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 14:42:51 -250.321503 1.082112 BFGS: 1 14:42:51 -250.571406 0.661146 BFGS: 2 14:42:51 -250.763150 0.392155 BFGS: 3 14:42:51 -250.789737 0.377519 BFGS: 4 14:42:52 -250.880914 0.310611 BFGS: 5 14:42:52 -250.898218 0.298529 BFGS: 6 14:42:52 -250.924093 0.271961 BFGS: 7 14:42:52 -250.936761 0.255996 BFGS: 8 14:42:52 -250.955318 0.230556 BFGS: 9 14:42:52 -250.973358 0.206027 BFGS: 10 14:42:53 -250.997788 0.187840 BFGS: 11 14:42:53 -251.021752 0.208327 BFGS: 12 14:42:53 -251.045773 0.235320 BFGS: 13 14:42:54 -251.068962 0.262455 BFGS: 14 14:42:54 -251.089977 0.259606 BFGS: 15 14:42:54 -251.107195 0.226500 BFGS: 16 14:42:54 -251.118687 0.157173 BFGS: 17 14:42:55 -251.122280 0.091511 BFGS: 18 14:42:55 -251.124161 0.045748 BFGS: 19 14:42:55 -251.126029 0.052192 BFGS: 20 14:42:56 -251.127345 0.057069 BFGS: 21 14:42:56 -251.128887 0.045880 BFGS: 22 14:42:56 -251.130066 0.038250 BFGS: 23 14:42:57 -251.130723 0.026034 BFGS: 24 14:42:57 -251.130976 0.019059 BFGS: 25 14:42:57 -251.131081 0.011330 BFGS: 26 14:42:58 -251.131125 0.005551 BFGS: 27 14:42:58 -251.131141 0.003377 BFGS: 28 14:42:58 -251.131149 0.003563 BFGS: 29 14:42:58 -251.131155 0.002763 BFGS: 30 14:42:59 -251.131159 0.002449 BFGS: 31 14:42:59 -251.131161 0.001967 BFGS: 32 14:42:59 -251.131162 0.001537 BFGS: 33 14:42:59 -251.131164 0.001458 BFGS: 34 14:42:59 -251.131165 0.001060 BFGS: 35 14:43:00 -251.131165 0.000678 BFGS: 36 14:43:00 -251.131165 0.000560 BFGS: 37 14:43:00 -251.131165 0.000531 BFGS: 38 14:43:00 -251.131165 0.000395 BFGS: 39 14:43:00 -251.131165 0.000274 BFGS: 40 14:43:00 -251.131165 0.000281 BFGS: 41 14:43:00 -251.131165 0.000279 BFGS: 42 14:43:00 -251.131165 0.000276 BFGS: 43 14:43:01 -251.131165 0.000275 BFGS: 44 14:43:01 -251.131165 0.000276 BFGS: 45 14:43:01 -251.131165 0.000276 BFGS: 46 14:43:01 -251.131165 0.000270 BFGS: 47 14:43:01 -251.131165 0.000290 BFGS: 48 14:43:01 -251.131165 0.000353 BFGS: 49 14:43:01 -251.131166 0.000276 BFGS: 50 14:43:01 -251.131166 0.000136 BFGS: 51 14:43:02 -251.131166 0.000071 BFGS: 52 14:43:02 -251.131166 0.000037 BFGS: 53 14:43:02 -251.131166 0.000023 BFGS: 54 14:43:02 -251.131166 0.000008 BFGS: 55 14:43:02 -251.131166 0.000003 BFGS: 56 14:43:02 -251.131166 0.000001 BFGS: 57 14:43:02 -251.131166 0.000000 BFGS: 58 14:43:02 -251.131166 0.000000 BFGS: 59 14:43:02 -251.131166 0.000000 BFGS: 60 14:43:03 -251.131166 0.000000 Minimization converged after 60 steps. Maximum force component: 2.855370717647077e-09 eV/Angstrom Maximum stress component: 3.454039290182109e-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([[9.914528254347626, -4.12921957002021e-18, -5.325291531465885e-38], [-4.957264127173813, 8.586233334803621, -6.225252166786388e-37], [-3.8443402641353786e-36, -2.4682352634295185e-36, 15.963929304438167]]) forces = [[-3.25882656e-30 1.12889063e-30 -2.64515709e-09] [ 6.51765311e-31 -1.12889063e-30 2.64515709e-09] [-9.77647967e-31 4.41885368e-46 -2.85537072e-09] [ 6.51765311e-31 -1.12889063e-30 2.85537072e-09] [ 1.34346387e-09 -7.75649228e-10 -2.14009010e-10] [-1.37888594e-25 1.55129846e-09 -2.14009010e-10] [-1.34346387e-09 -7.75649228e-10 -2.14009010e-10] [-1.34346387e-09 7.75649228e-10 2.14009010e-10] [ 1.34346387e-09 7.75649228e-10 2.14009010e-10] [ 3.44910170e-26 -1.55129846e-09 2.14009010e-10] [-2.36606414e-10 1.36604777e-10 1.13204901e-09] [-4.43461046e-26 -2.73209554e-10 1.13204901e-09] [ 2.36606414e-10 1.36604777e-10 1.13204901e-09] [ 2.36606414e-10 -1.36604777e-10 -1.13204901e-09] [-2.36606414e-10 -1.36604777e-10 -1.13204901e-09] [-7.35268370e-27 2.73209554e-10 -1.13204901e-09] [ 1.84618657e-09 -1.06589631e-09 -2.67608750e-10] [-4.48264773e-25 2.13179262e-09 -2.67608750e-10] [-1.84618657e-09 -1.06589631e-09 -2.67608750e-10] [-1.84618657e-09 1.06589631e-09 2.67608750e-10] [ 1.84618657e-09 1.06589631e-09 2.67608750e-10] [ 1.91980225e-25 -2.13179262e-09 2.67608750e-10] [ 8.28100205e-10 -9.41336462e-10 1.34341594e-09] [ 4.01171188e-10 1.18782405e-09 1.34341594e-09] [-1.22927139e-09 -2.46487583e-10 1.34341594e-09] [-1.22927139e-09 2.46487583e-10 -1.34341594e-09] [ 8.28100205e-10 9.41336462e-10 -1.34341594e-09] [ 4.01171188e-10 -1.18782405e-09 -1.34341594e-09] [-8.28100205e-10 9.41336462e-10 -1.34341594e-09] [-4.01171188e-10 -1.18782405e-09 -1.34341594e-09] [ 1.22927139e-09 2.46487583e-10 -1.34341594e-09] [ 1.22927139e-09 -2.46487583e-10 1.34341594e-09] [-8.28100205e-10 -9.41336462e-10 1.34341594e-09] [-4.01171188e-10 1.18782405e-09 1.34341594e-09] [ 4.07807046e-10 4.76067054e-10 -1.08489637e-09] [-6.16189685e-10 1.15137735e-10 -1.08489637e-09] [ 2.08382639e-10 -5.91204789e-10 -1.08489637e-09] [ 2.08382639e-10 5.91204789e-10 1.08489637e-09] [ 4.07807046e-10 -4.76067054e-10 1.08489637e-09] [-6.16189685e-10 -1.15137735e-10 1.08489637e-09] [-4.07807046e-10 -4.76067054e-10 1.08489637e-09] [ 6.16189685e-10 -1.15137735e-10 1.08489637e-09] [-2.08382639e-10 5.91204789e-10 1.08489637e-09] [-2.08382639e-10 -5.91204789e-10 -1.08489637e-09] [-4.07807046e-10 4.76067054e-10 -1.08489637e-09] [ 6.16189685e-10 1.15137735e-10 -1.08489637e-09] [-1.01699909e-09 -1.85869534e-09 8.55949410e-10] [ 2.11817693e-09 4.86006215e-11 8.55949410e-10] [-1.10117784e-09 1.81009472e-09 8.55949410e-10] [-1.10117784e-09 -1.81009472e-09 -8.55949410e-10] [-1.01699909e-09 1.85869534e-09 -8.55949410e-10] [ 2.11817693e-09 -4.86006215e-11 -8.55949410e-10] [ 1.01699909e-09 1.85869534e-09 -8.55949410e-10] [-2.11817693e-09 -4.86006215e-11 -8.55949410e-10] [ 1.10117784e-09 -1.81009472e-09 -8.55949410e-10] [ 1.10117784e-09 1.81009472e-09 8.55949410e-10] [ 1.01699909e-09 -1.85869534e-09 8.55949410e-10] [-2.11817693e-09 4.86006215e-11 8.55949410e-10]] stress = [-3.45403929e-11 -3.45403929e-11 -1.56246936e-11 7.67355637e-33 -2.84889042e-47 1.56014708e-26] energy per atom = -4.329847682661782 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0