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_DuLenoskyHennig_2011_Si__SM_662785656123_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 15:43:02 -257.669572 0.475557 BFGS: 1 15:43:02 -257.702126 0.470528 BFGS: 2 15:43:03 -257.825257 0.435717 BFGS: 3 15:43:03 -257.844608 0.425345 BFGS: 4 15:43:04 -257.879777 0.410790 BFGS: 5 15:43:05 -257.920628 0.397652 BFGS: 6 15:43:05 -257.961379 0.385643 BFGS: 7 15:43:05 -257.999563 0.372731 BFGS: 8 15:43:06 -258.034182 0.357872 BFGS: 9 15:43:07 -258.065965 0.340896 BFGS: 10 15:43:07 -258.095981 0.321900 BFGS: 11 15:43:07 -258.125035 0.301313 BFGS: 12 15:43:08 -258.153504 0.279564 BFGS: 13 15:43:08 -258.181434 0.257059 BFGS: 14 15:43:09 -258.208603 0.234049 BFGS: 15 15:43:10 -258.234696 0.210678 BFGS: 16 15:43:10 -258.259334 0.187085 BFGS: 17 15:43:11 -258.282144 0.184286 BFGS: 18 15:43:11 -258.302771 0.178238 BFGS: 19 15:43:12 -258.320903 0.166274 BFGS: 20 15:43:13 -258.336316 0.147302 BFGS: 21 15:43:13 -258.348960 0.119560 BFGS: 22 15:43:14 -258.359119 0.147472 BFGS: 23 15:43:14 -258.366205 0.166043 BFGS: 24 15:43:14 -258.373795 0.175436 BFGS: 25 15:43:15 -258.380364 0.171840 BFGS: 26 15:43:16 -258.384070 0.162116 BFGS: 27 15:43:16 -258.387076 0.154024 BFGS: 28 15:43:17 -258.391202 0.148920 BFGS: 29 15:43:18 -258.396566 0.150924 BFGS: 30 15:43:19 -258.401945 0.160084 BFGS: 31 15:43:20 -258.407102 0.172217 BFGS: 32 15:43:20 -258.411376 0.179077 BFGS: 33 15:43:20 -258.416111 0.178628 BFGS: 34 15:43:21 -258.421076 0.169547 BFGS: 35 15:43:22 -258.426263 0.156185 BFGS: 36 15:43:23 -258.432100 0.141682 BFGS: 37 15:43:23 -258.438552 0.127602 BFGS: 38 15:43:24 -258.445406 0.144149 BFGS: 39 15:43:25 -258.452384 0.158446 BFGS: 40 15:43:26 -258.459173 0.165148 BFGS: 41 15:43:26 -258.465473 0.164502 BFGS: 42 15:43:27 -258.471055 0.156837 BFGS: 43 15:43:28 -258.475701 0.142934 BFGS: 44 15:43:29 -258.479643 0.120332 BFGS: 45 15:43:30 -258.483197 0.098310 BFGS: 46 15:43:31 -258.486322 0.110814 BFGS: 47 15:43:32 -258.490498 0.105999 BFGS: 48 15:43:32 -258.493818 0.078342 BFGS: 49 15:43:33 -258.495878 0.054665 BFGS: 50 15:43:34 -258.497479 0.056974 BFGS: 51 15:43:34 -258.499454 0.054340 BFGS: 52 15:43:35 -258.501692 0.055137 BFGS: 53 15:43:36 -258.503666 0.054799 BFGS: 54 15:43:36 -258.504875 0.032943 BFGS: 55 15:43:37 -258.505430 0.017832 BFGS: 56 15:43:38 -258.505667 0.013096 BFGS: 57 15:43:38 -258.505775 0.009195 BFGS: 58 15:43:39 -258.505831 0.007390 BFGS: 59 15:43:39 -258.505866 0.004435 BFGS: 60 15:43:40 -258.505884 0.003899 BFGS: 61 15:43:40 -258.505891 0.003148 BFGS: 62 15:43:41 -258.505895 0.002072 BFGS: 63 15:43:41 -258.505898 0.003018 BFGS: 64 15:43:42 -258.505900 0.003271 BFGS: 65 15:43:42 -258.505902 0.002559 BFGS: 66 15:43:42 -258.505904 0.001257 BFGS: 67 15:43:43 -258.505905 0.000862 BFGS: 68 15:43:43 -258.505906 0.000675 BFGS: 69 15:43:43 -258.505906 0.000418 BFGS: 70 15:43:43 -258.505906 0.000196 BFGS: 71 15:43:43 -258.505906 0.000088 BFGS: 72 15:43:43 -258.505906 0.000061 BFGS: 73 15:43:44 -258.505906 0.000031 BFGS: 74 15:43:44 -258.505906 0.000013 BFGS: 75 15:43:44 -258.505906 0.000007 BFGS: 76 15:43:44 -258.505906 0.000003 BFGS: 77 15:43:45 -258.505906 0.000002 BFGS: 78 15:43:45 -258.505906 0.000001 BFGS: 79 15:43:46 -258.505906 0.000001 BFGS: 80 15:43:46 -258.505906 0.000001 BFGS: 81 15:43:46 -258.505906 0.000000 BFGS: 82 15:43:47 -258.505906 0.000000 BFGS: 83 15:43:47 -258.505906 0.000000 BFGS: 84 15:43:47 -258.505906 0.000000 BFGS: 85 15:43:47 -258.505906 0.000000 BFGS: 86 15:43:48 -258.505906 0.000000 BFGS: 87 15:43:49 -258.505906 0.000000 BFGS: 88 15:43:49 -258.505906 0.000000 Minimization converged after 88 steps. Maximum force component: 7.782995372750817e-09 eV/Angstrom Maximum stress component: 2.4828647150949425e-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 = [[3.33333330e-01 6.66666670e-01 4.28158965e-01] [6.66666663e-01 3.33333337e-01 5.71841035e-01] [3.33333330e-01 6.66666670e-01 5.71241050e-01] [6.66666663e-01 3.33333337e-01 4.28758950e-01] [1.34905129e-01 8.65094871e-01 4.99852198e-01] [1.34905129e-01 2.69810268e-01 4.99852198e-01] [7.30189732e-01 8.65094871e-01 4.99852198e-01] [8.65094864e-01 1.34905136e-01 5.00147802e-01] [2.69810262e-01 1.34905136e-01 5.00147802e-01] [8.65094864e-01 7.30189738e-01 5.00147802e-01] [2.06773281e-01 7.93226719e-01 6.22054258e-01] [2.06773281e-01 4.13546572e-01 6.22054258e-01] [5.86453428e-01 7.93226719e-01 6.22054258e-01] [7.93226713e-01 2.06773287e-01 3.77945742e-01] [4.13546565e-01 2.06773287e-01 3.77945742e-01] [7.93226713e-01 5.86453435e-01 3.77945742e-01] [2.06663760e-01 7.93336240e-01 3.77524363e-01] [2.06663760e-01 4.13327529e-01 3.77524363e-01] [5.86672471e-01 7.93336240e-01 3.77524363e-01] [7.93336234e-01 2.06663766e-01 6.22475637e-01] [4.13327522e-01 2.06663766e-01 6.22475637e-01] [7.93336234e-01 5.86672478e-01 6.22475637e-01] [6.21190000e-01 3.60537325e-04 2.93863190e-01] [9.99639463e-01 6.20829472e-01 2.93863190e-01] [3.79170528e-01 3.78810000e-01 2.93863190e-01] [3.60530658e-04 6.21190006e-01 7.06136810e-01] [6.20829466e-01 9.99639469e-01 7.06136810e-01] [3.78809994e-01 3.79170534e-01 7.06136810e-01] [3.78809994e-01 9.99639469e-01 7.06136810e-01] [3.60530658e-04 3.79170534e-01 7.06136810e-01] [6.20829466e-01 6.21190006e-01 7.06136810e-01] [9.99639463e-01 3.78810000e-01 2.93863190e-01] [3.79170528e-01 3.60537325e-04 2.93863190e-01] [6.21190000e-01 6.20829472e-01 2.93863190e-01] [7.53116113e-01 7.51790950e-01 1.71626782e-01] [2.48209050e-01 1.32517342e-03 1.71626782e-01] [9.98674827e-01 2.46883887e-01 1.71626782e-01] [7.51790943e-01 7.53116120e-01 8.28373218e-01] [1.32516675e-03 2.48209057e-01 8.28373218e-01] [2.46883880e-01 9.98674833e-01 8.28373218e-01] [2.46883880e-01 2.48209057e-01 8.28373218e-01] [7.51790943e-01 9.98674833e-01 8.28373218e-01] [1.32516675e-03 7.53116120e-01 8.28373218e-01] [2.48209050e-01 2.46883887e-01 1.71626782e-01] [9.98674827e-01 7.51790950e-01 1.71626782e-01] [7.53116113e-01 1.32517342e-03 1.71626782e-01] [5.80398675e-01 9.13139280e-01 5.69295130e-02] [8.68607201e-02 6.67259405e-01 5.69295130e-02] [3.32740595e-01 4.19601325e-01 5.69295130e-02] [9.13139273e-01 5.80398681e-01 9.43070487e-01] [6.67259398e-01 8.68607268e-02 9.43070487e-01] [4.19601319e-01 3.32740602e-01 9.43070487e-01] [4.19601319e-01 8.68607268e-02 9.43070487e-01] [9.13139273e-01 3.32740602e-01 9.43070487e-01] [6.67259398e-01 5.80398681e-01 9.43070487e-01] [8.68607201e-02 4.19601325e-01 5.69295130e-02] [3.32740595e-01 9.13139280e-01 5.69295130e-02] [5.80398675e-01 6.67259405e-01 5.69295130e-02]] cellpar = Cell([[9.7360309414454, 1.4345473444159114e-17, 3.942190894557617e-37], [-4.8680154707227, 8.431650127323042, 2.6496075075205174e-37], [-2.5159171751987392e-36, -2.7854845695174108e-36, 16.213001932460827]]) forces = [[ 2.40011693e-31 9.69995710e-31 7.78299537e-09] [ 4.80023386e-31 2.77141631e-31 -7.78299537e-09] [ 1.09453820e-45 1.21181226e-45 -7.05339198e-09] [-1.09453820e-45 -1.21181226e-45 7.05339198e-09] [-1.86174055e-09 1.07487641e-09 -4.22369103e-10] [-3.80477664e-26 -2.14975282e-09 -4.22369103e-10] [ 1.86174055e-09 1.07487641e-09 -4.22369103e-10] [ 1.86174055e-09 -1.07487641e-09 4.22369103e-10] [-1.86174055e-09 -1.07487641e-09 4.22369103e-10] [-1.68747387e-25 2.14975282e-09 4.22369103e-10] [-1.17163909e-09 6.76446143e-10 5.10003122e-09] [ 2.24388427e-26 -1.35289229e-09 5.10003122e-09] [ 1.17163909e-09 6.76446143e-10 5.10003122e-09] [ 1.17163909e-09 -6.76446143e-10 -5.10003122e-09] [-1.17163909e-09 -6.76446143e-10 -5.10003122e-09] [-2.51671670e-25 1.35289229e-09 -5.10003122e-09] [-1.78960131e-09 1.03322680e-09 -5.15248542e-09] [ 2.38464628e-25 -2.06645360e-09 -5.15248542e-09] [ 1.78960131e-09 1.03322680e-09 -5.15248542e-09] [ 1.78960131e-09 -1.03322680e-09 5.15248542e-09] [-1.78960131e-09 -1.03322680e-09 5.15248542e-09] [-2.38464628e-25 2.06645360e-09 5.15248542e-09] [ 1.19633913e-10 -5.22992386e-10 3.32214294e-09] [ 3.93107736e-10 3.65102200e-10 3.32214294e-09] [-5.12741648e-10 1.57890185e-10 3.32214294e-09] [-5.12741648e-10 -1.57890185e-10 -3.32214294e-09] [ 1.19633913e-10 5.22992386e-10 -3.32214294e-09] [ 3.93107736e-10 -3.65102200e-10 -3.32214294e-09] [-1.19633913e-10 5.22992386e-10 -3.32214294e-09] [-3.93107736e-10 -3.65102200e-10 -3.32214294e-09] [ 5.12741648e-10 -1.57890185e-10 -3.32214294e-09] [ 5.12741648e-10 1.57890185e-10 3.32214294e-09] [-1.19633913e-10 -5.22992386e-10 3.32214294e-09] [-3.93107736e-10 3.65102200e-10 3.32214294e-09] [ 2.77732910e-10 4.57275537e-10 -1.28637191e-09] [-5.34878687e-10 1.18859870e-11 -1.28637191e-09] [ 2.57145777e-10 -4.69161524e-10 -1.28637191e-09] [ 2.57145777e-10 4.69161524e-10 1.28637191e-09] [ 2.77732910e-10 -4.57275537e-10 1.28637191e-09] [-5.34878687e-10 -1.18859870e-11 1.28637191e-09] [-2.77732910e-10 -4.57275537e-10 1.28637191e-09] [ 5.34878687e-10 -1.18859870e-11 1.28637191e-09] [-2.57145777e-10 4.69161524e-10 1.28637191e-09] [-2.57145777e-10 -4.69161524e-10 -1.28637191e-09] [-2.77732910e-10 4.57275537e-10 -1.28637191e-09] [ 5.34878687e-10 1.18859870e-11 -1.28637191e-09] [ 4.07673541e-10 -6.69995288e-10 1.71034180e-09] [ 3.76396169e-10 6.88053287e-10 1.71034180e-09] [-7.84069710e-10 -1.80579990e-11 1.71034180e-09] [-7.84069710e-10 1.80579990e-11 -1.71034180e-09] [ 4.07673541e-10 6.69995288e-10 -1.71034180e-09] [ 3.76396169e-10 -6.88053287e-10 -1.71034180e-09] [-4.07673541e-10 6.69995288e-10 -1.71034180e-09] [-3.76396169e-10 -6.88053287e-10 -1.71034180e-09] [ 7.84069710e-10 1.80579990e-11 -1.71034180e-09] [ 7.84069710e-10 -1.80579990e-11 1.71034180e-09] [-4.07673541e-10 -6.69995288e-10 1.71034180e-09] [-3.76396169e-10 6.88053287e-10 1.71034180e-09]] stress = [ 1.17975231e-11 1.17975231e-11 2.48286472e-11 -9.61774308e-34 -1.66584197e-33 -2.91905050e-28] energy per atom = -4.456998376037611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0