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: MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 ==== 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 14:41:22 -257.669572 0.475557 BFGS: 1 14:41:22 -257.702126 0.470528 BFGS: 2 14:41:22 -257.825257 0.435717 BFGS: 3 14:41:22 -257.844608 0.425345 BFGS: 4 14:41:22 -257.879777 0.410790 BFGS: 5 14:41:22 -257.920628 0.397652 BFGS: 6 14:41:22 -257.961379 0.385643 BFGS: 7 14:41:22 -257.999563 0.372731 BFGS: 8 14:41:22 -258.034182 0.357872 BFGS: 9 14:41:22 -258.065965 0.340896 BFGS: 10 14:41:22 -258.095981 0.321900 BFGS: 11 14:41:22 -258.125035 0.301313 BFGS: 12 14:41:22 -258.153504 0.279564 BFGS: 13 14:41:22 -258.181434 0.257059 BFGS: 14 14:41:22 -258.208603 0.234049 BFGS: 15 14:41:22 -258.234696 0.210678 BFGS: 16 14:41:22 -258.259334 0.187085 BFGS: 17 14:41:23 -258.282144 0.184286 BFGS: 18 14:41:23 -258.302771 0.178238 BFGS: 19 14:41:23 -258.320903 0.166274 BFGS: 20 14:41:23 -258.336316 0.147302 BFGS: 21 14:41:23 -258.348960 0.119560 BFGS: 22 14:41:23 -258.359119 0.147472 BFGS: 23 14:41:23 -258.366205 0.166043 BFGS: 24 14:41:23 -258.373795 0.175436 BFGS: 25 14:41:23 -258.380364 0.171840 BFGS: 26 14:41:23 -258.384070 0.162116 BFGS: 27 14:41:23 -258.387076 0.154024 BFGS: 28 14:41:23 -258.391202 0.148920 BFGS: 29 14:41:23 -258.396566 0.150924 BFGS: 30 14:41:23 -258.401945 0.160084 BFGS: 31 14:41:23 -258.407102 0.172217 BFGS: 32 14:41:23 -258.411376 0.179077 BFGS: 33 14:41:23 -258.416111 0.178628 BFGS: 34 14:41:24 -258.421076 0.169547 BFGS: 35 14:41:24 -258.426263 0.156185 BFGS: 36 14:41:24 -258.432100 0.141682 BFGS: 37 14:41:24 -258.438552 0.127602 BFGS: 38 14:41:24 -258.445406 0.144149 BFGS: 39 14:41:24 -258.452384 0.158446 BFGS: 40 14:41:24 -258.459173 0.165148 BFGS: 41 14:41:24 -258.465473 0.164502 BFGS: 42 14:41:24 -258.471055 0.156837 BFGS: 43 14:41:24 -258.475701 0.142934 BFGS: 44 14:41:24 -258.479643 0.120332 BFGS: 45 14:41:24 -258.483197 0.098310 BFGS: 46 14:41:24 -258.486322 0.110814 BFGS: 47 14:41:24 -258.490498 0.105999 BFGS: 48 14:41:24 -258.493818 0.078342 BFGS: 49 14:41:24 -258.495878 0.054665 BFGS: 50 14:41:25 -258.497479 0.056974 BFGS: 51 14:41:25 -258.499454 0.054340 BFGS: 52 14:41:25 -258.501692 0.055137 BFGS: 53 14:41:25 -258.503666 0.054799 BFGS: 54 14:41:25 -258.504875 0.032943 BFGS: 55 14:41:25 -258.505430 0.017832 BFGS: 56 14:41:25 -258.505667 0.013096 BFGS: 57 14:41:25 -258.505775 0.009195 BFGS: 58 14:41:25 -258.505831 0.007390 BFGS: 59 14:41:25 -258.505866 0.004435 BFGS: 60 14:41:25 -258.505884 0.003899 BFGS: 61 14:41:25 -258.505891 0.003148 BFGS: 62 14:41:25 -258.505895 0.002072 BFGS: 63 14:41:26 -258.505898 0.003018 BFGS: 64 14:41:26 -258.505900 0.003271 BFGS: 65 14:41:26 -258.505902 0.002559 BFGS: 66 14:41:26 -258.505904 0.001257 BFGS: 67 14:41:26 -258.505905 0.000862 BFGS: 68 14:41:26 -258.505906 0.000675 BFGS: 69 14:41:26 -258.505906 0.000418 BFGS: 70 14:41:26 -258.505906 0.000196 BFGS: 71 14:41:26 -258.505906 0.000088 BFGS: 72 14:41:26 -258.505906 0.000061 BFGS: 73 14:41:26 -258.505906 0.000031 BFGS: 74 14:41:26 -258.505906 0.000013 BFGS: 75 14:41:26 -258.505906 0.000007 BFGS: 76 14:41:26 -258.505906 0.000003 BFGS: 77 14:41:26 -258.505906 0.000002 BFGS: 78 14:41:26 -258.505906 0.000001 BFGS: 79 14:41:26 -258.505906 0.000001 BFGS: 80 14:41:26 -258.505906 0.000001 BFGS: 81 14:41:26 -258.505906 0.000000 BFGS: 82 14:41:26 -258.505906 0.000000 BFGS: 83 14:41:26 -258.505906 0.000000 BFGS: 84 14:41:26 -258.505906 0.000000 BFGS: 85 14:41:26 -258.505906 0.000000 BFGS: 86 14:41:26 -258.505906 0.000000 BFGS: 87 14:41:26 -258.505906 0.000000 BFGS: 88 14:41:26 -258.505906 0.000000 Minimization converged after 88 steps. Maximum force component: 7.783035719383102e-09 eV/Angstrom Maximum stress component: 2.4828956913486387e-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([[9.736030941445408, 3.0678064870268376e-17, -9.05799959965574e-38], [-4.868015470722704, 8.431650127323042, 4.6708179046640754e-39], [9.020612807311223e-37, 9.460017570169192e-37, 16.213001932460827]]) forces = [[-1.20005847e-31 -1.38570816e-31 7.78303572e-09] [ 8.00038977e-32 1.38570816e-31 -7.78303572e-09] [ 1.60007795e-31 2.77141631e-31 -7.05340597e-09] [-1.20005847e-30 1.38570816e-31 7.05340597e-09] [-1.86178256e-09 1.07490066e-09 -4.22322817e-10] [-3.18875707e-25 -2.14980132e-09 -4.22322817e-10] [ 1.86178256e-09 1.07490066e-09 -4.22322817e-10] [ 1.86178256e-09 -1.07490066e-09 4.22322817e-10] [-1.86178256e-09 -1.07490066e-09 4.22322817e-10] [-9.47145997e-26 2.14980132e-09 4.22322817e-10] [-1.17165330e-09 6.76454346e-10 5.10003475e-09] [ 2.32644798e-25 -1.35290869e-09 5.10003475e-09] [ 1.17165330e-09 6.76454346e-10 5.10003475e-09] [ 1.17165330e-09 -6.76454346e-10 -5.10003475e-09] [-1.17165330e-09 -6.76454346e-10 -5.10003475e-09] [-2.32644798e-25 1.35290869e-09 -5.10003475e-09] [-1.78960776e-09 1.03323052e-09 -5.15256846e-09] [-1.97230273e-25 -2.06646104e-09 -5.15256846e-09] [ 1.78960776e-09 1.03323052e-09 -5.15256846e-09] [ 1.78960776e-09 -1.03323052e-09 5.15256846e-09] [-1.78960776e-09 -1.03323052e-09 5.15256846e-09] [-2.61235381e-25 2.06646104e-09 5.15256846e-09] [ 1.19644641e-10 -5.23015491e-10 3.32216377e-09] [ 3.93122381e-10 3.65123044e-10 3.32216377e-09] [-5.12767022e-10 1.57892447e-10 3.32216377e-09] [-5.12767022e-10 -1.57892447e-10 -3.32216377e-09] [ 1.19644641e-10 5.23015491e-10 -3.32216377e-09] [ 3.93122381e-10 -3.65123044e-10 -3.32216377e-09] [-1.19644641e-10 5.23015491e-10 -3.32216377e-09] [-3.93122381e-10 -3.65123044e-10 -3.32216377e-09] [ 5.12767022e-10 -1.57892447e-10 -3.32216377e-09] [ 5.12767022e-10 1.57892447e-10 3.32216377e-09] [-1.19644641e-10 -5.23015491e-10 3.32216377e-09] [-3.93122381e-10 3.65123044e-10 3.32216377e-09] [ 2.77776121e-10 4.57276970e-10 -1.28636499e-09] [-5.34901533e-10 1.19226928e-11 -1.28636499e-09] [ 2.57125412e-10 -4.69199662e-10 -1.28636499e-09] [ 2.57125412e-10 4.69199662e-10 1.28636499e-09] [ 2.77776121e-10 -4.57276970e-10 1.28636499e-09] [-5.34901533e-10 -1.19226928e-11 1.28636499e-09] [-2.77776121e-10 -4.57276970e-10 1.28636499e-09] [ 5.34901533e-10 -1.19226928e-11 1.28636499e-09] [-2.57125412e-10 4.69199662e-10 1.28636499e-09] [-2.57125412e-10 -4.69199662e-10 -1.28636499e-09] [-2.77776121e-10 4.57276970e-10 -1.28636499e-09] [ 5.34901533e-10 1.19226928e-11 -1.28636499e-09] [ 4.07674791e-10 -6.69975931e-10 1.71030404e-09] [ 3.76378780e-10 6.88044691e-10 1.71030404e-09] [-7.84053571e-10 -1.80687600e-11 1.71030404e-09] [-7.84053571e-10 1.80687600e-11 -1.71030404e-09] [ 4.07674791e-10 6.69975931e-10 -1.71030404e-09] [ 3.76378780e-10 -6.88044691e-10 -1.71030404e-09] [-4.07674791e-10 6.69975931e-10 -1.71030404e-09] [-3.76378780e-10 -6.88044691e-10 -1.71030404e-09] [ 7.84053571e-10 1.80687600e-11 -1.71030404e-09] [ 7.84053571e-10 -1.80687600e-11 1.71030404e-09] [-4.07674791e-10 -6.69975931e-10 1.71030404e-09] [-3.76378780e-10 6.88044691e-10 1.71030404e-09]] stress = [ 1.17981425e-11 1.17981425e-11 2.48289569e-11 -4.80887154e-34 8.32920984e-34 1.51539919e-28] energy per atom = -4.45699837603762 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0