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 15:26:12 -459.564385 3.8300 BFGS: 1 15:26:12 -462.642610 3.1425 BFGS: 2 15:26:12 -464.545035 1.6432 BFGS: 3 15:26:12 -465.344614 0.8766 BFGS: 4 15:26:12 -465.638473 0.6694 BFGS: 5 15:26:13 -465.851357 0.7191 BFGS: 6 15:26:13 -466.146557 0.7278 BFGS: 7 15:26:13 -466.334992 0.7229 BFGS: 8 15:26:13 -466.433357 0.7255 BFGS: 9 15:26:13 -466.508775 0.6469 BFGS: 10 15:26:14 -466.606379 0.6288 BFGS: 11 15:26:14 -466.714421 0.6179 BFGS: 12 15:26:14 -466.805429 0.5862 BFGS: 13 15:26:14 -466.887575 0.5790 BFGS: 14 15:26:14 -466.961502 0.5520 BFGS: 15 15:26:15 -467.028278 0.5380 BFGS: 16 15:26:15 -467.087743 0.5153 BFGS: 17 15:26:15 -467.140061 0.4974 BFGS: 18 15:26:15 -467.185504 0.4771 BFGS: 19 15:26:15 -467.224531 0.4575 BFGS: 20 15:26:16 -467.257805 0.4391 BFGS: 21 15:26:16 -467.286239 0.4190 BFGS: 22 15:26:16 -467.310791 0.4020 BFGS: 23 15:26:16 -467.332733 0.3824 BFGS: 24 15:26:16 -467.353169 0.3662 BFGS: 25 15:26:17 -467.373325 0.3481 BFGS: 26 15:26:17 -467.393972 0.3323 BFGS: 27 15:26:17 -467.415710 0.3157 BFGS: 28 15:26:17 -467.438697 0.3004 BFGS: 29 15:26:17 -467.462953 0.2850 BFGS: 30 15:26:18 -467.488282 0.2702 BFGS: 31 15:26:18 -467.514438 0.2556 BFGS: 32 15:26:18 -467.541103 0.2414 BFGS: 33 15:26:18 -467.567950 0.2273 BFGS: 34 15:26:18 -467.594645 0.2134 BFGS: 35 15:26:19 -467.620863 0.1997 BFGS: 36 15:26:19 -467.646289 0.1861 BFGS: 37 15:26:19 -467.670625 0.1726 BFGS: 38 15:26:19 -467.693588 0.1592 BFGS: 39 15:26:19 -467.714910 0.1460 BFGS: 40 15:26:20 -467.734333 0.1328 BFGS: 41 15:26:20 -467.751614 0.1197 BFGS: 42 15:26:20 -467.766519 0.1068 BFGS: 43 15:26:20 -467.778827 0.0941 BFGS: 44 15:26:20 -467.788358 0.0816 BFGS: 45 15:26:20 -467.795073 0.0696 BFGS: 46 15:26:21 -467.798427 0.0672 BFGS: 47 15:26:21 -467.803691 0.0694 BFGS: 48 15:26:21 -467.806797 0.0747 BFGS: 49 15:26:21 -467.808970 0.0786 BFGS: 50 15:26:21 -467.811093 0.0791 BFGS: 51 15:26:21 -467.813833 0.0746 BFGS: 52 15:26:22 -467.816046 0.0663 BFGS: 53 15:26:22 -467.817142 0.0601 BFGS: 54 15:26:22 -467.817753 0.0579 BFGS: 55 15:26:22 -467.818666 0.0575 BFGS: 56 15:26:22 -467.820418 0.0589 BFGS: 57 15:26:22 -467.823341 0.0636 BFGS: 58 15:26:23 -467.827071 0.0699 BFGS: 59 15:26:23 -467.830546 0.0731 BFGS: 60 15:26:23 -467.833240 0.0701 BFGS: 61 15:26:23 -467.835590 0.0619 BFGS: 62 15:26:23 -467.837747 0.0521 BFGS: 63 15:26:24 -467.839880 0.0432 BFGS: 64 15:26:24 -467.842192 0.0455 BFGS: 65 15:26:24 -467.844763 0.0480 BFGS: 66 15:26:24 -467.847617 0.0494 BFGS: 67 15:26:24 -467.850738 0.0496 BFGS: 68 15:26:24 -467.854085 0.0487 BFGS: 69 15:26:25 -467.857596 0.0466 BFGS: 70 15:26:25 -467.861183 0.0435 BFGS: 71 15:26:25 -467.864732 0.0390 BFGS: 72 15:26:25 -467.868091 0.0333 BFGS: 73 15:26:25 -467.871062 0.0265 BFGS: 74 15:26:26 -467.873202 0.0185 BFGS: 75 15:26:26 -467.874316 0.0184 BFGS: 76 15:26:26 -467.874682 0.0182 BFGS: 77 15:26:26 -467.875397 0.0164 BFGS: 78 15:26:26 -467.876071 0.0169 BFGS: 79 15:26:26 -467.876913 0.0189 BFGS: 80 15:26:27 -467.877854 0.0164 BFGS: 81 15:26:27 -467.878697 0.0090 BFGS: 82 15:26:27 -467.879056 0.0035 BFGS: 83 15:26:27 -467.879128 0.0013 BFGS: 84 15:26:27 -467.879132 0.0005 BFGS: 85 15:26:27 -467.879133 0.0003 BFGS: 86 15:26:28 -467.879133 0.0001 BFGS: 87 15:26:28 -467.879133 0.0000 BFGS: 88 15:26:28 -467.879133 0.0000 BFGS: 89 15:26:28 -467.879133 0.0000 BFGS: 90 15:26:28 -467.879133 0.0000 BFGS: 91 15:26:28 -467.879133 0.0000 BFGS: 92 15:26:29 -467.879133 0.0000 BFGS: 93 15:26:29 -467.879133 0.0000 BFGS: 94 15:26:29 -467.879133 0.0000 BFGS: 95 15:26:29 -467.879133 0.0000 Minimization converged after 95 steps. Maximum force component: 9.169244606643817e-09 eV/Angstrom Maximum stress component: 3.857971563686063e-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 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.94993154e-34 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 5.77254890e-33 5.30452685e-02] [8.09331120e-01 0.00000000e+00 5.30452685e-02] [1.77380493e-34 1.22757787e-01 8.54545349e-01] [5.50003061e-34 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 1.95552145e-33 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 3.76061817e-33 4.76984950e-01] [6.17919345e-01 3.61019345e-33 4.76984950e-01] [2.71096107e-33 2.40927272e-01 6.00436359e-01] [0.00000000e+00 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 3.45976872e-33 3.99563641e-01] [7.59072728e-01 9.02548361e-34 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 6.46826326e-33 3.21312674e-01] [6.19491725e-01 6.76911271e-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([[10.242624248671495, -9.126542800586307e-37, -1.021566557720089e-36], [2.506236919934158e-36, 10.242624248671484, 1.1723158977493627e-17], [-5.773335543334865e-53, 2.7720490720899905e-17, 24.935862416799978]]) forces = [[-9.88536163e-67 -4.04000292e-30 2.95063905e-29] [ 1.35923722e-66 5.55500401e-30 5.90127810e-29] [-2.02000146e-30 1.37810938e-09 6.81413698e-09] [ 2.02000146e-30 -1.37810938e-09 6.81413698e-09] [-1.37810938e-09 7.57533524e-27 6.81413698e-09] [ 1.37810938e-09 7.57435680e-27 6.81413698e-09] [-4.04000292e-30 1.37810938e-09 -6.81413698e-09] [-4.04000292e-30 -1.37810938e-09 -6.81413698e-09] [ 1.37810938e-09 -7.57803778e-27 -6.81413698e-09] [-1.37810938e-09 -7.57255774e-27 -6.81413698e-09] [-1.26250091e-30 -9.16924461e-09 1.89221666e-09] [ 1.26250091e-30 9.16924461e-09 1.89221666e-09] [ 9.16924461e-09 2.10352357e-27 1.89221666e-09] [-9.16924461e-09 2.10554358e-27 1.89221666e-09] [ 2.02000146e-30 -9.16924461e-09 -1.89221666e-09] [-2.02000146e-30 9.16924461e-09 -1.89221666e-09] [-9.16924461e-09 -2.10352357e-27 -1.89221666e-09] [ 9.16924461e-09 -2.10453358e-27 -1.89221666e-09] [-2.52500182e-30 -1.12609195e-09 1.01226565e-09] [-3.53500255e-30 1.12609195e-09 1.01226565e-09] [ 1.12609195e-09 1.12126699e-27 1.01226565e-09] [-1.12609195e-09 1.12530700e-27 1.01226565e-09] [-2.75540052e-46 -1.12609195e-09 -1.01226565e-09] [ 2.75540052e-46 1.12609195e-09 -1.01226565e-09] [-1.12609195e-09 -1.12934700e-27 -1.01226565e-09] [ 1.12609195e-09 -1.12530700e-27 -1.01226565e-09] [-4.54500328e-30 1.82309497e-09 9.35128966e-10] [-4.46087624e-46 -1.82309497e-09 9.35128966e-10] [-1.82309497e-09 1.03955634e-27 9.35128966e-10] [ 1.82309497e-09 1.03955634e-27 9.35128966e-10] [ 4.46087624e-46 1.82309497e-09 -9.35128966e-10] [-4.04000292e-30 -1.82309497e-09 -9.35128966e-10] [ 1.82309497e-09 -1.03955634e-27 -9.35128966e-10] [-1.82309497e-09 -1.03955634e-27 -9.35128966e-10] [-2.02000146e-30 -3.19460091e-09 -5.50665182e-09] [ 2.52500182e-30 3.19460091e-09 -5.50665182e-09] [ 3.19460091e-09 -6.12057858e-27 -5.50665182e-09] [-3.19460091e-09 -6.12057858e-27 -5.50665182e-09] [-7.81677287e-46 -3.19460091e-09 5.50665182e-09] [ 7.81677287e-46 3.19460091e-09 5.50665182e-09] [-3.19460091e-09 6.12259858e-27 5.50665182e-09] [ 3.19460091e-09 6.12209358e-27 5.50665182e-09] [ 3.94253688e-09 1.49095363e-09 -3.07310282e-09] [-3.94253688e-09 -1.49095363e-09 -3.07310282e-09] [-1.49095363e-09 3.94253688e-09 -3.07310282e-09] [ 1.49095363e-09 -3.94253688e-09 -3.07310282e-09] [-3.94253688e-09 1.49095363e-09 3.07310282e-09] [ 3.94253688e-09 -1.49095363e-09 3.07310282e-09] [ 1.49095363e-09 3.94253688e-09 3.07310282e-09] [-1.49095363e-09 -3.94253688e-09 3.07310282e-09] [-3.94253688e-09 -1.49095363e-09 3.07310282e-09] [ 3.94253688e-09 1.49095363e-09 3.07310282e-09] [ 1.49095363e-09 -3.94253688e-09 3.07310282e-09] [-1.49095363e-09 3.94253688e-09 3.07310282e-09] [ 3.94253688e-09 -1.49095363e-09 -3.07310282e-09] [-3.94253688e-09 1.49095363e-09 -3.07310282e-09] [-1.49095363e-09 -3.94253688e-09 -3.07310282e-09] [ 1.49095363e-09 3.94253688e-09 -3.07310282e-09] [ 3.80955149e-09 5.71839381e-11 1.40941874e-09] [-3.80955149e-09 -5.71839381e-11 1.40941874e-09] [-5.71839381e-11 3.80955149e-09 1.40941874e-09] [ 5.71839381e-11 -3.80955149e-09 1.40941874e-09] [-3.80955149e-09 5.71839381e-11 -1.40941874e-09] [ 3.80955149e-09 -5.71839381e-11 -1.40941874e-09] [ 5.71839381e-11 3.80955149e-09 -1.40941874e-09] [-5.71839381e-11 -3.80955149e-09 -1.40941874e-09] [-3.80955149e-09 -5.71839381e-11 -1.40941874e-09] [ 3.80955149e-09 5.71839381e-11 -1.40941874e-09] [ 5.71839381e-11 -3.80955149e-09 -1.40941874e-09] [-5.71839381e-11 3.80955149e-09 -1.40941874e-09] [ 3.80955149e-09 -5.71839381e-11 1.40941874e-09] [-3.80955149e-09 5.71839381e-11 1.40941874e-09] [-5.71839381e-11 -3.80955149e-09 1.40941874e-09] [ 5.71839381e-11 3.80955149e-09 1.40941874e-09] [-5.95651248e-09 -5.38457381e-09 -1.00562872e-09] [ 5.95651248e-09 5.38457381e-09 -1.00562872e-09] [ 5.38457381e-09 -5.95651248e-09 -1.00562872e-09] [-5.38457381e-09 5.95651248e-09 -1.00562872e-09] [ 5.95651248e-09 -5.38457381e-09 1.00562872e-09] [-5.95651248e-09 5.38457381e-09 1.00562872e-09] [-5.38457381e-09 -5.95651248e-09 1.00562872e-09] [ 5.38457381e-09 5.95651248e-09 1.00562872e-09] [ 5.95651248e-09 5.38457381e-09 1.00562872e-09] [-5.95651248e-09 -5.38457381e-09 1.00562872e-09] [-5.38457381e-09 5.95651248e-09 1.00562872e-09] [ 5.38457381e-09 -5.95651248e-09 1.00562872e-09] [-5.95651248e-09 5.38457381e-09 -1.00562872e-09] [ 5.95651248e-09 -5.38457381e-09 -1.00562872e-09] [ 5.38457381e-09 5.95651248e-09 -1.00562872e-09] [-5.38457381e-09 -5.95651248e-09 -1.00562872e-09] [ 2.72750984e-09 -5.35287148e-09 3.49399779e-09] [-2.72750984e-09 5.35287148e-09 3.49399779e-09] [ 5.35287148e-09 2.72750984e-09 3.49399779e-09] [-5.35287148e-09 -2.72750984e-09 3.49399779e-09] [-2.72750984e-09 -5.35287148e-09 -3.49399779e-09] [ 2.72750984e-09 5.35287148e-09 -3.49399779e-09] [-5.35287148e-09 2.72750984e-09 -3.49399779e-09] [ 5.35287148e-09 -2.72750984e-09 -3.49399779e-09] [-2.72750984e-09 5.35287148e-09 -3.49399779e-09] [ 2.72750984e-09 -5.35287148e-09 -3.49399779e-09] [-5.35287148e-09 -2.72750984e-09 -3.49399779e-09] [ 5.35287148e-09 2.72750984e-09 -3.49399779e-09] [ 2.72750984e-09 5.35287148e-09 3.49399779e-09] [-2.72750984e-09 -5.35287148e-09 3.49399779e-09] [ 5.35287148e-09 -2.72750984e-09 3.49399779e-09] [-5.35287148e-09 2.72750984e-09 3.49399779e-09]] stress = [-3.85797156e-11 -3.85797156e-11 3.05216562e-11 -6.04258065e-27 -6.17724456e-33 -3.13748095e-63] energy per atom = -4.413954081357616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0