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_001 ==== 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 09:50:58 -457.414305 1.513752 BFGS: 1 09:50:58 -457.922934 0.993171 BFGS: 2 09:50:59 -458.486838 0.532955 BFGS: 3 09:50:59 -458.600211 0.530144 BFGS: 4 09:50:59 -458.837353 0.414042 BFGS: 5 09:50:59 -458.942569 0.298215 BFGS: 6 09:51:00 -459.019079 0.247474 BFGS: 7 09:51:00 -459.072237 0.229753 BFGS: 8 09:51:00 -459.116765 0.212933 BFGS: 9 09:51:00 -459.146397 0.202103 BFGS: 10 09:51:00 -459.163907 0.193136 BFGS: 11 09:51:00 -459.177925 0.183301 BFGS: 12 09:51:00 -459.193777 0.168076 BFGS: 13 09:51:00 -459.208059 0.154339 BFGS: 14 09:51:01 -459.219912 0.140599 BFGS: 15 09:51:01 -459.231860 0.126662 BFGS: 16 09:51:01 -459.245691 0.139376 BFGS: 17 09:51:01 -459.257553 0.099172 BFGS: 18 09:51:01 -459.264504 0.094059 BFGS: 19 09:51:02 -459.268526 0.093034 BFGS: 20 09:51:02 -459.272266 0.092263 BFGS: 21 09:51:02 -459.276501 0.089831 BFGS: 22 09:51:02 -459.280519 0.085285 BFGS: 23 09:51:03 -459.283944 0.079695 BFGS: 24 09:51:03 -459.287245 0.073778 BFGS: 25 09:51:03 -459.290900 0.067621 BFGS: 26 09:51:03 -459.294797 0.061889 BFGS: 27 09:51:03 -459.298956 0.056564 BFGS: 28 09:51:04 -459.304098 0.076516 BFGS: 29 09:51:04 -459.311143 0.086574 BFGS: 30 09:51:04 -459.319180 0.106316 BFGS: 31 09:51:04 -459.327186 0.086802 BFGS: 32 09:51:04 -459.334559 0.073397 BFGS: 33 09:51:04 -459.338955 0.069442 BFGS: 34 09:51:04 -459.342704 0.057531 BFGS: 35 09:51:04 -459.344636 0.038036 BFGS: 36 09:51:04 -459.345590 0.022111 BFGS: 37 09:51:04 -459.346064 0.025813 BFGS: 38 09:51:04 -459.346486 0.026478 BFGS: 39 09:51:04 -459.346900 0.024411 BFGS: 40 09:51:04 -459.347288 0.025318 BFGS: 41 09:51:04 -459.347588 0.025732 BFGS: 42 09:51:04 -459.347778 0.025694 BFGS: 43 09:51:05 -459.347889 0.025402 BFGS: 44 09:51:05 -459.347977 0.025036 BFGS: 45 09:51:05 -459.348081 0.024413 BFGS: 46 09:51:05 -459.348212 0.023473 BFGS: 47 09:51:05 -459.348342 0.022230 BFGS: 48 09:51:05 -459.348444 0.021202 BFGS: 49 09:51:05 -459.348534 0.020350 BFGS: 50 09:51:05 -459.348654 0.019450 BFGS: 51 09:51:06 -459.348847 0.020038 BFGS: 52 09:51:06 -459.349120 0.018031 BFGS: 53 09:51:06 -459.349449 0.019998 BFGS: 54 09:51:06 -459.349812 0.018350 BFGS: 55 09:51:06 -459.350207 0.020507 BFGS: 56 09:51:06 -459.350610 0.022274 BFGS: 57 09:51:06 -459.350947 0.014116 BFGS: 58 09:51:07 -459.351168 0.012534 BFGS: 59 09:51:07 -459.351293 0.009790 BFGS: 60 09:51:07 -459.351359 0.008777 BFGS: 61 09:51:07 -459.351386 0.003840 BFGS: 62 09:51:07 -459.351395 0.002102 BFGS: 63 09:51:07 -459.351397 0.001059 BFGS: 64 09:51:07 -459.351398 0.000820 BFGS: 65 09:51:08 -459.351398 0.000616 BFGS: 66 09:51:08 -459.351399 0.000451 BFGS: 67 09:51:08 -459.351399 0.000489 BFGS: 68 09:51:08 -459.351399 0.000361 BFGS: 69 09:51:08 -459.351399 0.000136 BFGS: 70 09:51:09 -459.351399 0.000073 BFGS: 71 09:51:09 -459.351399 0.000035 BFGS: 72 09:51:09 -459.351399 0.000021 BFGS: 73 09:51:09 -459.351399 0.000008 BFGS: 74 09:51:09 -459.351399 0.000005 BFGS: 75 09:51:09 -459.351399 0.000003 BFGS: 76 09:51:09 -459.351399 0.000001 BFGS: 77 09:51:09 -459.351399 0.000001 BFGS: 78 09:51:09 -459.351399 0.000000 BFGS: 79 09:51:09 -459.351399 0.000000 BFGS: 80 09:51:09 -459.351399 0.000000 BFGS: 81 09:51:09 -459.351399 0.000000 BFGS: 82 09:51:09 -459.351399 0.000000 BFGS: 83 09:51:10 -459.351399 0.000000 BFGS: 84 09:51:10 -459.351399 0.000000 BFGS: 85 09:51:10 -459.351399 0.000000 BFGS: 86 09:51:10 -459.351399 0.000000 BFGS: 87 09:51:10 -459.351399 0.000000 BFGS: 88 09:51:10 -459.351399 0.000000 BFGS: 89 09:51:10 -459.351399 0.000000 BFGS: 90 09:51:10 -459.351399 0.000000 BFGS: 91 09:51:10 -459.351399 0.000000 BFGS: 92 09:51:10 -459.351399 0.000000 BFGS: 93 09:51:11 -459.351399 0.000000 Minimization converged after 93 steps. Maximum force component: 8.46261101666369e-09 eV/Angstrom Maximum stress component: 2.725721630501657e-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 = [[0.00000000e+00 6.91002570e-34 4.61909930e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89595046e-01 9.45648553e-01] [7.93356271e-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 2.58081180e-33 5.43514468e-02] [8.10404954e-01 2.76941877e-33 5.43514468e-02] [1.06256966e-32 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 1.03232472e-32 1.50477222e-01] [8.64547726e-01 0.00000000e+00 1.50477222e-01] [0.00000000e+00 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 4.92765546e-33 4.76297140e-01] [6.18710768e-01 0.00000000e+00 4.76297140e-01] [0.00000000e+00 2.43258822e-01 6.03883439e-01] [1.63124091e-32 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 0.00000000e+00 3.96116561e-01] [7.56741178e-01 0.00000000e+00 3.96116561e-01] [0.00000000e+00 3.75811113e-01 6.81010951e-01] [6.89236022e-33 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 0.00000000e+00 3.18989049e-01] [6.24188887e-01 0.00000000e+00 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([[10.083698623163896, 2.0760813883768133e-37, -2.4121599384130743e-39], [5.836977250809225e-37, 10.083698623163908, 1.3339834692259132e-18], [2.8991830008666012e-37, 3.1587286117511197e-18, 24.096113466884177]]) forces = [[-5.73666713e-68 -4.97164726e-31 -2.37606024e-30] [ 1.42940758e-68 1.55737345e-49 1.18803012e-30] [ 1.39181538e-46 2.92181233e-09 -2.48911421e-09] [-1.98865891e-30 -2.92181233e-09 -2.48911421e-09] [-2.92181233e-09 -3.26046207e-28 -2.48911421e-09] [ 2.92181233e-09 -3.26698735e-28 -2.48911421e-09] [-9.94329453e-31 2.92181233e-09 2.48911421e-09] [-1.39181538e-46 -2.92181233e-09 2.48911421e-09] [ 2.92181233e-09 3.24803295e-28 2.48911421e-09] [-2.92181233e-09 3.28532030e-28 2.48911421e-09] [-5.34274951e-47 -4.49843565e-10 -2.27632595e-09] [ 9.94329453e-31 4.49843565e-10 -2.27632595e-09] [ 4.49843565e-10 -2.98152067e-28 -2.27632595e-09] [-4.49843565e-10 -2.97157738e-28 -2.27632595e-09] [-4.97164726e-31 -4.49843565e-10 2.27632595e-09] [-4.97164726e-31 4.49843565e-10 2.27632595e-09] [-4.49843565e-10 2.98524941e-28 2.27632595e-09] [ 4.49843565e-10 2.97779194e-28 2.27632595e-09] [-9.94329453e-31 2.60411245e-09 1.45949372e-09] [-1.33179523e-46 -2.60411245e-09 1.45949372e-09] [-2.60411245e-09 1.91323160e-28 1.45949372e-09] [ 2.60411245e-09 1.91323160e-28 1.45949372e-09] [-4.97164726e-31 2.60411245e-09 -1.45949372e-09] [-1.49149418e-30 -2.60411245e-09 -1.45949372e-09] [ 2.60411245e-09 -1.90825995e-28 -1.45949372e-09] [-2.60411245e-09 -1.90950286e-28 -1.45949372e-09] [-2.09224362e-46 -2.17606094e-09 -6.92023155e-09] [ 4.97164726e-31 2.17606094e-09 -6.92023155e-09] [ 2.17606094e-09 -9.06418532e-28 -6.92023155e-09] [-2.17606094e-09 -9.07661444e-28 -6.92023155e-09] [-4.26994345e-47 -2.17606094e-09 6.92023155e-09] [ 2.09224362e-46 2.17606094e-09 6.92023155e-09] [-2.17606094e-09 9.06915697e-28 6.92023155e-09] [ 2.17606094e-09 9.06915697e-28 6.92023155e-09] [ 1.23865314e-46 2.56891180e-09 -2.06427792e-09] [-1.73539047e-46 -2.56891180e-09 -2.06427792e-09] [-2.56891180e-09 -2.69609215e-28 -2.06427792e-09] [ 2.56891180e-09 -2.70354962e-28 -2.06427792e-09] [ 1.73539047e-46 2.56891180e-09 2.06427792e-09] [-1.23865314e-46 -2.56891180e-09 2.06427792e-09] [ 2.56891180e-09 2.70603545e-28 2.06427792e-09] [-2.56891180e-09 2.71597874e-28 2.06427792e-09] [-2.53530809e-09 -5.93319994e-11 9.50269587e-10] [ 2.53530809e-09 5.93319994e-11 9.50269587e-10] [ 5.93319994e-11 -2.53530809e-09 9.50269587e-10] [-5.93319994e-11 2.53530809e-09 9.50269587e-10] [ 2.53530809e-09 -5.93319994e-11 -9.50269587e-10] [-2.53530809e-09 5.93319994e-11 -9.50269587e-10] [-5.93319994e-11 -2.53530809e-09 -9.50269587e-10] [ 5.93319994e-11 2.53530809e-09 -9.50269587e-10] [ 2.53530809e-09 5.93319994e-11 -9.50269587e-10] [-2.53530809e-09 -5.93319994e-11 -9.50269587e-10] [-5.93319994e-11 2.53530809e-09 -9.50269587e-10] [ 5.93319994e-11 -2.53530809e-09 -9.50269587e-10] [-2.53530809e-09 5.93319994e-11 9.50269587e-10] [ 2.53530809e-09 -5.93319994e-11 9.50269587e-10] [ 5.93319994e-11 2.53530809e-09 9.50269587e-10] [-5.93319994e-11 -2.53530809e-09 9.50269587e-10] [ 2.02810299e-09 6.52987265e-10 2.41630719e-09] [-2.02810299e-09 -6.52987265e-10 2.41630719e-09] [-6.52987265e-10 2.02810299e-09 2.41630719e-09] [ 6.52987265e-10 -2.02810299e-09 2.41630719e-09] [-2.02810299e-09 6.52987265e-10 -2.41630719e-09] [ 2.02810299e-09 -6.52987265e-10 -2.41630719e-09] [ 6.52987265e-10 2.02810299e-09 -2.41630719e-09] [-6.52987265e-10 -2.02810299e-09 -2.41630719e-09] [-2.02810299e-09 -6.52987265e-10 -2.41630719e-09] [ 2.02810299e-09 6.52987265e-10 -2.41630719e-09] [ 6.52987265e-10 -2.02810299e-09 -2.41630719e-09] [-6.52987265e-10 2.02810299e-09 -2.41630719e-09] [ 2.02810299e-09 -6.52987265e-10 2.41630719e-09] [-2.02810299e-09 6.52987265e-10 2.41630719e-09] [-6.52987265e-10 -2.02810299e-09 2.41630719e-09] [ 6.52987265e-10 2.02810299e-09 2.41630719e-09] [-2.49960759e-09 2.90063900e-09 -3.43761842e-09] [ 2.49960759e-09 -2.90063900e-09 -3.43761842e-09] [-2.90063900e-09 -2.49960759e-09 -3.43761842e-09] [ 2.90063900e-09 2.49960759e-09 -3.43761842e-09] [ 2.49960759e-09 2.90063900e-09 3.43761842e-09] [-2.49960759e-09 -2.90063900e-09 3.43761842e-09] [ 2.90063900e-09 -2.49960759e-09 3.43761842e-09] [-2.90063900e-09 2.49960759e-09 3.43761842e-09] [ 2.49960759e-09 -2.90063900e-09 3.43761842e-09] [-2.49960759e-09 2.90063900e-09 3.43761842e-09] [ 2.90063900e-09 2.49960759e-09 3.43761842e-09] [-2.90063900e-09 -2.49960759e-09 3.43761842e-09] [-2.49960759e-09 -2.90063900e-09 -3.43761842e-09] [ 2.49960759e-09 2.90063900e-09 -3.43761842e-09] [-2.90063900e-09 2.49960759e-09 -3.43761842e-09] [ 2.90063900e-09 -2.49960759e-09 -3.43761842e-09] [ 8.46261102e-09 2.76741710e-09 -1.17685105e-09] [-8.46261102e-09 -2.76741710e-09 -1.17685105e-09] [-2.76741710e-09 8.46261102e-09 -1.17685105e-09] [ 2.76741710e-09 -8.46261102e-09 -1.17685105e-09] [-8.46261102e-09 2.76741710e-09 1.17685105e-09] [ 8.46261102e-09 -2.76741710e-09 1.17685105e-09] [ 2.76741710e-09 8.46261102e-09 1.17685105e-09] [-2.76741710e-09 -8.46261102e-09 1.17685105e-09] [-8.46261102e-09 -2.76741710e-09 1.17685105e-09] [ 8.46261102e-09 2.76741710e-09 1.17685105e-09] [ 2.76741710e-09 -8.46261102e-09 1.17685105e-09] [-2.76741710e-09 8.46261102e-09 1.17685105e-09] [ 8.46261102e-09 -2.76741710e-09 -1.17685105e-09] [-8.46261102e-09 2.76741710e-09 -1.17685105e-09] [-2.76741710e-09 -8.46261102e-09 -1.17685105e-09] [ 2.76741710e-09 8.46261102e-09 -1.17685105e-09]] stress = [-1.79699141e-11 -1.79699141e-11 -2.72572163e-11 -3.86104859e-27 -1.65647421e-48 -1.35177797e-64] energy per atom = -4.333503766879508 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0