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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 17:24:33 -461.328596 2.0843 BFGS: 1 17:24:33 -462.676393 1.1421 BFGS: 2 17:24:33 -463.890376 0.9560 BFGS: 3 17:24:33 -464.301815 0.7309 BFGS: 4 17:24:33 -464.639603 0.4768 BFGS: 5 17:24:33 -464.775737 0.4822 BFGS: 6 17:24:33 -465.031432 0.5429 BFGS: 7 17:24:33 -465.181520 0.5123 BFGS: 8 17:24:33 -465.268699 0.5196 BFGS: 9 17:24:33 -465.327227 0.5176 BFGS: 10 17:24:33 -465.391532 0.5033 BFGS: 11 17:24:33 -465.453879 0.4794 BFGS: 12 17:24:33 -465.507501 0.4532 BFGS: 13 17:24:34 -465.551879 0.4274 BFGS: 14 17:24:34 -465.587562 0.4038 BFGS: 15 17:24:34 -465.617356 0.3831 BFGS: 16 17:24:34 -465.643773 0.3651 BFGS: 17 17:24:34 -465.667831 0.3498 BFGS: 18 17:24:34 -465.689861 0.3365 BFGS: 19 17:24:34 -465.710859 0.3246 BFGS: 20 17:24:34 -465.732190 0.3128 BFGS: 21 17:24:34 -465.754378 0.3006 BFGS: 22 17:24:34 -465.777271 0.2879 BFGS: 23 17:24:34 -465.800524 0.2747 BFGS: 24 17:24:34 -465.823781 0.2612 BFGS: 25 17:24:34 -465.846713 0.2475 BFGS: 26 17:24:34 -465.869018 0.2336 BFGS: 27 17:24:34 -465.890434 0.2195 BFGS: 28 17:24:34 -465.910734 0.2053 BFGS: 29 17:24:34 -465.929736 0.1911 BFGS: 30 17:24:34 -465.947295 0.1769 BFGS: 31 17:24:34 -465.963299 0.1626 BFGS: 32 17:24:34 -465.977670 0.1484 BFGS: 33 17:24:34 -465.990352 0.1341 BFGS: 34 17:24:34 -466.001309 0.1200 BFGS: 35 17:24:34 -466.010524 0.1058 BFGS: 36 17:24:34 -466.017999 0.0918 BFGS: 37 17:24:34 -466.023760 0.0778 BFGS: 38 17:24:34 -466.027888 0.0639 BFGS: 39 17:24:34 -466.030639 0.0575 BFGS: 40 17:24:34 -466.032202 0.0591 BFGS: 41 17:24:34 -466.035358 0.0567 BFGS: 42 17:24:34 -466.037183 0.0509 BFGS: 43 17:24:34 -466.038337 0.0576 BFGS: 44 17:24:34 -466.039335 0.0619 BFGS: 45 17:24:34 -466.040975 0.0642 BFGS: 46 17:24:34 -466.042895 0.0609 BFGS: 47 17:24:35 -466.044313 0.0528 BFGS: 48 17:24:35 -466.044999 0.0475 BFGS: 49 17:24:35 -466.045522 0.0494 BFGS: 50 17:24:35 -466.046374 0.0499 BFGS: 51 17:24:35 -466.047837 0.0477 BFGS: 52 17:24:35 -466.050098 0.0500 BFGS: 53 17:24:35 -466.053057 0.0520 BFGS: 54 17:24:35 -466.056316 0.0515 BFGS: 55 17:24:35 -466.059165 0.0494 BFGS: 56 17:24:35 -466.061191 0.0429 BFGS: 57 17:24:35 -466.062810 0.0435 BFGS: 58 17:24:35 -466.064333 0.0436 BFGS: 59 17:24:35 -466.066108 0.0408 BFGS: 60 17:24:35 -466.068353 0.0390 BFGS: 61 17:24:36 -466.071096 0.0403 BFGS: 62 17:24:36 -466.074127 0.0423 BFGS: 63 17:24:36 -466.076134 0.0365 BFGS: 64 17:24:36 -466.077030 0.0224 BFGS: 65 17:24:37 -466.077671 0.0207 BFGS: 66 17:24:37 -466.078199 0.0214 BFGS: 67 17:24:38 -466.078858 0.0302 BFGS: 68 17:24:39 -466.079569 0.0352 BFGS: 69 17:24:39 -466.080167 0.0266 BFGS: 70 17:24:39 -466.080508 0.0114 BFGS: 71 17:24:39 -466.080635 0.0026 BFGS: 72 17:24:40 -466.080662 0.0013 BFGS: 73 17:24:40 -466.080665 0.0005 BFGS: 74 17:24:40 -466.080665 0.0001 BFGS: 75 17:24:40 -466.080665 0.0000 BFGS: 76 17:24:40 -466.080665 0.0000 BFGS: 77 17:24:41 -466.080665 0.0000 BFGS: 78 17:24:41 -466.080665 0.0000 BFGS: 79 17:24:41 -466.080665 0.0000 BFGS: 80 17:24:41 -466.080665 0.0000 BFGS: 81 17:24:41 -466.080665 0.0000 BFGS: 82 17:24:41 -466.080665 0.0000 BFGS: 83 17:24:42 -466.080665 0.0000 Minimization converged after 83 steps. Maximum force component: 8.38139174036412e-09 eV/Angstrom Maximum stress component: 4.266657297416119e-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 = [[1.98800293e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90462006e-01 9.47386894e-01] [8.51492457e-33 8.09537994e-01 9.47386894e-01] [3.09537994e-01 5.00000000e-01 4.47386894e-01] [6.90462006e-01 5.00000000e-01 4.47386894e-01] [5.00000000e-01 6.90462006e-01 5.52613106e-01] [5.00000000e-01 3.09537994e-01 5.52613106e-01] [1.90462006e-01 0.00000000e+00 5.26131056e-02] [8.09537994e-01 1.42817445e-32 5.26131056e-02] [0.00000000e+00 1.25617975e-01 8.54569329e-01] [2.33011249e-33 8.74382025e-01 8.54569329e-01] [3.74382025e-01 5.00000000e-01 3.54569329e-01] [6.25617975e-01 5.00000000e-01 3.54569329e-01] [5.00000000e-01 6.25617975e-01 6.45430671e-01] [5.00000000e-01 3.74382025e-01 6.45430671e-01] [1.25617975e-01 0.00000000e+00 1.45430671e-01] [8.74382025e-01 2.37589444e-32 1.45430671e-01] [0.00000000e+00 3.81392482e-01 5.22387799e-01] [1.63308635e-33 6.18607518e-01 5.22387799e-01] [1.18607518e-01 5.00000000e-01 2.23877995e-02] [8.81392482e-01 5.00000000e-01 2.23877995e-02] [5.00000000e-01 8.81392482e-01 9.77612201e-01] [5.00000000e-01 1.18607518e-01 9.77612201e-01] [3.81392482e-01 3.25955383e-33 4.77612201e-01] [6.18607518e-01 1.62977692e-32 4.77612201e-01] [2.40773644e-33 2.42716765e-01 6.00842927e-01] [2.48466342e-33 7.57283235e-01 6.00842927e-01] [2.57283235e-01 5.00000000e-01 1.00842927e-01] [7.42716765e-01 5.00000000e-01 1.00842927e-01] [5.00000000e-01 7.42716765e-01 8.99157073e-01] [5.00000000e-01 2.57283235e-01 8.99157073e-01] [2.42716765e-01 9.04384878e-34 3.99157073e-01] [7.57283235e-01 0.00000000e+00 3.99157073e-01] [0.00000000e+00 3.80277014e-01 6.79168961e-01] [0.00000000e+00 6.19722986e-01 6.79168961e-01] [1.19722986e-01 5.00000000e-01 1.79168961e-01] [8.80277014e-01 5.00000000e-01 1.79168961e-01] [5.00000000e-01 8.80277014e-01 8.20831039e-01] [5.00000000e-01 1.19722986e-01 8.20831039e-01] [3.80277014e-01 7.08434821e-33 3.20831039e-01] [6.19722986e-01 1.88413516e-34 3.20831039e-01] [1.84308459e-01 3.15292876e-01 4.71665222e-01] [8.15691541e-01 6.84707124e-01 4.71665222e-01] [1.84707124e-01 6.84308459e-01 9.71665222e-01] [8.15292876e-01 3.15691541e-01 9.71665222e-01] [3.15691541e-01 8.15292876e-01 2.83347780e-02] [6.84308459e-01 1.84707124e-01 2.83347780e-02] [3.15292876e-01 1.84308459e-01 5.28334778e-01] [6.84707124e-01 8.15691541e-01 5.28334778e-01] [3.15691541e-01 1.84707124e-01 2.83347780e-02] [6.84308459e-01 8.15292876e-01 2.83347780e-02] [3.15292876e-01 8.15691541e-01 5.28334778e-01] [6.84707124e-01 1.84308459e-01 5.28334778e-01] [1.84308459e-01 6.84707124e-01 4.71665222e-01] [8.15691541e-01 3.15292876e-01 4.71665222e-01] [1.84707124e-01 3.15691541e-01 9.71665222e-01] [8.15292876e-01 6.84308459e-01 9.71665222e-01] [2.00468469e-01 1.20228857e-01 6.07461445e-01] [7.99531531e-01 8.79771143e-01 6.07461445e-01] [3.79771143e-01 7.00468469e-01 1.07461445e-01] [6.20228857e-01 2.99531531e-01 1.07461445e-01] [2.99531531e-01 6.20228857e-01 8.92538555e-01] [7.00468469e-01 3.79771143e-01 8.92538555e-01] [1.20228857e-01 2.00468469e-01 3.92538555e-01] [8.79771143e-01 7.99531531e-01 3.92538555e-01] [2.99531531e-01 3.79771143e-01 8.92538555e-01] [7.00468469e-01 6.20228857e-01 8.92538555e-01] [1.20228857e-01 7.99531531e-01 3.92538555e-01] [8.79771143e-01 2.00468469e-01 3.92538555e-01] [2.00468469e-01 8.79771143e-01 6.07461445e-01] [7.99531531e-01 1.20228857e-01 6.07461445e-01] [3.79771143e-01 2.99531531e-01 1.07461445e-01] [6.20228857e-01 7.00468469e-01 1.07461445e-01] [3.22248098e-01 2.33545912e-01 6.77503253e-01] [6.77751902e-01 7.66454088e-01 6.77503253e-01] [2.66454088e-01 8.22248098e-01 1.77503253e-01] [7.33545912e-01 1.77751902e-01 1.77503253e-01] [1.77751902e-01 7.33545912e-01 8.22496747e-01] [8.22248098e-01 2.66454088e-01 8.22496747e-01] [2.33545912e-01 3.22248098e-01 3.22496747e-01] [7.66454088e-01 6.77751902e-01 3.22496747e-01] [1.77751902e-01 2.66454088e-01 8.22496747e-01] [8.22248098e-01 7.33545912e-01 8.22496747e-01] [2.33545912e-01 6.77751902e-01 3.22496747e-01] [7.66454088e-01 3.22248098e-01 3.22496747e-01] [3.22248098e-01 7.66454088e-01 6.77503253e-01] [6.77751902e-01 2.33545912e-01 6.77503253e-01] [2.66454088e-01 1.77751902e-01 1.77503253e-01] [7.33545912e-01 8.22248098e-01 1.77503253e-01] [1.92258063e-01 3.79346789e-01 7.34678615e-01] [8.07741937e-01 6.20653211e-01 7.34678615e-01] [1.20653211e-01 6.92258063e-01 2.34678615e-01] [8.79346789e-01 3.07741937e-01 2.34678615e-01] [3.07741937e-01 8.79346789e-01 7.65321385e-01] [6.92258063e-01 1.20653211e-01 7.65321385e-01] [3.79346789e-01 1.92258063e-01 2.65321385e-01] [6.20653211e-01 8.07741937e-01 2.65321385e-01] [3.07741937e-01 1.20653211e-01 7.65321385e-01] [6.92258063e-01 8.79346789e-01 7.65321385e-01] [3.79346789e-01 8.07741937e-01 2.65321385e-01] [6.20653211e-01 1.92258063e-01 2.65321385e-01] [1.92258063e-01 6.20653211e-01 7.34678615e-01] [8.07741937e-01 3.79346789e-01 7.34678615e-01] [1.20653211e-01 3.07741937e-01 2.34678615e-01] [8.79346789e-01 6.92258063e-01 2.34678615e-01]] cellpar = Cell([[10.221824754836177, -3.5598529920910015e-36, 1.186214989443712e-37], [8.362258960189936e-37, 10.221824754836177, 1.1669605965468399e-18], [-1.6770385169335935e-37, 2.751383934382159e-18, 24.792196438945684]]) forces = [[ 7.55962306e-31 2.51987435e-31 9.77879726e-30] [-6.61475061e-68 1.08522961e-48 9.77879726e-30] [-1.00794974e-30 1.19694192e-09 -2.25301746e-10] [ 1.00794974e-30 -1.19694192e-09 -2.25301746e-10] [-1.19694192e-09 -2.60114465e-29 -2.25301746e-10] [ 1.19694192e-09 -2.39955471e-29 -2.25301746e-10] [ 9.63952640e-47 1.19694192e-09 2.25301746e-10] [-9.94433175e-47 -1.19694192e-09 2.25301746e-10] [ 1.19694192e-09 2.29875973e-29 2.25301746e-10] [-1.19694192e-09 2.29875973e-29 2.25301746e-10] [ 1.00794974e-30 8.38139174e-09 -1.50228749e-09] [ 1.00794974e-30 -8.38139174e-09 -1.50228749e-09] [-8.38139174e-09 -1.70752390e-28 -1.50228749e-09] [ 8.38139174e-09 -1.65712642e-28 -1.50228749e-09] [ 6.75501914e-46 8.38139174e-09 1.50228749e-09] [-6.95826002e-46 -8.38139174e-09 1.50228749e-09] [ 8.38139174e-09 1.64704692e-28 1.50228749e-09] [-8.38139174e-09 1.68736491e-28 1.50228749e-09] [ 5.03974871e-31 3.52917701e-09 -2.13564333e-09] [-2.74268213e-46 -3.52917701e-09 -2.13564333e-09] [-3.52917701e-09 -2.34993143e-28 -2.13564333e-09] [ 3.52917701e-09 -2.39024942e-28 -2.13564333e-09] [ 4.03179896e-30 3.52917701e-09 2.13564333e-09] [-3.03160822e-46 -3.52917701e-09 2.13564333e-09] [ 3.52917701e-09 2.34993143e-28 2.13564333e-09] [-3.52917701e-09 2.39276930e-28 2.13564333e-09] [-2.01589948e-30 2.72781998e-10 -5.78379283e-09] [ 1.00794974e-30 -2.72781998e-10 -5.78379283e-09] [-2.72781998e-10 -6.40864775e-28 -5.78379283e-09] [ 2.72781998e-10 -6.43888624e-28 -5.78379283e-09] [ 2.01589948e-30 2.72781998e-10 5.78379283e-09] [-2.01589948e-30 -2.72781998e-10 5.78379283e-09] [ 2.72781998e-10 6.38848875e-28 5.78379283e-09] [-2.72781998e-10 6.41872725e-28 5.78379283e-09] [-1.00794974e-30 3.76039600e-09 -2.43409900e-09] [ 1.00794974e-30 -3.76039600e-09 -2.43409900e-09] [-3.76039600e-09 -2.74162802e-28 -2.43409900e-09] [ 3.76039600e-09 -2.72146902e-28 -2.43409900e-09] [ 2.91164883e-46 3.76039600e-09 2.43409900e-09] [-3.24095227e-46 -3.76039600e-09 2.43409900e-09] [ 3.76039600e-09 2.71138952e-28 2.43409900e-09] [-3.76039600e-09 2.73154852e-28 2.43409900e-09] [-1.76886080e-09 6.03661756e-10 1.28257315e-09] [ 1.76886080e-09 -6.03661756e-10 1.28257315e-09] [-6.03661756e-10 -1.76886080e-09 1.28257315e-09] [ 6.03661756e-10 1.76886080e-09 1.28257315e-09] [ 1.76886080e-09 6.03661756e-10 -1.28257315e-09] [-1.76886080e-09 -6.03661756e-10 -1.28257315e-09] [ 6.03661756e-10 -1.76886080e-09 -1.28257315e-09] [-6.03661756e-10 1.76886080e-09 -1.28257315e-09] [ 1.76886080e-09 -6.03661756e-10 -1.28257315e-09] [-1.76886080e-09 6.03661756e-10 -1.28257315e-09] [ 6.03661756e-10 1.76886080e-09 -1.28257315e-09] [-6.03661756e-10 -1.76886080e-09 -1.28257315e-09] [-1.76886080e-09 -6.03661756e-10 1.28257315e-09] [ 1.76886080e-09 6.03661756e-10 1.28257315e-09] [-6.03661756e-10 1.76886080e-09 1.28257315e-09] [ 6.03661756e-10 -1.76886080e-09 1.28257315e-09] [ 3.13243598e-09 3.87121835e-10 1.32235054e-09] [-3.13243598e-09 -3.87121835e-10 1.32235054e-09] [-3.87121835e-10 3.13243598e-09 1.32235054e-09] [ 3.87121835e-10 -3.13243598e-09 1.32235054e-09] [-3.13243598e-09 3.87121835e-10 -1.32235054e-09] [ 3.13243598e-09 -3.87121835e-10 -1.32235054e-09] [ 3.87121835e-10 3.13243598e-09 -1.32235054e-09] [-3.87121835e-10 -3.13243598e-09 -1.32235054e-09] [-3.13243598e-09 -3.87121835e-10 -1.32235054e-09] [ 3.13243598e-09 3.87121835e-10 -1.32235054e-09] [ 3.87121835e-10 -3.13243598e-09 -1.32235054e-09] [-3.87121835e-10 3.13243598e-09 -1.32235054e-09] [ 3.13243598e-09 -3.87121835e-10 1.32235054e-09] [-3.13243598e-09 3.87121835e-10 1.32235054e-09] [-3.87121835e-10 -3.13243598e-09 1.32235054e-09] [ 3.87121835e-10 3.13243598e-09 1.32235054e-09] [ 3.57785909e-09 -2.96320058e-09 8.85147975e-10] [-3.57785909e-09 2.96320058e-09 8.85147975e-10] [ 2.96320058e-09 3.57785909e-09 8.85147975e-10] [-2.96320058e-09 -3.57785909e-09 8.85147975e-10] [-3.57785909e-09 -2.96320058e-09 -8.85147975e-10] [ 3.57785909e-09 2.96320058e-09 -8.85147975e-10] [-2.96320058e-09 3.57785909e-09 -8.85147975e-10] [ 2.96320058e-09 -3.57785909e-09 -8.85147975e-10] [-3.57785909e-09 2.96320058e-09 -8.85147975e-10] [ 3.57785909e-09 -2.96320058e-09 -8.85147975e-10] [-2.96320058e-09 -3.57785909e-09 -8.85147975e-10] [ 2.96320058e-09 3.57785909e-09 -8.85147975e-10] [ 3.57785909e-09 2.96320058e-09 8.85147975e-10] [-3.57785909e-09 -2.96320058e-09 8.85147975e-10] [ 2.96320058e-09 -3.57785909e-09 8.85147975e-10] [-2.96320058e-09 3.57785909e-09 8.85147975e-10] [ 1.02358519e-09 2.38699595e-10 7.71654793e-09] [-1.02358519e-09 -2.38699595e-10 7.71654793e-09] [-2.38699595e-10 1.02358519e-09 7.71654793e-09] [ 2.38699595e-10 -1.02358519e-09 7.71654793e-09] [-1.02358519e-09 2.38699595e-10 -7.71654793e-09] [ 1.02358519e-09 -2.38699595e-10 -7.71654793e-09] [ 2.38699595e-10 1.02358519e-09 -7.71654793e-09] [-2.38699595e-10 -1.02358519e-09 -7.71654793e-09] [-1.02358519e-09 -2.38699595e-10 -7.71654793e-09] [ 1.02358519e-09 2.38699595e-10 -7.71654793e-09] [ 2.38699595e-10 -1.02358519e-09 -7.71654793e-09] [-2.38699595e-10 1.02358519e-09 -7.71654793e-09] [ 1.02358519e-09 -2.38699595e-10 7.71654793e-09] [-1.02358519e-09 2.38699595e-10 7.71654793e-09] [-2.38699595e-10 -1.02358519e-09 7.71654793e-09] [ 2.38699595e-10 1.02358519e-09 7.71654793e-09]] stress = [-4.26665730e-11 -4.26665730e-11 -3.63742881e-11 9.08015211e-27 1.15881077e-48 -2.97182795e-64] energy per atom = -4.396987407882102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0