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: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== 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 09:49:56 -450.435031 3.190095 BFGS: 1 09:49:56 -452.784736 1.131492 BFGS: 2 09:49:57 -453.432776 0.607674 BFGS: 3 09:49:57 -453.640515 0.543674 BFGS: 4 09:49:57 -453.893655 0.446013 BFGS: 5 09:49:58 -454.037956 0.410394 BFGS: 6 09:49:58 -454.154951 0.409775 BFGS: 7 09:49:58 -454.199722 0.413485 BFGS: 8 09:49:58 -454.237755 0.407049 BFGS: 9 09:49:58 -454.269355 0.393091 BFGS: 10 09:49:58 -454.294078 0.378312 BFGS: 11 09:49:58 -454.309930 0.369864 BFGS: 12 09:49:58 -454.322952 0.365817 BFGS: 13 09:49:58 -454.338270 0.362334 BFGS: 14 09:49:59 -454.354494 0.357142 BFGS: 15 09:49:59 -454.369846 0.349425 BFGS: 16 09:49:59 -454.384678 0.339478 BFGS: 17 09:49:59 -454.399047 0.328318 BFGS: 18 09:49:59 -454.413131 0.316841 BFGS: 19 09:49:59 -454.427165 0.305557 BFGS: 20 09:49:59 -454.441343 0.294653 BFGS: 21 09:49:59 -454.455792 0.284133 BFGS: 22 09:49:59 -454.470571 0.273925 BFGS: 23 09:50:00 -454.485650 0.262849 BFGS: 24 09:50:00 -454.500150 0.247221 BFGS: 25 09:50:00 -454.517571 0.244028 BFGS: 26 09:50:00 -454.535252 0.245047 BFGS: 27 09:50:00 -454.552601 0.240425 BFGS: 28 09:50:01 -454.569428 0.230608 BFGS: 29 09:50:01 -454.585608 0.216092 BFGS: 30 09:50:02 -454.601011 0.197410 BFGS: 31 09:50:02 -454.615498 0.184847 BFGS: 32 09:50:02 -454.628926 0.172267 BFGS: 33 09:50:02 -454.641161 0.153769 BFGS: 34 09:50:03 -454.652091 0.133157 BFGS: 35 09:50:03 -454.661642 0.124821 BFGS: 36 09:50:03 -454.669803 0.116589 BFGS: 37 09:50:03 -454.676665 0.108338 BFGS: 38 09:50:03 -454.682507 0.099911 BFGS: 39 09:50:03 -454.687827 0.091032 BFGS: 40 09:50:04 -454.693472 0.102056 BFGS: 41 09:50:04 -454.699997 0.119256 BFGS: 42 09:50:04 -454.706425 0.100990 BFGS: 43 09:50:04 -454.711131 0.075218 BFGS: 44 09:50:04 -454.714443 0.074374 BFGS: 45 09:50:04 -454.717313 0.073759 BFGS: 46 09:50:05 -454.719551 0.074010 BFGS: 47 09:50:05 -454.721612 0.074826 BFGS: 48 09:50:05 -454.723772 0.075748 BFGS: 49 09:50:05 -454.725721 0.075687 BFGS: 50 09:50:06 -454.727734 0.073999 BFGS: 51 09:50:06 -454.729015 0.071359 BFGS: 52 09:50:06 -454.730004 0.068432 BFGS: 53 09:50:06 -454.731017 0.065324 BFGS: 54 09:50:06 -454.732281 0.061823 BFGS: 55 09:50:06 -454.733672 0.058436 BFGS: 56 09:50:07 -454.735209 0.055003 BFGS: 57 09:50:07 -454.737298 0.049915 BFGS: 58 09:50:07 -454.740385 0.044229 BFGS: 59 09:50:07 -454.743794 0.038551 BFGS: 60 09:50:07 -454.746756 0.036936 BFGS: 61 09:50:07 -454.748106 0.030327 BFGS: 62 09:50:07 -454.748867 0.020852 BFGS: 63 09:50:07 -454.749464 0.017700 BFGS: 64 09:50:08 -454.749959 0.019825 BFGS: 65 09:50:08 -454.750284 0.017554 BFGS: 66 09:50:08 -454.750537 0.012549 BFGS: 67 09:50:08 -454.750783 0.009126 BFGS: 68 09:50:08 -454.750972 0.007325 BFGS: 69 09:50:08 -454.751051 0.005749 BFGS: 70 09:50:08 -454.751074 0.004211 BFGS: 71 09:50:09 -454.751085 0.002845 BFGS: 72 09:50:09 -454.751095 0.002650 BFGS: 73 09:50:09 -454.751102 0.001810 BFGS: 74 09:50:09 -454.751106 0.001479 BFGS: 75 09:50:09 -454.751108 0.001244 BFGS: 76 09:50:09 -454.751109 0.000840 BFGS: 77 09:50:10 -454.751109 0.000523 BFGS: 78 09:50:10 -454.751110 0.000455 BFGS: 79 09:50:10 -454.751110 0.000307 BFGS: 80 09:50:10 -454.751110 0.000158 BFGS: 81 09:50:10 -454.751110 0.000068 BFGS: 82 09:50:10 -454.751110 0.000028 BFGS: 83 09:50:10 -454.751110 0.000018 BFGS: 84 09:50:11 -454.751110 0.000007 BFGS: 85 09:50:11 -454.751110 0.000002 BFGS: 86 09:50:11 -454.751110 0.000001 BFGS: 87 09:50:11 -454.751110 0.000000 BFGS: 88 09:50:11 -454.751110 0.000000 BFGS: 89 09:50:11 -454.751110 0.000000 BFGS: 90 09:50:12 -454.751110 0.000000 BFGS: 91 09:50:12 -454.751110 0.000000 BFGS: 92 09:50:12 -454.751110 0.000000 BFGS: 93 09:50:12 -454.751110 0.000000 BFGS: 94 09:50:13 -454.751110 0.000000 Minimization converged after 94 steps. Maximum force component: 6.32699657089294e-09 eV/Angstrom Maximum stress component: 4.754966777197649e-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 7.02663503e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.33099338e-33 1.88211661e-01 9.43734171e-01] [9.78869813e-33 8.11788339e-01 9.43734171e-01] [3.11788339e-01 5.00000000e-01 4.43734171e-01] [6.88211661e-01 5.00000000e-01 4.43734171e-01] [5.00000000e-01 6.88211661e-01 5.56265829e-01] [5.00000000e-01 3.11788339e-01 5.56265829e-01] [1.88211661e-01 0.00000000e+00 5.62658294e-02] [8.11788339e-01 0.00000000e+00 5.62658294e-02] [0.00000000e+00 1.28761372e-01 8.45919763e-01] [5.05186464e-33 8.71238628e-01 8.45919763e-01] [3.71238628e-01 5.00000000e-01 3.45919763e-01] [6.28761372e-01 5.00000000e-01 3.45919763e-01] [5.00000000e-01 6.28761372e-01 6.54080237e-01] [5.00000000e-01 3.71238628e-01 6.54080237e-01] [1.28761372e-01 1.63131228e-32 1.54080237e-01] [8.71238628e-01 0.00000000e+00 1.54080237e-01] [0.00000000e+00 3.82578349e-01 5.21709303e-01] [6.79777148e-33 6.17421651e-01 5.21709303e-01] [1.17421651e-01 5.00000000e-01 2.17093026e-02] [8.82578349e-01 5.00000000e-01 2.17093026e-02] [5.00000000e-01 8.82578349e-01 9.78290697e-01] [5.00000000e-01 1.17421651e-01 9.78290697e-01] [3.82578349e-01 0.00000000e+00 4.78290697e-01] [6.17421651e-01 8.06193773e-33 4.78290697e-01] [1.80373453e-32 2.36229630e-01 5.99571014e-01] [6.57747624e-33 7.63770370e-01 5.99571014e-01] [2.63770370e-01 5.00000000e-01 9.95710143e-02] [7.36229630e-01 5.00000000e-01 9.95710143e-02] [5.00000000e-01 7.36229630e-01 9.00428986e-01] [5.00000000e-01 2.63770370e-01 9.00428986e-01] [2.36229630e-01 0.00000000e+00 4.00428986e-01] [7.63770370e-01 0.00000000e+00 4.00428986e-01] [0.00000000e+00 3.77808802e-01 6.74722299e-01] [1.08236917e-33 6.22191198e-01 6.74722299e-01] [1.22191198e-01 5.00000000e-01 1.74722299e-01] [8.77808802e-01 5.00000000e-01 1.74722299e-01] [5.00000000e-01 8.77808802e-01 8.25277701e-01] [5.00000000e-01 1.22191198e-01 8.25277701e-01] [3.77808802e-01 1.53290365e-33 3.25277701e-01] [6.22191198e-01 6.13161461e-33 3.25277701e-01] [1.85531716e-01 3.15701778e-01 4.69587295e-01] [8.14468284e-01 6.84298222e-01 4.69587295e-01] [1.84298222e-01 6.85531716e-01 9.69587295e-01] [8.15701778e-01 3.14468284e-01 9.69587295e-01] [3.14468284e-01 8.15701778e-01 3.04127053e-02] [6.85531716e-01 1.84298222e-01 3.04127053e-02] [3.15701778e-01 1.85531716e-01 5.30412705e-01] [6.84298222e-01 8.14468284e-01 5.30412705e-01] [3.14468284e-01 1.84298222e-01 3.04127053e-02] [6.85531716e-01 8.15701778e-01 3.04127053e-02] [3.15701778e-01 8.14468284e-01 5.30412705e-01] [6.84298222e-01 1.85531716e-01 5.30412705e-01] [1.85531716e-01 6.84298222e-01 4.69587295e-01] [8.14468284e-01 3.15701778e-01 4.69587295e-01] [1.84298222e-01 3.14468284e-01 9.69587295e-01] [8.15701778e-01 6.85531716e-01 9.69587295e-01] [2.01205730e-01 1.20205662e-01 6.13119454e-01] [7.98794270e-01 8.79794338e-01 6.13119454e-01] [3.79794338e-01 7.01205730e-01 1.13119454e-01] [6.20205662e-01 2.98794270e-01 1.13119454e-01] [2.98794270e-01 6.20205662e-01 8.86880546e-01] [7.01205730e-01 3.79794338e-01 8.86880546e-01] [1.20205662e-01 2.01205730e-01 3.86880546e-01] [8.79794338e-01 7.98794270e-01 3.86880546e-01] [2.98794270e-01 3.79794338e-01 8.86880546e-01] [7.01205730e-01 6.20205662e-01 8.86880546e-01] [1.20205662e-01 7.98794270e-01 3.86880546e-01] [8.79794338e-01 2.01205730e-01 3.86880546e-01] [2.01205730e-01 8.79794338e-01 6.13119454e-01] [7.98794270e-01 1.20205662e-01 6.13119454e-01] [3.79794338e-01 2.98794270e-01 1.13119454e-01] [6.20205662e-01 7.01205730e-01 1.13119454e-01] [3.19104304e-01 2.39877526e-01 6.85192044e-01] [6.80895696e-01 7.60122474e-01 6.85192044e-01] [2.60122474e-01 8.19104304e-01 1.85192044e-01] [7.39877526e-01 1.80895696e-01 1.85192044e-01] [1.80895696e-01 7.39877526e-01 8.14807956e-01] [8.19104304e-01 2.60122474e-01 8.14807956e-01] [2.39877526e-01 3.19104304e-01 3.14807956e-01] [7.60122474e-01 6.80895696e-01 3.14807956e-01] [1.80895696e-01 2.60122474e-01 8.14807956e-01] [8.19104304e-01 7.39877526e-01 8.14807956e-01] [2.39877526e-01 6.80895696e-01 3.14807956e-01] [7.60122474e-01 3.19104304e-01 3.14807956e-01] [3.19104304e-01 7.60122474e-01 6.85192044e-01] [6.80895696e-01 2.39877526e-01 6.85192044e-01] [2.60122474e-01 1.80895696e-01 1.85192044e-01] [7.39877526e-01 8.19104304e-01 1.85192044e-01] [1.81117117e-01 3.88347798e-01 7.32911044e-01] [8.18882883e-01 6.11652202e-01 7.32911044e-01] [1.11652202e-01 6.81117117e-01 2.32911044e-01] [8.88347798e-01 3.18882883e-01 2.32911044e-01] [3.18882883e-01 8.88347798e-01 7.67088956e-01] [6.81117117e-01 1.11652202e-01 7.67088956e-01] [3.88347798e-01 1.81117117e-01 2.67088956e-01] [6.11652202e-01 8.18882883e-01 2.67088956e-01] [3.18882883e-01 1.11652202e-01 7.67088956e-01] [6.81117117e-01 8.88347798e-01 7.67088956e-01] [3.88347798e-01 8.18882883e-01 2.67088956e-01] [6.11652202e-01 1.81117117e-01 2.67088956e-01] [1.81117117e-01 6.11652202e-01 7.32911044e-01] [8.18882883e-01 3.88347798e-01 7.32911044e-01] [1.11652202e-01 3.18882883e-01 2.32911044e-01] [8.88347798e-01 6.81117117e-01 2.32911044e-01]] cellpar = Cell([[10.176786079545996, 3.580245606545767e-37, -5.729311538989505e-38], [1.2535496246261659e-36, 10.176786079545996, -1.7482284645084083e-18], [6.310521980451014e-52, -4.179451995508331e-18, 23.751343697105764]]) forces = [[-3.09023841e-68 -2.50877146e-31 -1.17103166e-30] [ 3.11132755e-83 -2.06062893e-49 1.17103166e-30] [ 6.06743700e-46 4.92577296e-09 -9.90670032e-10] [-6.06743700e-46 -4.92577296e-09 -9.90670032e-10] [-4.92577296e-09 1.73321696e-28 -9.90670032e-10] [ 4.92577296e-09 1.73321696e-28 -9.90670032e-10] [ 6.06743700e-46 4.92577296e-09 9.90670032e-10] [-6.06743700e-46 -4.92577296e-09 9.90670032e-10] [ 4.92577296e-09 -1.73321696e-28 9.90670032e-10] [-4.92577296e-09 -1.73823450e-28 9.90670032e-10] [ 3.99420819e-46 3.24264804e-09 -1.63439367e-09] [-3.99420819e-46 -3.24264804e-09 -1.63439367e-09] [-3.24264804e-09 2.86595794e-28 -1.63439367e-09] [ 3.24264804e-09 2.86595794e-28 -1.63439367e-09] [ 3.99420819e-46 3.24264804e-09 1.63439367e-09] [-3.99420819e-46 -3.24264804e-09 1.63439367e-09] [ 3.24264804e-09 -2.87599303e-28 1.63439367e-09] [-3.24264804e-09 -2.88602811e-28 1.63439367e-09] [ 1.00350858e-30 -5.54424563e-09 2.62518465e-09] [ 6.82925530e-46 5.54424563e-09 2.62518465e-09] [ 5.54424563e-09 -4.61945789e-28 2.62518465e-09] [-5.54424563e-09 -4.62447544e-28 2.62518465e-09] [ 9.87828763e-31 -5.54424563e-09 -2.62518465e-09] [-7.05591974e-31 5.54424563e-09 -2.62518465e-09] [-5.54424563e-09 4.61945789e-28 -2.62518465e-09] [ 5.54424563e-09 4.60942281e-28 -2.62518465e-09] [ 1.50526288e-30 -4.01398908e-09 -3.85197305e-09] [-1.50526288e-30 4.01398908e-09 -3.85197305e-09] [ 4.01398908e-09 6.76816520e-28 -3.85197305e-09] [-4.01398908e-09 6.77820029e-28 -3.85197305e-09] [-4.94432570e-46 -4.01398908e-09 3.85197305e-09] [ 4.94432570e-46 4.01398908e-09 3.85197305e-09] [-4.01398908e-09 -6.78321783e-28 3.85197305e-09] [ 4.01398908e-09 -6.79325292e-28 3.85197305e-09] [ 2.00701717e-30 1.04081268e-09 -1.45942401e-09] [-1.00350858e-30 -1.04081268e-09 -1.45942401e-09] [-1.04081268e-09 2.58817439e-28 -1.45942401e-09] [ 1.04081268e-09 2.58817439e-28 -1.45942401e-09] [-1.00350858e-30 1.04081268e-09 1.45942401e-09] [-4.01403434e-30 -1.04081268e-09 1.45942401e-09] [ 1.04081268e-09 -2.57813930e-28 1.45942401e-09] [-1.04081268e-09 -2.58315684e-28 1.45942401e-09] [ 1.83240996e-09 2.56369925e-09 -1.29361654e-09] [-1.83240996e-09 -2.56369925e-09 -1.29361654e-09] [-2.56369925e-09 1.83240996e-09 -1.29361654e-09] [ 2.56369925e-09 -1.83240996e-09 -1.29361654e-09] [-1.83240996e-09 2.56369925e-09 1.29361654e-09] [ 1.83240996e-09 -2.56369925e-09 1.29361654e-09] [ 2.56369925e-09 1.83240996e-09 1.29361654e-09] [-2.56369925e-09 -1.83240996e-09 1.29361654e-09] [-1.83240996e-09 -2.56369925e-09 1.29361654e-09] [ 1.83240996e-09 2.56369925e-09 1.29361654e-09] [ 2.56369925e-09 -1.83240996e-09 1.29361654e-09] [-2.56369925e-09 1.83240996e-09 1.29361654e-09] [ 1.83240996e-09 -2.56369925e-09 -1.29361654e-09] [-1.83240996e-09 2.56369925e-09 -1.29361654e-09] [-2.56369925e-09 -1.83240996e-09 -1.29361654e-09] [ 2.56369925e-09 1.83240996e-09 -1.29361654e-09] [-3.09474782e-09 -3.76895947e-10 -2.46925739e-09] [ 3.09474782e-09 3.76895947e-10 -2.46925739e-09] [ 3.76895947e-10 -3.09474782e-09 -2.46925739e-09] [-3.76895947e-10 3.09474782e-09 -2.46925739e-09] [ 3.09474782e-09 -3.76895947e-10 2.46925739e-09] [-3.09474782e-09 3.76895947e-10 2.46925739e-09] [-3.76895947e-10 -3.09474782e-09 2.46925739e-09] [ 3.76895947e-10 3.09474782e-09 2.46925739e-09] [ 3.09474782e-09 3.76895947e-10 2.46925739e-09] [-3.09474782e-09 -3.76895947e-10 2.46925739e-09] [-3.76895947e-10 3.09474782e-09 2.46925739e-09] [ 3.76895947e-10 -3.09474782e-09 2.46925739e-09] [-3.09474782e-09 3.76895947e-10 -2.46925739e-09] [ 3.09474782e-09 -3.76895947e-10 -2.46925739e-09] [ 3.76895947e-10 3.09474782e-09 -2.46925739e-09] [-3.76895947e-10 -3.09474782e-09 -2.46925739e-09] [ 1.73168461e-09 6.32699657e-09 1.29008906e-09] [-1.73168461e-09 -6.32699657e-09 1.29008906e-09] [-6.32699657e-09 1.73168461e-09 1.29008906e-09] [ 6.32699657e-09 -1.73168461e-09 1.29008906e-09] [-1.73168461e-09 6.32699657e-09 -1.29008906e-09] [ 1.73168461e-09 -6.32699657e-09 -1.29008906e-09] [ 6.32699657e-09 1.73168461e-09 -1.29008906e-09] [-6.32699657e-09 -1.73168461e-09 -1.29008906e-09] [-1.73168461e-09 -6.32699657e-09 -1.29008906e-09] [ 1.73168461e-09 6.32699657e-09 -1.29008906e-09] [ 6.32699657e-09 -1.73168461e-09 -1.29008906e-09] [-6.32699657e-09 1.73168461e-09 -1.29008906e-09] [ 1.73168461e-09 -6.32699657e-09 1.29008906e-09] [-1.73168461e-09 6.32699657e-09 1.29008906e-09] [-6.32699657e-09 -1.73168461e-09 1.29008906e-09] [ 6.32699657e-09 1.73168461e-09 1.29008906e-09] [ 6.29518620e-09 1.82605666e-09 -7.12795861e-10] [-6.29518620e-09 -1.82605666e-09 -7.12795861e-10] [-1.82605666e-09 6.29518620e-09 -7.12795861e-10] [ 1.82605666e-09 -6.29518620e-09 -7.12795861e-10] [-6.29518620e-09 1.82605666e-09 7.12795861e-10] [ 6.29518620e-09 -1.82605666e-09 7.12795861e-10] [ 1.82605666e-09 6.29518620e-09 7.12795861e-10] [-1.82605666e-09 -6.29518620e-09 7.12795861e-10] [-6.29518620e-09 -1.82605666e-09 7.12795861e-10] [ 6.29518620e-09 1.82605666e-09 7.12795861e-10] [ 1.82605666e-09 -6.29518620e-09 7.12795861e-10] [-1.82605666e-09 6.29518620e-09 7.12795861e-10] [ 6.29518620e-09 -1.82605666e-09 -7.12795861e-10] [-6.29518620e-09 1.82605666e-09 -7.12795861e-10] [-1.82605666e-09 -6.29518620e-09 -7.12795861e-10] [ 1.82605666e-09 6.29518620e-09 -7.12795861e-10]] stress = [ 1.61174935e-11 1.61174935e-11 -4.75496678e-11 -2.10413433e-27 -1.63181758e-33 -7.54989873e-50] energy per atom = -4.290104811586369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0