element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:36:53 -457.414305 1.513752 BFGS: 1 16:36:53 -457.922934 0.993171 BFGS: 2 16:36:53 -458.486838 0.532955 BFGS: 3 16:36:53 -458.600211 0.530144 BFGS: 4 16:36:54 -458.837353 0.414042 BFGS: 5 16:36:54 -458.942569 0.298215 BFGS: 6 16:36:54 -459.019079 0.247474 BFGS: 7 16:36:54 -459.072237 0.229753 BFGS: 8 16:36:54 -459.116765 0.212933 BFGS: 9 16:36:54 -459.146397 0.202103 BFGS: 10 16:36:54 -459.163907 0.193136 BFGS: 11 16:36:54 -459.177925 0.183301 BFGS: 12 16:36:54 -459.193777 0.168076 BFGS: 13 16:36:54 -459.208059 0.154339 BFGS: 14 16:36:54 -459.219912 0.140599 BFGS: 15 16:36:54 -459.231860 0.126662 BFGS: 16 16:36:54 -459.245691 0.139376 BFGS: 17 16:36:54 -459.257553 0.099172 BFGS: 18 16:36:54 -459.264504 0.094059 BFGS: 19 16:36:54 -459.268526 0.093034 BFGS: 20 16:36:54 -459.272266 0.092263 BFGS: 21 16:36:54 -459.276501 0.089831 BFGS: 22 16:36:54 -459.280519 0.085285 BFGS: 23 16:36:54 -459.283944 0.079695 BFGS: 24 16:36:54 -459.287245 0.073778 BFGS: 25 16:36:54 -459.290900 0.067621 BFGS: 26 16:36:54 -459.294797 0.061889 BFGS: 27 16:36:54 -459.298956 0.056564 BFGS: 28 16:36:55 -459.304098 0.076516 BFGS: 29 16:36:55 -459.311143 0.086574 BFGS: 30 16:36:55 -459.319180 0.106316 BFGS: 31 16:36:55 -459.327186 0.086802 BFGS: 32 16:36:55 -459.334559 0.073397 BFGS: 33 16:36:55 -459.338955 0.069442 BFGS: 34 16:36:55 -459.342704 0.057531 BFGS: 35 16:36:55 -459.344636 0.038036 BFGS: 36 16:36:55 -459.345590 0.022111 BFGS: 37 16:36:55 -459.346064 0.025813 BFGS: 38 16:36:55 -459.346486 0.026478 BFGS: 39 16:36:55 -459.346900 0.024411 BFGS: 40 16:36:55 -459.347288 0.025318 BFGS: 41 16:36:55 -459.347588 0.025732 BFGS: 42 16:36:55 -459.347778 0.025694 BFGS: 43 16:36:55 -459.347889 0.025402 BFGS: 44 16:36:55 -459.347977 0.025036 BFGS: 45 16:36:55 -459.348081 0.024413 BFGS: 46 16:36:55 -459.348212 0.023473 BFGS: 47 16:36:55 -459.348342 0.022230 BFGS: 48 16:36:55 -459.348444 0.021202 BFGS: 49 16:36:55 -459.348534 0.020350 BFGS: 50 16:36:55 -459.348654 0.019450 BFGS: 51 16:36:55 -459.348847 0.020038 BFGS: 52 16:36:55 -459.349120 0.018031 BFGS: 53 16:36:55 -459.349449 0.019998 BFGS: 54 16:36:56 -459.349812 0.018350 BFGS: 55 16:36:56 -459.350207 0.020507 BFGS: 56 16:36:56 -459.350610 0.022274 BFGS: 57 16:36:56 -459.350947 0.014116 BFGS: 58 16:36:56 -459.351168 0.012534 BFGS: 59 16:36:56 -459.351293 0.009790 BFGS: 60 16:36:56 -459.351359 0.008777 BFGS: 61 16:36:56 -459.351386 0.003840 BFGS: 62 16:36:56 -459.351395 0.002102 BFGS: 63 16:36:56 -459.351397 0.001059 BFGS: 64 16:36:56 -459.351398 0.000820 BFGS: 65 16:36:56 -459.351398 0.000616 BFGS: 66 16:36:56 -459.351399 0.000451 BFGS: 67 16:36:56 -459.351399 0.000489 BFGS: 68 16:36:56 -459.351399 0.000361 BFGS: 69 16:36:56 -459.351399 0.000136 BFGS: 70 16:36:56 -459.351399 0.000073 BFGS: 71 16:36:56 -459.351399 0.000035 BFGS: 72 16:36:56 -459.351399 0.000021 BFGS: 73 16:36:56 -459.351399 0.000008 BFGS: 74 16:36:56 -459.351399 0.000005 BFGS: 75 16:36:56 -459.351399 0.000003 BFGS: 76 16:36:57 -459.351399 0.000001 BFGS: 77 16:36:57 -459.351399 0.000001 BFGS: 78 16:36:57 -459.351399 0.000000 BFGS: 79 16:36:57 -459.351399 0.000000 BFGS: 80 16:36:57 -459.351399 0.000000 BFGS: 81 16:36:57 -459.351399 0.000000 BFGS: 82 16:36:57 -459.351399 0.000000 BFGS: 83 16:36:57 -459.351399 0.000000 BFGS: 84 16:36:57 -459.351399 0.000000 BFGS: 85 16:36:57 -459.351399 0.000000 BFGS: 86 16:36:57 -459.351399 0.000000 BFGS: 87 16:36:57 -459.351399 0.000000 BFGS: 88 16:36:57 -459.351399 0.000000 BFGS: 89 16:36:57 -459.351399 0.000000 BFGS: 90 16:36:57 -459.351399 0.000000 BFGS: 91 16:36:57 -459.351399 0.000000 BFGS: 92 16:36:57 -459.351399 0.000000 BFGS: 93 16:36:57 -459.351399 0.000000 Minimization converged after 93 steps. Maximum force component: 8.462613173724567e-09 eV/Angstrom Maximum stress component: 2.725811386636668e-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', '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 = [[7.61045427e-33 7.30964597e-34 1.00147010e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89595046e-01 9.45648553e-01] [7.89636828e-33 8.10404954e-01 9.45648553e-01] [3.10404954e-01 5.00000000e-01 4.45648553e-01] [6.89595046e-01 5.00000000e-01 4.45648553e-01] [5.00000000e-01 6.89595046e-01 5.54351447e-01] [5.00000000e-01 3.10404954e-01 5.54351447e-01] [1.89595046e-01 0.00000000e+00 5.43514468e-02] [8.10404954e-01 5.73699422e-33 5.43514468e-02] [0.00000000e+00 1.35452274e-01 8.49522778e-01] [0.00000000e+00 8.64547726e-01 8.49522778e-01] [3.64547726e-01 5.00000000e-01 3.49522778e-01] [6.35452274e-01 5.00000000e-01 3.49522778e-01] [5.00000000e-01 6.35452274e-01 6.50477222e-01] [5.00000000e-01 3.64547726e-01 6.50477222e-01] [1.35452274e-01 5.72028221e-33 1.50477222e-01] [8.64547726e-01 1.34555553e-32 1.50477222e-01] [8.77661610e-33 3.81289232e-01 5.23702860e-01] [0.00000000e+00 6.18710768e-01 5.23702860e-01] [1.18710768e-01 5.00000000e-01 2.37028599e-02] [8.81289232e-01 5.00000000e-01 2.37028599e-02] [5.00000000e-01 8.81289232e-01 9.76297140e-01] [5.00000000e-01 1.18710768e-01 9.76297140e-01] [3.81289232e-01 1.22236414e-33 4.76297140e-01] [6.18710768e-01 0.00000000e+00 4.76297140e-01] [0.00000000e+00 2.43258822e-01 6.03883439e-01] [0.00000000e+00 7.56741178e-01 6.03883439e-01] [2.56741178e-01 5.00000000e-01 1.03883439e-01] [7.43258822e-01 5.00000000e-01 1.03883439e-01] [5.00000000e-01 7.43258822e-01 8.96116561e-01] [5.00000000e-01 2.56741178e-01 8.96116561e-01] [2.43258822e-01 1.28539230e-32 3.96116561e-01] [7.56741178e-01 0.00000000e+00 3.96116561e-01] [0.00000000e+00 3.75811113e-01 6.81010951e-01] [0.00000000e+00 6.24188887e-01 6.81010951e-01] [1.24188887e-01 5.00000000e-01 1.81010951e-01] [8.75811113e-01 5.00000000e-01 1.81010951e-01] [5.00000000e-01 8.75811113e-01 8.18989049e-01] [5.00000000e-01 1.24188887e-01 8.18989049e-01] [3.75811113e-01 5.15684874e-34 3.18989049e-01] [6.24188887e-01 1.31786134e-33 3.18989049e-01] [1.83432936e-01 3.14980256e-01 4.70917316e-01] [8.16567064e-01 6.85019744e-01 4.70917316e-01] [1.85019744e-01 6.83432936e-01 9.70917316e-01] [8.14980256e-01 3.16567064e-01 9.70917316e-01] [3.16567064e-01 8.14980256e-01 2.90826840e-02] [6.83432936e-01 1.85019744e-01 2.90826840e-02] [3.14980256e-01 1.83432936e-01 5.29082684e-01] [6.85019744e-01 8.16567064e-01 5.29082684e-01] [3.16567064e-01 1.85019744e-01 2.90826840e-02] [6.83432936e-01 8.14980256e-01 2.90826840e-02] [3.14980256e-01 8.16567064e-01 5.29082684e-01] [6.85019744e-01 1.83432936e-01 5.29082684e-01] [1.83432936e-01 6.85019744e-01 4.70917316e-01] [8.16567064e-01 3.14980256e-01 4.70917316e-01] [1.85019744e-01 3.16567064e-01 9.70917316e-01] [8.14980256e-01 6.83432936e-01 9.70917316e-01] [2.00905668e-01 1.20749197e-01 6.10880629e-01] [7.99094332e-01 8.79250803e-01 6.10880629e-01] [3.79250803e-01 7.00905668e-01 1.10880629e-01] [6.20749197e-01 2.99094332e-01 1.10880629e-01] [2.99094332e-01 6.20749197e-01 8.89119371e-01] [7.00905668e-01 3.79250803e-01 8.89119371e-01] [1.20749197e-01 2.00905668e-01 3.89119371e-01] [8.79250803e-01 7.99094332e-01 3.89119371e-01] [2.99094332e-01 3.79250803e-01 8.89119371e-01] [7.00905668e-01 6.20749197e-01 8.89119371e-01] [1.20749197e-01 7.99094332e-01 3.89119371e-01] [8.79250803e-01 2.00905668e-01 3.89119371e-01] [2.00905668e-01 8.79250803e-01 6.10880629e-01] [7.99094332e-01 1.20749197e-01 6.10880629e-01] [3.79250803e-01 2.99094332e-01 1.10880629e-01] [6.20749197e-01 7.00905668e-01 1.10880629e-01] [3.20344232e-01 2.36696581e-01 6.80508183e-01] [6.79655768e-01 7.63303419e-01 6.80508183e-01] [2.63303419e-01 8.20344232e-01 1.80508183e-01] [7.36696581e-01 1.79655768e-01 1.80508183e-01] [1.79655768e-01 7.36696581e-01 8.19491817e-01] [8.20344232e-01 2.63303419e-01 8.19491817e-01] [2.36696581e-01 3.20344232e-01 3.19491817e-01] [7.63303419e-01 6.79655768e-01 3.19491817e-01] [1.79655768e-01 2.63303419e-01 8.19491817e-01] [8.20344232e-01 7.36696581e-01 8.19491817e-01] [2.36696581e-01 6.79655768e-01 3.19491817e-01] [7.63303419e-01 3.20344232e-01 3.19491817e-01] [3.20344232e-01 7.63303419e-01 6.80508183e-01] [6.79655768e-01 2.36696581e-01 6.80508183e-01] [2.63303419e-01 1.79655768e-01 1.80508183e-01] [7.36696581e-01 8.20344232e-01 1.80508183e-01] [1.86862673e-01 3.82147636e-01 7.34812010e-01] [8.13137327e-01 6.17852364e-01 7.34812010e-01] [1.17852364e-01 6.86862673e-01 2.34812010e-01] [8.82147636e-01 3.13137327e-01 2.34812010e-01] [3.13137327e-01 8.82147636e-01 7.65187990e-01] [6.86862673e-01 1.17852364e-01 7.65187990e-01] [3.82147636e-01 1.86862673e-01 2.65187990e-01] [6.17852364e-01 8.13137327e-01 2.65187990e-01] [3.13137327e-01 1.17852364e-01 7.65187990e-01] [6.86862673e-01 8.82147636e-01 7.65187990e-01] [3.82147636e-01 8.13137327e-01 2.65187990e-01] [6.17852364e-01 1.86862673e-01 2.65187990e-01] [1.86862673e-01 6.17852364e-01 7.34812010e-01] [8.13137327e-01 3.82147636e-01 7.34812010e-01] [1.17852364e-01 3.13137327e-01 2.34812010e-01] [8.82147636e-01 6.86862673e-01 2.34812010e-01]] cellpar = Cell([[10.0836986231639, 4.678905703395371e-37, 1.009360287191364e-38], [1.4009967368085805e-36, 10.083698623163901, 1.2956147491740434e-18], [-1.166541438149832e-36, 3.0865359726163525e-18, 24.096113466884162]]) forces = [[ 4.97164726e-31 -3.80444931e-50 -2.97007529e-31] [ 4.97164726e-31 2.30687862e-68 4.97653044e-70] [-4.97164726e-31 2.92182976e-09 -2.48912235e-09] [-9.94329453e-31 -2.92182976e-09 -2.48912235e-09] [-2.92182976e-09 -3.19211248e-28 -2.48912235e-09] [ 2.92182976e-09 -3.18589793e-28 -2.48912235e-09] [ 4.97164726e-31 2.92182976e-09 2.48912235e-09] [-5.26453085e-46 -2.92182976e-09 2.48912235e-09] [ 2.92182976e-09 3.18838375e-28 2.48912235e-09] [-2.92182976e-09 3.18838375e-28 2.48912235e-09] [-2.48582363e-31 -4.49848020e-10 -2.27633842e-09] [ 8.70038271e-31 4.49848020e-10 -2.27633842e-09] [ 4.49848020e-10 -2.90836562e-28 -2.27633842e-09] [-4.49848020e-10 -2.92203765e-28 -2.27633842e-09] [-4.97164726e-31 -4.49848020e-10 2.27633842e-09] [-4.77016918e-47 4.49848020e-10 2.27633842e-09] [-4.49848020e-10 2.91333727e-28 2.27633842e-09] [ 4.49848020e-10 2.91830892e-28 2.27633842e-09] [ 2.91149440e-46 2.60411794e-09 1.45952096e-09] [-4.97164726e-31 -2.60411794e-09 1.45952096e-09] [-2.60411794e-09 1.85835343e-28 1.45952096e-09] [ 2.60411794e-09 1.86969500e-28 1.45952096e-09] [ 4.97164726e-31 2.60411794e-09 -1.45952096e-09] [ 2.71886960e-32 -2.60411794e-09 -1.45952096e-09] [ 2.60411794e-09 -1.85897489e-28 -1.45952096e-09] [-2.60411794e-09 -1.86860746e-28 -1.45952096e-09] [-4.97164726e-31 -2.17606693e-09 -6.92022718e-09] [ 4.97164726e-31 2.17606693e-09 -6.92022718e-09] [ 2.17606693e-09 -8.86927674e-28 -6.92022718e-09] [-2.17606693e-09 -8.86679092e-28 -6.92022718e-09] [-6.37357909e-46 -2.17606693e-09 6.92022718e-09] [-2.48582363e-31 2.17606693e-09 6.92022718e-09] [-2.17606693e-09 8.85933345e-28 6.92022718e-09] [ 2.17606693e-09 8.86430510e-28 6.92022718e-09] [ 4.56852618e-46 2.56891243e-09 -2.06428434e-09] [ 9.94329453e-31 -2.56891243e-09 -2.06428434e-09] [-2.56891243e-09 -2.63984713e-28 -2.06428434e-09] [ 2.56891243e-09 -2.64668315e-28 -2.06428434e-09] [ 2.56980284e-46 2.56891243e-09 2.06428434e-09] [-4.56852618e-46 -2.56891243e-09 2.06428434e-09] [ 2.56891243e-09 2.63673985e-28 2.06428434e-09] [-2.56891243e-09 2.63922568e-28 2.06428434e-09] [-2.53527682e-09 -5.93292741e-11 9.50278162e-10] [ 2.53527682e-09 5.93292741e-11 9.50278162e-10] [ 5.93292741e-11 -2.53527682e-09 9.50278162e-10] [-5.93292741e-11 2.53527682e-09 9.50278162e-10] [ 2.53527682e-09 -5.93292741e-11 -9.50278162e-10] [-2.53527682e-09 5.93292741e-11 -9.50278162e-10] [-5.93292741e-11 -2.53527682e-09 -9.50278162e-10] [ 5.93292741e-11 2.53527682e-09 -9.50278162e-10] [ 2.53527682e-09 5.93292741e-11 -9.50278162e-10] [-2.53527682e-09 -5.93292741e-11 -9.50278162e-10] [-5.93292741e-11 2.53527682e-09 -9.50278162e-10] [ 5.93292741e-11 -2.53527682e-09 -9.50278162e-10] [-2.53527682e-09 5.93292741e-11 9.50278162e-10] [ 2.53527682e-09 -5.93292741e-11 9.50278162e-10] [ 5.93292741e-11 2.53527682e-09 9.50278162e-10] [-5.93292741e-11 -2.53527682e-09 9.50278162e-10] [ 2.02809774e-09 6.52995862e-10 2.41634546e-09] [-2.02809774e-09 -6.52995862e-10 2.41634546e-09] [-6.52995862e-10 2.02809774e-09 2.41634546e-09] [ 6.52995862e-10 -2.02809774e-09 2.41634546e-09] [-2.02809774e-09 6.52995862e-10 -2.41634546e-09] [ 2.02809774e-09 -6.52995862e-10 -2.41634546e-09] [ 6.52995862e-10 2.02809774e-09 -2.41634546e-09] [-6.52995862e-10 -2.02809774e-09 -2.41634546e-09] [-2.02809774e-09 -6.52995862e-10 -2.41634546e-09] [ 2.02809774e-09 6.52995862e-10 -2.41634546e-09] [ 6.52995862e-10 -2.02809774e-09 -2.41634546e-09] [-6.52995862e-10 2.02809774e-09 -2.41634546e-09] [ 2.02809774e-09 -6.52995862e-10 2.41634546e-09] [-2.02809774e-09 6.52995862e-10 2.41634546e-09] [-6.52995862e-10 -2.02809774e-09 2.41634546e-09] [ 6.52995862e-10 2.02809774e-09 2.41634546e-09] [-2.49961582e-09 2.90063395e-09 -3.43764748e-09] [ 2.49961582e-09 -2.90063395e-09 -3.43764748e-09] [-2.90063395e-09 -2.49961582e-09 -3.43764748e-09] [ 2.90063395e-09 2.49961582e-09 -3.43764748e-09] [ 2.49961582e-09 2.90063395e-09 3.43764748e-09] [-2.49961582e-09 -2.90063395e-09 3.43764748e-09] [ 2.90063395e-09 -2.49961582e-09 3.43764748e-09] [-2.90063395e-09 2.49961582e-09 3.43764748e-09] [ 2.49961582e-09 -2.90063395e-09 3.43764748e-09] [-2.49961582e-09 2.90063395e-09 3.43764748e-09] [ 2.90063395e-09 2.49961582e-09 3.43764748e-09] [-2.90063395e-09 -2.49961582e-09 3.43764748e-09] [-2.49961582e-09 -2.90063395e-09 -3.43764748e-09] [ 2.49961582e-09 2.90063395e-09 -3.43764748e-09] [-2.90063395e-09 2.49961582e-09 -3.43764748e-09] [ 2.90063395e-09 -2.49961582e-09 -3.43764748e-09] [ 8.46261317e-09 2.76740779e-09 -1.17684898e-09] [-8.46261317e-09 -2.76740779e-09 -1.17684898e-09] [-2.76740779e-09 8.46261317e-09 -1.17684898e-09] [ 2.76740779e-09 -8.46261317e-09 -1.17684898e-09] [-8.46261317e-09 2.76740779e-09 1.17684898e-09] [ 8.46261317e-09 -2.76740779e-09 1.17684898e-09] [ 2.76740779e-09 8.46261317e-09 1.17684898e-09] [-2.76740779e-09 -8.46261317e-09 1.17684898e-09] [-8.46261317e-09 -2.76740779e-09 1.17684898e-09] [ 8.46261317e-09 2.76740779e-09 1.17684898e-09] [ 2.76740779e-09 -8.46261317e-09 1.17684898e-09] [-2.76740779e-09 8.46261317e-09 1.17684898e-09] [ 8.46261317e-09 -2.76740779e-09 -1.17684898e-09] [-8.46261317e-09 2.76740779e-09 -1.17684898e-09] [-2.76740779e-09 -8.46261317e-09 -1.17684898e-09] [ 2.76740779e-09 8.46261317e-09 -1.17684898e-09]] stress = [-1.79703317e-11 -1.79703317e-11 -2.72581139e-11 5.07286848e-34 4.05829478e-34 8.35308444e-64] energy per atom = -4.333503766879507 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0