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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 17:36:10 -459.564385 3.830016 BFGS: 1 17:36:11 -462.642610 3.142510 BFGS: 2 17:36:11 -464.545035 1.643204 BFGS: 3 17:36:12 -465.344614 0.876597 BFGS: 4 17:36:12 -465.638473 0.669412 BFGS: 5 17:36:13 -465.851357 0.719065 BFGS: 6 17:36:14 -466.146557 0.727760 BFGS: 7 17:36:14 -466.334992 0.722920 BFGS: 8 17:36:15 -466.433357 0.725491 BFGS: 9 17:36:16 -466.508775 0.646934 BFGS: 10 17:36:16 -466.606379 0.628807 BFGS: 11 17:36:17 -466.714421 0.617903 BFGS: 12 17:36:17 -466.805429 0.586191 BFGS: 13 17:36:18 -466.887575 0.578964 BFGS: 14 17:36:18 -466.961502 0.552039 BFGS: 15 17:36:19 -467.028278 0.537969 BFGS: 16 17:36:19 -467.087743 0.515318 BFGS: 17 17:36:20 -467.140061 0.497360 BFGS: 18 17:36:20 -467.185504 0.477094 BFGS: 19 17:36:21 -467.224531 0.457531 BFGS: 20 17:36:21 -467.257805 0.439092 BFGS: 21 17:36:22 -467.286239 0.418963 BFGS: 22 17:36:22 -467.310791 0.402038 BFGS: 23 17:36:23 -467.332733 0.382383 BFGS: 24 17:36:23 -467.353169 0.366215 BFGS: 25 17:36:24 -467.373325 0.348092 BFGS: 26 17:36:24 -467.393972 0.332253 BFGS: 27 17:36:25 -467.415710 0.315729 BFGS: 28 17:36:25 -467.438697 0.300379 BFGS: 29 17:36:26 -467.462953 0.285004 BFGS: 30 17:36:27 -467.488282 0.270233 BFGS: 31 17:36:27 -467.514438 0.255630 BFGS: 32 17:36:28 -467.541103 0.241366 BFGS: 33 17:36:29 -467.567950 0.227280 BFGS: 34 17:36:29 -467.594645 0.213405 BFGS: 35 17:36:30 -467.620863 0.199674 BFGS: 36 17:36:31 -467.646289 0.186084 BFGS: 37 17:36:31 -467.670625 0.172606 BFGS: 38 17:36:32 -467.693588 0.159237 BFGS: 39 17:36:33 -467.714910 0.145967 BFGS: 40 17:36:34 -467.734333 0.132801 BFGS: 41 17:36:34 -467.751614 0.119747 BFGS: 42 17:36:35 -467.766519 0.106828 BFGS: 43 17:36:35 -467.778827 0.094083 BFGS: 44 17:36:36 -467.788358 0.081599 BFGS: 45 17:36:37 -467.795073 0.069613 BFGS: 46 17:36:38 -467.798427 0.067201 BFGS: 47 17:36:39 -467.803691 0.069428 BFGS: 48 17:36:39 -467.806797 0.074734 BFGS: 49 17:36:40 -467.808970 0.078634 BFGS: 50 17:36:40 -467.811093 0.079070 BFGS: 51 17:36:41 -467.813833 0.074635 BFGS: 52 17:36:41 -467.816046 0.066299 BFGS: 53 17:36:42 -467.817142 0.060092 BFGS: 54 17:36:43 -467.817753 0.057893 BFGS: 55 17:36:43 -467.818666 0.057495 BFGS: 56 17:36:44 -467.820418 0.058907 BFGS: 57 17:36:44 -467.823341 0.063592 BFGS: 58 17:36:45 -467.827071 0.069882 BFGS: 59 17:36:45 -467.830546 0.073079 BFGS: 60 17:36:46 -467.833240 0.070149 BFGS: 61 17:36:46 -467.835590 0.061936 BFGS: 62 17:36:47 -467.837747 0.052102 BFGS: 63 17:36:47 -467.839880 0.043205 BFGS: 64 17:36:48 -467.842192 0.045487 BFGS: 65 17:36:48 -467.844763 0.048006 BFGS: 66 17:36:49 -467.847617 0.049351 BFGS: 67 17:36:49 -467.850738 0.049564 BFGS: 68 17:36:50 -467.854085 0.048664 BFGS: 69 17:36:50 -467.857596 0.046643 BFGS: 70 17:36:51 -467.861183 0.043458 BFGS: 71 17:36:51 -467.864732 0.039024 BFGS: 72 17:36:51 -467.868091 0.033264 BFGS: 73 17:36:52 -467.871062 0.026536 BFGS: 74 17:36:52 -467.873202 0.018460 BFGS: 75 17:36:53 -467.874316 0.018370 BFGS: 76 17:36:53 -467.874682 0.018211 BFGS: 77 17:36:54 -467.875397 0.016354 BFGS: 78 17:36:55 -467.876071 0.016899 BFGS: 79 17:36:55 -467.876913 0.018895 BFGS: 80 17:36:56 -467.877854 0.016392 BFGS: 81 17:36:56 -467.878697 0.008981 BFGS: 82 17:36:57 -467.879056 0.003520 BFGS: 83 17:36:57 -467.879128 0.001325 BFGS: 84 17:36:57 -467.879132 0.000540 BFGS: 85 17:36:58 -467.879133 0.000271 BFGS: 86 17:36:58 -467.879133 0.000114 BFGS: 87 17:36:58 -467.879133 0.000018 BFGS: 88 17:36:59 -467.879133 0.000005 BFGS: 89 17:36:59 -467.879133 0.000003 BFGS: 90 17:37:00 -467.879133 0.000001 BFGS: 91 17:37:00 -467.879133 0.000000 BFGS: 92 17:37:01 -467.879133 0.000000 BFGS: 93 17:37:01 -467.879133 0.000000 BFGS: 94 17:37:01 -467.879133 0.000000 BFGS: 95 17:37:01 -467.879133 0.000000 Minimization converged after 95 steps. Maximum force component: 9.169200537728633e-09 eV/Angstrom Maximum stress component: 3.8579431805996535e-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 1.97996342e-33 3.07343672e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90668880e-01 9.46954732e-01] [0.00000000e+00 8.09331120e-01 9.46954732e-01] [3.09331120e-01 5.00000000e-01 4.46954732e-01] [6.90668880e-01 5.00000000e-01 4.46954732e-01] [5.00000000e-01 6.90668880e-01 5.53045268e-01] [5.00000000e-01 3.09331120e-01 5.53045268e-01] [1.90668880e-01 6.59753451e-33 5.30452685e-02] [8.09331120e-01 0.00000000e+00 5.30452685e-02] [1.03654217e-33 1.22757787e-01 8.54545349e-01] [0.00000000e+00 8.77242213e-01 8.54545349e-01] [3.77242213e-01 5.00000000e-01 3.54545349e-01] [6.22757787e-01 5.00000000e-01 3.54545349e-01] [5.00000000e-01 6.22757787e-01 6.45454651e-01] [5.00000000e-01 3.77242213e-01 6.45454651e-01] [1.22757787e-01 1.79475502e-32 1.45454651e-01] [8.77242213e-01 0.00000000e+00 1.45454651e-01] [0.00000000e+00 3.82080655e-01 5.23015050e-01] [0.00000000e+00 6.17919345e-01 5.23015050e-01] [1.17919345e-01 5.00000000e-01 2.30150505e-02] [8.82080655e-01 5.00000000e-01 2.30150505e-02] [5.00000000e-01 8.82080655e-01 9.76984950e-01] [5.00000000e-01 1.17919345e-01 9.76984950e-01] [3.82080655e-01 5.75374580e-33 4.76984950e-01] [6.17919345e-01 0.00000000e+00 4.76984950e-01] [2.54472724e-33 2.40927272e-01 6.00436359e-01] [8.37684757e-33 7.59072728e-01 6.00436359e-01] [2.59072728e-01 5.00000000e-01 1.00436359e-01] [7.40927272e-01 5.00000000e-01 1.00436359e-01] [5.00000000e-01 7.40927272e-01 8.99563641e-01] [5.00000000e-01 2.59072728e-01 8.99563641e-01] [2.40927272e-01 0.00000000e+00 3.99563641e-01] [7.59072728e-01 4.79478817e-33 3.99563641e-01] [0.00000000e+00 3.80508275e-01 6.78687326e-01] [0.00000000e+00 6.19491725e-01 6.78687326e-01] [1.19491725e-01 5.00000000e-01 1.78687326e-01] [8.80508275e-01 5.00000000e-01 1.78687326e-01] [5.00000000e-01 8.80508275e-01 8.21312674e-01] [5.00000000e-01 1.19491725e-01 8.21312674e-01] [3.80508275e-01 1.26356771e-32 3.21312674e-01] [6.19491725e-01 7.35200853e-33 3.21312674e-01] [1.83651036e-01 3.15149885e-01 4.71681461e-01] [8.16348964e-01 6.84850115e-01 4.71681461e-01] [1.84850115e-01 6.83651036e-01 9.71681461e-01] [8.15149885e-01 3.16348964e-01 9.71681461e-01] [3.16348964e-01 8.15149885e-01 2.83185390e-02] [6.83651036e-01 1.84850115e-01 2.83185390e-02] [3.15149885e-01 1.83651036e-01 5.28318539e-01] [6.84850115e-01 8.16348964e-01 5.28318539e-01] [3.16348964e-01 1.84850115e-01 2.83185390e-02] [6.83651036e-01 8.15149885e-01 2.83185390e-02] [3.15149885e-01 8.16348964e-01 5.28318539e-01] [6.84850115e-01 1.83651036e-01 5.28318539e-01] [1.83651036e-01 6.84850115e-01 4.71681461e-01] [8.16348964e-01 3.15149885e-01 4.71681461e-01] [1.84850115e-01 3.16348964e-01 9.71681461e-01] [8.15149885e-01 6.83651036e-01 9.71681461e-01] [2.01537169e-01 1.19320364e-01 6.07775658e-01] [7.98462831e-01 8.80679636e-01 6.07775658e-01] [3.80679636e-01 7.01537169e-01 1.07775658e-01] [6.19320364e-01 2.98462831e-01 1.07775658e-01] [2.98462831e-01 6.19320364e-01 8.92224342e-01] [7.01537169e-01 3.80679636e-01 8.92224342e-01] [1.19320364e-01 2.01537169e-01 3.92224342e-01] [8.80679636e-01 7.98462831e-01 3.92224342e-01] [2.98462831e-01 3.80679636e-01 8.92224342e-01] [7.01537169e-01 6.19320364e-01 8.92224342e-01] [1.19320364e-01 7.98462831e-01 3.92224342e-01] [8.80679636e-01 2.01537169e-01 3.92224342e-01] [2.01537169e-01 8.80679636e-01 6.07775658e-01] [7.98462831e-01 1.19320364e-01 6.07775658e-01] [3.80679636e-01 2.98462831e-01 1.07775658e-01] [6.19320364e-01 7.01537169e-01 1.07775658e-01] [3.22709817e-01 2.34737785e-01 6.77371957e-01] [6.77290183e-01 7.65262215e-01 6.77371957e-01] [2.65262215e-01 8.22709817e-01 1.77371957e-01] [7.34737785e-01 1.77290183e-01 1.77371957e-01] [1.77290183e-01 7.34737785e-01 8.22628043e-01] [8.22709817e-01 2.65262215e-01 8.22628043e-01] [2.34737785e-01 3.22709817e-01 3.22628043e-01] [7.65262215e-01 6.77290183e-01 3.22628043e-01] [1.77290183e-01 2.65262215e-01 8.22628043e-01] [8.22709817e-01 7.34737785e-01 8.22628043e-01] [2.34737785e-01 6.77290183e-01 3.22628043e-01] [7.65262215e-01 3.22709817e-01 3.22628043e-01] [3.22709817e-01 7.65262215e-01 6.77371957e-01] [6.77290183e-01 2.34737785e-01 6.77371957e-01] [2.65262215e-01 1.77290183e-01 1.77371957e-01] [7.34737785e-01 8.22709817e-01 1.77371957e-01] [1.92750249e-01 3.79540461e-01 7.35403003e-01] [8.07249751e-01 6.20459539e-01 7.35403003e-01] [1.20459539e-01 6.92750249e-01 2.35403003e-01] [8.79540461e-01 3.07249751e-01 2.35403003e-01] [3.07249751e-01 8.79540461e-01 7.64596997e-01] [6.92750249e-01 1.20459539e-01 7.64596997e-01] [3.79540461e-01 1.92750249e-01 2.64596997e-01] [6.20459539e-01 8.07249751e-01 2.64596997e-01] [3.07249751e-01 1.20459539e-01 7.64596997e-01] [6.92750249e-01 8.79540461e-01 7.64596997e-01] [3.79540461e-01 8.07249751e-01 2.64596997e-01] [6.20459539e-01 1.92750249e-01 2.64596997e-01] [1.92750249e-01 6.20459539e-01 7.35403003e-01] [8.07249751e-01 3.79540461e-01 7.35403003e-01] [1.20459539e-01 3.07249751e-01 2.35403003e-01] [8.79540461e-01 6.92750249e-01 2.35403003e-01]] cellpar = Cell([[10.242624248671497, -3.569664394182138e-36, -1.700508818128877e-38], [-1.3871433659038238e-36, 10.242624248671486, -1.653072096800558e-18], [-2.8629656590091535e-37, -3.8835039760463254e-18, 24.935862416799974]]) forces = [[ 2.25848168e-67 3.06354446e-48 -1.96709270e-29] [-7.25262129e-67 2.02000146e-30 3.93418540e-29] [-2.64881986e-46 1.37819983e-09 6.81406379e-09] [ 1.08413120e-46 -1.37819983e-09 6.81406379e-09] [-1.37819983e-09 -1.06122032e-27 6.81406379e-09] [ 1.37819983e-09 -1.06122032e-27 6.81406379e-09] [ 2.02000146e-30 1.37819983e-09 -6.81406379e-09] [ 2.64881986e-46 -1.37819983e-09 -6.81406379e-09] [ 1.37819983e-09 1.05970532e-27 -6.81406379e-09] [-1.37819983e-09 1.06172532e-27 -6.81406379e-09] [-1.01000073e-30 -9.16920054e-09 1.89228796e-09] [ 2.02000146e-30 9.16920054e-09 1.89228796e-09] [ 9.16920054e-09 -2.96724379e-28 1.89228796e-09] [-9.16920054e-09 -2.94704377e-28 1.89228796e-09] [ 5.05000365e-31 -9.16920054e-09 -1.89228796e-09] [ 5.05000365e-31 9.16920054e-09 -1.89228796e-09] [-9.16920054e-09 2.94704377e-28 -1.89228796e-09] [ 9.16920054e-09 2.94704377e-28 -1.89228796e-09] [ 2.02000146e-30 -1.12598415e-09 1.01248313e-09] [ 2.02000146e-30 1.12598415e-09 1.01248313e-09] [ 1.12598415e-09 -1.53643825e-28 1.01248313e-09] [-1.12598415e-09 -1.56673827e-28 1.01248313e-09] [ 1.64115000e-46 -1.12598415e-09 -1.01248313e-09] [-4.04000292e-30 1.12598415e-09 -1.01248313e-09] [-1.12598415e-09 1.55663827e-28 -1.01248313e-09] [ 1.12598415e-09 1.59703830e-28 -1.01248313e-09] [-2.57638286e-46 1.82312219e-09 9.35045956e-10] [ 2.36167166e-46 -1.82312219e-09 9.35045956e-10] [-1.82312219e-09 -1.46633786e-28 9.35045956e-10] [ 1.82312219e-09 -1.45623786e-28 9.35045956e-10] [-2.36167166e-46 1.82312219e-09 -9.35045956e-10] [ 2.57638286e-46 -1.82312219e-09 -9.35045956e-10] [ 1.82312219e-09 1.45623786e-28 -9.35045956e-10] [-1.82312219e-09 1.46128786e-28 -9.35045956e-10] [-3.03000219e-30 -3.19461667e-09 -5.50654838e-09] [ 1.01000073e-30 3.19461667e-09 -5.50654838e-09] [ 3.19461667e-09 8.57588247e-28 -5.50654838e-09] [-3.19461667e-09 8.57588247e-28 -5.50654838e-09] [ 1.51500109e-30 -3.19461667e-09 5.50654838e-09] [ 4.04000292e-30 3.19461667e-09 5.50654838e-09] [-3.19461667e-09 -8.57588247e-28 5.50654838e-09] [ 3.19461667e-09 -8.57588247e-28 5.50654838e-09] [ 3.94262308e-09 1.49096976e-09 -3.07328556e-09] [-3.94262308e-09 -1.49096976e-09 -3.07328556e-09] [-1.49096976e-09 3.94262308e-09 -3.07328556e-09] [ 1.49096976e-09 -3.94262308e-09 -3.07328556e-09] [-3.94262308e-09 1.49096976e-09 3.07328556e-09] [ 3.94262308e-09 -1.49096976e-09 3.07328556e-09] [ 1.49096976e-09 3.94262308e-09 3.07328556e-09] [-1.49096976e-09 -3.94262308e-09 3.07328556e-09] [-3.94262308e-09 -1.49096976e-09 3.07328556e-09] [ 3.94262308e-09 1.49096976e-09 3.07328556e-09] [ 1.49096976e-09 -3.94262308e-09 3.07328556e-09] [-1.49096976e-09 3.94262308e-09 3.07328556e-09] [ 3.94262308e-09 -1.49096976e-09 -3.07328556e-09] [-3.94262308e-09 1.49096976e-09 -3.07328556e-09] [-1.49096976e-09 -3.94262308e-09 -3.07328556e-09] [ 1.49096976e-09 3.94262308e-09 -3.07328556e-09] [ 3.80956892e-09 5.71750182e-11 1.40937781e-09] [-3.80956892e-09 -5.71750182e-11 1.40937781e-09] [-5.71750182e-11 3.80956892e-09 1.40937781e-09] [ 5.71750182e-11 -3.80956892e-09 1.40937781e-09] [-3.80956892e-09 5.71750182e-11 -1.40937781e-09] [ 3.80956892e-09 -5.71750182e-11 -1.40937781e-09] [ 5.71750182e-11 3.80956892e-09 -1.40937781e-09] [-5.71750182e-11 -3.80956892e-09 -1.40937781e-09] [-3.80956892e-09 -5.71750182e-11 -1.40937781e-09] [ 3.80956892e-09 5.71750182e-11 -1.40937781e-09] [ 5.71750182e-11 -3.80956892e-09 -1.40937781e-09] [-5.71750182e-11 3.80956892e-09 -1.40937781e-09] [ 3.80956892e-09 -5.71750182e-11 1.40937781e-09] [-3.80956892e-09 5.71750182e-11 1.40937781e-09] [-5.71750182e-11 -3.80956892e-09 1.40937781e-09] [ 5.71750182e-11 3.80956892e-09 1.40937781e-09] [-5.95653401e-09 -5.38452832e-09 -1.00566156e-09] [ 5.95653401e-09 5.38452832e-09 -1.00566156e-09] [ 5.38452832e-09 -5.95653401e-09 -1.00566156e-09] [-5.38452832e-09 5.95653401e-09 -1.00566156e-09] [ 5.95653401e-09 -5.38452832e-09 1.00566156e-09] [-5.95653401e-09 5.38452832e-09 1.00566156e-09] [-5.38452832e-09 -5.95653401e-09 1.00566156e-09] [ 5.38452832e-09 5.95653401e-09 1.00566156e-09] [ 5.95653401e-09 5.38452832e-09 1.00566156e-09] [-5.95653401e-09 -5.38452832e-09 1.00566156e-09] [-5.38452832e-09 5.95653401e-09 1.00566156e-09] [ 5.38452832e-09 -5.95653401e-09 1.00566156e-09] [-5.95653401e-09 5.38452832e-09 -1.00566156e-09] [ 5.95653401e-09 -5.38452832e-09 -1.00566156e-09] [ 5.38452832e-09 5.95653401e-09 -1.00566156e-09] [-5.38452832e-09 -5.95653401e-09 -1.00566156e-09] [ 2.72747015e-09 -5.35283482e-09 3.49388111e-09] [-2.72747015e-09 5.35283482e-09 3.49388111e-09] [ 5.35283482e-09 2.72747015e-09 3.49388111e-09] [-5.35283482e-09 -2.72747015e-09 3.49388111e-09] [-2.72747015e-09 -5.35283482e-09 -3.49388111e-09] [ 2.72747015e-09 5.35283482e-09 -3.49388111e-09] [-5.35283482e-09 2.72747015e-09 -3.49388111e-09] [ 5.35283482e-09 -2.72747015e-09 -3.49388111e-09] [-2.72747015e-09 5.35283482e-09 -3.49388111e-09] [ 2.72747015e-09 -5.35283482e-09 -3.49388111e-09] [-5.35283482e-09 -2.72747015e-09 -3.49388111e-09] [ 5.35283482e-09 2.72747015e-09 -3.49388111e-09] [ 2.72747015e-09 5.35283482e-09 3.49388111e-09] [-2.72747015e-09 -5.35283482e-09 3.49388111e-09] [ 5.35283482e-09 -2.72747015e-09 3.49388111e-09] [-5.35283482e-09 2.72747015e-09 3.49388111e-09]] stress = [-3.85794318e-11 -3.85794318e-11 3.05217635e-11 5.03700464e-27 1.93038892e-34 2.07299393e-50] energy per atom = -4.413954081357613 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0