 -7.0999718127
H 3.6785962350 3.2291072409 -6.8049831901
H 4.4953665356 2.7845914189 -8.0458027314
O -2.5731801314 -0.1063102257 -3.4147140374
H -2.0386687011 0.4155234251 -2.8289645480
H -1.8891606976 -0.6148201666 -3.9280631618
O -3.7625034284 -7.7105940327 5.6279977389
H -4.6343536576 -7.4199803039 5.9874790347
H -3.8520633915 -7.6348492192 4.6607806353
O -6.7131259426 -0.0759204976 2.3176844292
H -6.0415850051 -0.4560400697 3.0079983076
H -6.2582643134 0.7343068494 1.9582947358
O 4.0109535867 -5.5817692668 -0.4126912859
H 3.3321311866 -5.6166906662 0.3076935926
H 3.9051538355 -4.7533442556 -0.8369521875
O -2.6692626967 -3.0810510613 -1.2259349448
H -3.2486322997 -2.4491708867 -1.7386930105
H -2.1918958173 -2.5988518360 -0.5763067756
O 5.4576244064 -3.1688044689 3.1002596795
H 4.6854987571 -3.2457995297 3.6224179934
H 5.2579372917 -3.0507495002 2.1311396222
O 2.0078792352 3.8025888294 -6.6441198936
H 1.3809036112 3.0702729257 -6.8038689306
H 1.8366067800 4.0666291804 -5.7099975874
O 4.0608830110 -3.8929207302 -3.0596772434
H 3.2332712864 -3.7206669725 -3.6953758544
H 4.3366899606 -2.9825098616 -2.9848217710
O 1.9773593054 -1.8442291306 1.0225667179
H 1.5650644885 -2.4713604568 1.6495937537
H 1.6194813185 -1.9133123969 0.0656946095
O 0.7338447631 -5.7432877136 -5.0100685957
H 1.4795768454 -6.3299226862 -4.8189325814
H 0.4491149358 -5.7095685669 -5.9473559749
O -7.5166459589 -8.6781062088 -3.2371569882
H -7.8737663294 -9.6027219294 -3.0814153209
H -7.1323941392 -8.5788960418 -2.3467663280
O 3.0089956358 -1.6206934676 5.1704516391
H 3.8547864750 -1.8022862145 5.6866350548
H 3.1700832113 -0.8185381416 4.6102432456
O -0.0943492744 1.8634710749 -6.6861347029
H 0.2389831969 1.0552334471 -6.3170377387
H -0.0534604238 1.7370469556 -7.6527831571
O 1.3803001006 -3.0815472275 3.6598466091
H 2.0052752091 -2.6793618758 4.3169228939
H 1.0973942250 -3.9666380514 3.9813401483
O -2.3279129364 2.8060791527 2.2347417439
H -1.6230445751 2.1315230876 2.1866163236
H -2.7609234795 2.5819568350 3.0889511952
O 0.8745131234 -0.6611187482 -5.6004046460
H 1.7204015713 -0.8189656405 -6.1098612966
H 1.1964117837 -0.2405057963 -4.7549061774
O -1.1866462102 -0.7164030048 0.2437849238
H -1.1340006348 0.2325710411 -0.0726156939
H -0.9335438317 -0.7854778370 1.2011335414
O -3.8861935106 -9.0129285534 -3.1318571683
H -4.4983492231 -8.2801255892 -3.2160220896
H -2.9183857578 -8.7301395642 -3.1224505015
O 4.9784414381 4.5574106629 2.1605978288
H 4.5742506248 4.0690251974 1.4375040342
H 4.2106782789 4.9079438424 2.6736093641
O 4.2074812608 1.0294752439 -3.2134938111
H 4.6250866171 0.8524308220 -4.0648666086
H 4.4221519308 0.1920392568 -2.7364360799
O -5.2106345443 -6.3463699492 -2.6806456410
H -5.3801630197 -6.0861826108 -1.7737611737
H -5.9985546753 -6.0894306119 -3.1521879087
O 4.8272006144 -2.1493089974 0.6957555837
H 5.1698114049 -1.3843105780 1.1680731517
H 3.8731403616 -2.0152767607 0.7901517878
O 2.1084974235 0.9406557281 1.6964699575
H 2.7635704789 1.5106519967 1.2582480434
H 2.3138417141 0.0791504768 1.2943222699
O -5.7579045611 -5.0935991816 -0.3613728277
H -6.6922016300 -5.4438912590 -0.2434456391
H -5.9339541154 -4.1852263482 -0.6893230982
O -4.8501183696 4.6347512586 2.6323657871
H -5.8186923573 4.7291496971 2.3648078237
H -4.7686962808 3.6685062675 2.2489112658
O 5.5123889390 0.8523825517 -5.5927914459
H 6.4009274201 1.1961666201 -5.3454982775
H 5.0326268549 1.4571097750 -6.2820870000
O 0.7365184732 -1.9176950430 -1.2724577473
H 0.4366627686 -2.6685959517 -1.8452499204
H -0.0280723827 -1.6346960324 -0.7323636982
O 3.9005939808 2.6221972296 0.0824981180
H 4.6603628952 2.4136405159 -0.4885023274
H 3.3619307241 3.2465911837 -0.4599512808
O -1.0991624885 -1.3693412589 2.9498880034
H -0.3354058556 -2.0369012425 3.1075024163
H -1.8473458549 -1.9916364646 3.2032143743
O 2.0718451094 -5.6501678174 1.3629079156
H 1.2043618452 -6.1369822674 1.2560686630
H 2.4507495844 -5.8859092245 2.2558212721
O -0.6280310316 -3.8273493362 -2.8460859716
H -1.5583639221 -3.7769636412 -2.5811140145
H -0.5112292363 -4.5879523025 -3.3982225959
O -5.2918433010 2.0621670074 1.4353011132
H -4.4549447831 1.8776050679 1.9014549175
H -5.1335936869 1.9198214761 0.4197228743
O 1.9599719653 -3.4245632717 -5.2673604360
H 1.3225562775 -4.2123092010 -5.0388832852
H 1.2999292168 -2.7711468268 -5.4986783863
O -1.1933205846 3.9368513830 -3.3737465077
H -1.2003012694 3.9803649971 -4.3582935942
H -0.7402505311 4.6500956055 -2.9405594580
O -5.4243979802 -5.0029807582 4.2784625506
H -6.1164034705 -4.5127003053 3.7817315683
H -4.7403199519 -5.3498607764 3.6920944114
O 2.9732984993 5.7937546317 3.6041830736
H 3.4176710045 6.4726708296 4.1695014822
H 2.4485201643 5.2041088060 4.2250869218
O -4.0511295134 1.5445925671 -5.0626498585
H -3.5387103609 0.7974835831 -4.6210546124
H -4.0333821170 2.3518494025 -4.4301366268
O 3.4847726839 0.5997692637 4.0091486817
H 2.7896502362 0.5375110591 3.2686671028
H 4.3189983631 0.4153324309 3.4395276451
O -4.6207476869 -1.0117618538 4.0048952776
H -5.3477593066 -1.2443059233 4.6253237945
H -4.2163881176 -1.8844792105 3.8428058821
O -0.2165387154 1.2751467697 3.1167167744
H 0.6371782887 1.4136801810 2.7286969429
H -0.3894124526 0.3225841245 3.0508790291
O -1.9915351632 5.0697083632 0.6000194332
H -2.3376502958 4.2340876605 1.0013898546
H -2.6520248188 5.7471163392 0.8506616742
O -1.3075474036 -1.8956122645 -4.9542920356
H -0.8701251561 -2.4028189929 -4.2563741889
H -0.5949693850 -1.3532124979 -5.4532434800
O -5.1373452268 1.8062068789 -1.2867681226
H -4.6981592560 2.4597481938 -1.8505668997
H -5.4245526684 1.1256927260 -1.8633945543
O -7.3836561358 -1.2119873462 -1.9506599575
H -6.4212881329 -1.0371432188 -2.1463799566
H -7.4808782211 -1.5310477918 -1.0339482458
O -0.4639445925 1.4048471789 -1.7228637494
H -0.7867348868 2.1866499220 -2.1962304023
H 0.2743927320 0.9864157199 -2.2215845685
O -0.0298107043 -6.5210921839 -1.0933643185
H 0.0021424143 -5.5311453888 -1.1226646288
H -0.8031132631 -6.7435142146 -0.4648562320
O 5.7090935537 -1.6927086580 6.0185486672
H 6.0227718591 -2.5102376528 6.4195407580
H 5.6793497711 -0.9012395738 6.6521961143
O -2.5962982991 -5.7683972037 -4.2195771395
H -2.6049028140 -6.7077669400 -4.4728336739
H -3.4354537463 -5.5645841736 -3.8483514813
O -4.9449687319 -1.4086720170 -3.2473392351
H -4.8913021653 -2.2217322989 -3.7674224672
H -3.9689548003 -1.0964857745 -3.2341980948
O 2.2983754229 -8.0809494482 -1.2132412662
H 1.3003681505 -8.0636283692 -1.1143923954
H 2.5161940132 -7.1053673603 -1.1768519202
O 6.7754357543 -3.8965331032 -5.3359261145
H 7.5499418595 -4.1003001805 -5.8213622687
H 6.0430158524 -4.4328146397 -5.6479610986
O -0.3424844631 4.9658112476 2.9508285728
H -0.6418240309 4.1672557959 3.4716379980
H -0.6759740908 4.8699377537 2.0551376194
O -2.8056288807 -4.0048234272 6.2239057927
H -2.3850599469 -4.6322887909 6.8455564859
H -2.3797353004 -3.1498233269 6.4330163166
O -2.7925113864 -3.4732237158 3.4612331596
H -3.1129543056 -3.8620641144 4.2746132111
H -3.2856093678 -4.0271447136 2.8274407488
O 2.4867711476 4.6803618907 -3.9511208166
H 3.3971373036 4.5081635205 -3.6298163906
H 1.9790712168 4.6240682409 -3.1152437525
O 1.6590765104 0.0523137912 -3.1069189687
H 1.5113564742 -0.5996769003 -2.3563690233
H 2.5068721250 0.5264194699 -3.0661523880
O -1.2023048654 -8.1603479212 -6.3670700282
H -0.9055157967 -9.0690551157 -6.5705273597
H -2.1798096138 -8.0740016376 -6.5464905196
O -0.4761071273 8.3851620636 0.5987466087
H 0.3632441731 8.3096547993 1.1058350782
H -1.2852386123 8.0753854402 1.0587255936
O 5.9065449362 -6.7989771803 -6.6004398209
H 5.4130154976 -7.6233171741 -6.9137876216
H 6.2177506878 -6.2344541440 -7.3198720135
O -0.3594330297 -5.2622440761 4.6704297767
H -0.4156127476 -6.0988819305 4.1367481919
H -1.2931127588 -5.1547968831 4.9497584977
O -3.8273131578 -5.5279235466 1.7633664403
H -4.1388543582 -6.3621998573 2.1513804320
H -4.3955669691 -5.3216936959 1.0405948547最后更新于