element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 12:44:44 -250.321503 1.082112 BFGS: 1 12:44:44 -250.571406 0.661146 BFGS: 2 12:44:45 -250.763150 0.392155 BFGS: 3 12:44:45 -250.789737 0.377519 BFGS: 4 12:44:46 -250.880914 0.310611 BFGS: 5 12:44:46 -250.898218 0.298529 BFGS: 6 12:44:46 -250.924093 0.271961 BFGS: 7 12:44:47 -250.936761 0.255996 BFGS: 8 12:44:47 -250.955318 0.230556 BFGS: 9 12:44:48 -250.973358 0.206027 BFGS: 10 12:44:48 -250.997788 0.187840 BFGS: 11 12:44:48 -251.021752 0.208327 BFGS: 12 12:44:49 -251.045773 0.235320 BFGS: 13 12:44:49 -251.068962 0.262455 BFGS: 14 12:44:50 -251.089977 0.259606 BFGS: 15 12:44:50 -251.107195 0.226500 BFGS: 16 12:44:50 -251.118687 0.157173 BFGS: 17 12:44:51 -251.122280 0.091511 BFGS: 18 12:44:51 -251.124161 0.045748 BFGS: 19 12:44:52 -251.126029 0.052192 BFGS: 20 12:44:52 -251.127345 0.057069 BFGS: 21 12:44:52 -251.128887 0.045880 BFGS: 22 12:44:53 -251.130066 0.038250 BFGS: 23 12:44:53 -251.130723 0.026034 BFGS: 24 12:44:53 -251.130976 0.019059 BFGS: 25 12:44:54 -251.131081 0.011330 BFGS: 26 12:44:54 -251.131125 0.005551 BFGS: 27 12:44:55 -251.131141 0.003377 BFGS: 28 12:44:55 -251.131149 0.003563 BFGS: 29 12:44:55 -251.131155 0.002763 BFGS: 30 12:44:56 -251.131159 0.002449 BFGS: 31 12:44:56 -251.131161 0.001967 BFGS: 32 12:44:56 -251.131162 0.001537 BFGS: 33 12:44:57 -251.131164 0.001458 BFGS: 34 12:44:57 -251.131165 0.001060 BFGS: 35 12:44:58 -251.131165 0.000678 BFGS: 36 12:44:58 -251.131165 0.000560 BFGS: 37 12:44:58 -251.131165 0.000531 BFGS: 38 12:44:59 -251.131165 0.000395 BFGS: 39 12:44:59 -251.131165 0.000274 BFGS: 40 12:45:00 -251.131165 0.000281 BFGS: 41 12:45:00 -251.131165 0.000279 BFGS: 42 12:45:01 -251.131165 0.000276 BFGS: 43 12:45:01 -251.131165 0.000275 BFGS: 44 12:45:02 -251.131165 0.000276 BFGS: 45 12:45:02 -251.131165 0.000276 BFGS: 46 12:45:02 -251.131165 0.000270 BFGS: 47 12:45:03 -251.131165 0.000290 BFGS: 48 12:45:03 -251.131165 0.000353 BFGS: 49 12:45:04 -251.131166 0.000276 BFGS: 50 12:45:04 -251.131166 0.000136 BFGS: 51 12:45:04 -251.131166 0.000071 BFGS: 52 12:45:05 -251.131166 0.000037 BFGS: 53 12:45:05 -251.131166 0.000023 BFGS: 54 12:45:05 -251.131166 0.000008 BFGS: 55 12:45:06 -251.131166 0.000003 BFGS: 56 12:45:06 -251.131166 0.000001 BFGS: 57 12:45:06 -251.131166 0.000000 BFGS: 58 12:45:07 -251.131166 0.000000 BFGS: 59 12:45:07 -251.131166 0.000000 BFGS: 60 12:45:08 -251.131166 0.000000 Minimization converged after 60 steps. Maximum force component: 2.855372160937009e-09 eV/Angstrom Maximum stress component: 3.4540049251658845e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.42828003] [0.66666666 0.33333334 0.57171997] [0.33333333 0.66666667 0.5722454 ] [0.66666666 0.33333334 0.4277546 ] [0.13263643 0.86736357 0.5001605 ] [0.13263643 0.26527286 0.5001605 ] [0.73472714 0.86736357 0.5001605 ] [0.86736357 0.13263643 0.4998395 ] [0.26527285 0.13263643 0.4998395 ] [0.86736357 0.73472715 0.4998395 ] [0.20780721 0.79219279 0.62189488] [0.20780721 0.41561444 0.62189488] [0.58438556 0.79219279 0.62189488] [0.79219278 0.20780722 0.37810512] [0.41561443 0.20780722 0.37810512] [0.79219278 0.58438557 0.37810512] [0.20781381 0.79218619 0.37864826] [0.20781381 0.41562764 0.37864826] [0.58437236 0.79218619 0.37864826] [0.79218618 0.20781382 0.62135174] [0.41562763 0.20781382 0.62135174] [0.79218618 0.58437237 0.62135174] [0.61768402 0.99896874 0.29470025] [0.00103126 0.61871529 0.29470025] [0.38128471 0.38231598 0.29470025] [0.99896873 0.61768402 0.70529975] [0.61871528 0.00103127 0.70529975] [0.38231598 0.38128472 0.70529975] [0.38231598 0.00103127 0.70529975] [0.99896873 0.38128472 0.70529975] [0.61871528 0.61768402 0.70529975] [0.00103126 0.38231598 0.29470025] [0.38128471 0.99896874 0.29470025] [0.61768402 0.61871529 0.29470025] [0.75497192 0.75035633 0.17268999] [0.24964367 0.0046156 0.17268999] [0.9953844 0.24502808 0.17268999] [0.75035632 0.75497193 0.82731001] [0.00461559 0.24964368 0.82731001] [0.24502807 0.99538441 0.82731001] [0.24502807 0.24964368 0.82731001] [0.75035632 0.99538441 0.82731001] [0.00461559 0.75497193 0.82731001] [0.24964367 0.24502808 0.17268999] [0.9953844 0.75035633 0.17268999] [0.75497192 0.0046156 0.17268999] [0.57702069 0.90899084 0.05684177] [0.09100916 0.66802986 0.05684177] [0.33197014 0.42297931 0.05684177] [0.90899084 0.5770207 0.94315823] [0.66802985 0.09100916 0.94315823] [0.4229793 0.33197015 0.94315823] [0.4229793 0.09100916 0.94315823] [0.90899084 0.33197015 0.94315823] [0.66802985 0.5770207 0.94315823] [0.09100916 0.42297931 0.05684177] [0.33197014 0.90899084 0.05684177] [0.57702069 0.66802986 0.05684177]] cellpar = Cell([[9.91452825434762, -6.605057692690246e-18, -6.862145526721409e-38], [-4.95726412717381, 8.586233334803632, -5.7287739115590886e-37], [9.570283729449068e-37, 1.2608493886607506e-36, 15.963929304438167]]) forces = [[-1.58575955e-46 -2.08917939e-46 -2.64516226e-09] [-1.62941328e-31 2.82222658e-31 2.64516226e-09] [-6.51765311e-31 5.64445317e-31 -2.85537216e-09] [ 9.77647967e-31 2.24869249e-46 2.85537216e-09] [ 1.34344355e-09 -7.75637497e-10 -2.14002346e-10] [-1.01070235e-25 1.55127499e-09 -2.14002346e-10] [-1.34344355e-09 -7.75637497e-10 -2.14002346e-10] [-1.34344355e-09 7.75637497e-10 2.14002346e-10] [ 1.34344355e-09 7.75637497e-10 2.14002346e-10] [-2.32734108e-27 -1.55127499e-09 2.14002346e-10] [-2.36610862e-10 1.36607345e-10 1.13201404e-09] [-3.60381415e-26 -2.73214690e-10 1.13201404e-09] [ 2.36610862e-10 1.36607345e-10 1.13201404e-09] [ 2.36610862e-10 -1.36607345e-10 -1.13201404e-09] [-2.36610862e-10 -1.36607345e-10 -1.13201404e-09] [ 4.22243159e-26 2.73214690e-10 -1.13201404e-09] [ 1.84620037e-09 -1.06590428e-09 -2.67593077e-10] [-2.83800449e-25 2.13180856e-09 -2.67593077e-10] [-1.84620037e-09 -1.06590428e-09 -2.67593077e-10] [-1.84620037e-09 1.06590428e-09 2.67593077e-10] [ 1.84620037e-09 1.06590428e-09 2.67593077e-10] [ 2.83800449e-25 -2.13180856e-09 2.67593077e-10] [ 8.28076446e-10 -9.41335536e-10 1.34340749e-09] [ 4.01182265e-10 1.18780301e-09 1.34340749e-09] [-1.22925871e-09 -2.46467470e-10 1.34340749e-09] [-1.22925871e-09 2.46467470e-10 -1.34340749e-09] [ 8.28076446e-10 9.41335536e-10 -1.34340749e-09] [ 4.01182265e-10 -1.18780301e-09 -1.34340749e-09] [-8.28076446e-10 9.41335536e-10 -1.34340749e-09] [-4.01182265e-10 -1.18780301e-09 -1.34340749e-09] [ 1.22925871e-09 2.46467470e-10 -1.34340749e-09] [ 1.22925871e-09 -2.46467470e-10 1.34340749e-09] [-8.28076446e-10 -9.41335536e-10 1.34340749e-09] [-4.01182265e-10 1.18780301e-09 1.34340749e-09] [ 4.07774816e-10 4.76071769e-10 -1.08492960e-09] [-6.16177654e-10 1.15107465e-10 -1.08492960e-09] [ 2.08402838e-10 -5.91179234e-10 -1.08492960e-09] [ 2.08402838e-10 5.91179234e-10 1.08492960e-09] [ 4.07774816e-10 -4.76071769e-10 1.08492960e-09] [-6.16177654e-10 -1.15107465e-10 1.08492960e-09] [-4.07774816e-10 -4.76071769e-10 1.08492960e-09] [ 6.16177654e-10 -1.15107465e-10 1.08492960e-09] [-2.08402838e-10 5.91179234e-10 1.08492960e-09] [-2.08402838e-10 -5.91179234e-10 -1.08492960e-09] [-4.07774816e-10 4.76071769e-10 -1.08492960e-09] [ 6.16177654e-10 1.15107465e-10 -1.08492960e-09] [-1.01697687e-09 -1.85868168e-09 8.55946923e-10] [ 2.11815399e-09 4.86130390e-11 8.55946923e-10] [-1.10117712e-09 1.81006864e-09 8.55946923e-10] [-1.10117712e-09 -1.81006864e-09 -8.55946923e-10] [-1.01697687e-09 1.85868168e-09 -8.55946923e-10] [ 2.11815399e-09 -4.86130390e-11 -8.55946923e-10] [ 1.01697687e-09 1.85868168e-09 -8.55946923e-10] [-2.11815399e-09 -4.86130390e-11 -8.55946923e-10] [ 1.10117712e-09 -1.81006864e-09 -8.55946923e-10] [ 1.10117712e-09 1.81006864e-09 8.55946923e-10] [ 1.01697687e-09 -1.85868168e-09 8.55946923e-10] [-2.11815399e-09 4.86130390e-11 8.55946923e-10]] stress = [-3.45400493e-11 -3.45400493e-11 -1.56244907e-11 -1.91838909e-33 -3.32274738e-33 -2.12708987e-28] energy per atom = -4.329847682661781 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0