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 16:35:30 -450.435031 3.190095 BFGS: 1 16:35:31 -452.784736 1.131492 BFGS: 2 16:35:31 -453.432776 0.607674 BFGS: 3 16:35:31 -453.640515 0.543674 BFGS: 4 16:35:31 -453.893655 0.446013 BFGS: 5 16:35:31 -454.037956 0.410394 BFGS: 6 16:35:32 -454.154951 0.409775 BFGS: 7 16:35:32 -454.199722 0.413485 BFGS: 8 16:35:32 -454.237755 0.407049 BFGS: 9 16:35:32 -454.269355 0.393091 BFGS: 10 16:35:33 -454.294078 0.378312 BFGS: 11 16:35:33 -454.309930 0.369864 BFGS: 12 16:35:33 -454.322952 0.365817 BFGS: 13 16:35:33 -454.338270 0.362334 BFGS: 14 16:35:33 -454.354494 0.357142 BFGS: 15 16:35:34 -454.369846 0.349425 BFGS: 16 16:35:34 -454.384678 0.339478 BFGS: 17 16:35:34 -454.399047 0.328318 BFGS: 18 16:35:34 -454.413131 0.316841 BFGS: 19 16:35:35 -454.427165 0.305557 BFGS: 20 16:35:35 -454.441343 0.294653 BFGS: 21 16:35:35 -454.455792 0.284133 BFGS: 22 16:35:35 -454.470571 0.273925 BFGS: 23 16:35:35 -454.485650 0.262849 BFGS: 24 16:35:36 -454.500150 0.247221 BFGS: 25 16:35:36 -454.517571 0.244028 BFGS: 26 16:35:36 -454.535252 0.245047 BFGS: 27 16:35:36 -454.552601 0.240425 BFGS: 28 16:35:37 -454.569428 0.230608 BFGS: 29 16:35:37 -454.585608 0.216092 BFGS: 30 16:35:37 -454.601011 0.197410 BFGS: 31 16:35:37 -454.615498 0.184847 BFGS: 32 16:35:38 -454.628926 0.172267 BFGS: 33 16:35:38 -454.641161 0.153769 BFGS: 34 16:35:38 -454.652091 0.133157 BFGS: 35 16:35:38 -454.661642 0.124821 BFGS: 36 16:35:38 -454.669803 0.116589 BFGS: 37 16:35:39 -454.676665 0.108338 BFGS: 38 16:35:39 -454.682507 0.099911 BFGS: 39 16:35:39 -454.687827 0.091032 BFGS: 40 16:35:39 -454.693472 0.102056 BFGS: 41 16:35:39 -454.699997 0.119256 BFGS: 42 16:35:39 -454.706425 0.100990 BFGS: 43 16:35:39 -454.711131 0.075218 BFGS: 44 16:35:39 -454.714443 0.074374 BFGS: 45 16:35:39 -454.717313 0.073759 BFGS: 46 16:35:39 -454.719551 0.074010 BFGS: 47 16:35:39 -454.721612 0.074826 BFGS: 48 16:35:40 -454.723772 0.075748 BFGS: 49 16:35:40 -454.725721 0.075687 BFGS: 50 16:35:40 -454.727734 0.073999 BFGS: 51 16:35:40 -454.729015 0.071359 BFGS: 52 16:35:40 -454.730004 0.068432 BFGS: 53 16:35:40 -454.731017 0.065324 BFGS: 54 16:35:40 -454.732281 0.061823 BFGS: 55 16:35:40 -454.733672 0.058436 BFGS: 56 16:35:40 -454.735209 0.055003 BFGS: 57 16:35:40 -454.737298 0.049915 BFGS: 58 16:35:40 -454.740385 0.044229 BFGS: 59 16:35:40 -454.743794 0.038551 BFGS: 60 16:35:40 -454.746756 0.036936 BFGS: 61 16:35:40 -454.748106 0.030327 BFGS: 62 16:35:40 -454.748867 0.020852 BFGS: 63 16:35:40 -454.749464 0.017700 BFGS: 64 16:35:40 -454.749959 0.019825 BFGS: 65 16:35:41 -454.750284 0.017554 BFGS: 66 16:35:41 -454.750537 0.012549 BFGS: 67 16:35:41 -454.750783 0.009126 BFGS: 68 16:35:41 -454.750972 0.007325 BFGS: 69 16:35:41 -454.751051 0.005749 BFGS: 70 16:35:41 -454.751074 0.004211 BFGS: 71 16:35:41 -454.751085 0.002845 BFGS: 72 16:35:41 -454.751095 0.002650 BFGS: 73 16:35:41 -454.751102 0.001810 BFGS: 74 16:35:42 -454.751106 0.001479 BFGS: 75 16:35:42 -454.751108 0.001244 BFGS: 76 16:35:42 -454.751109 0.000840 BFGS: 77 16:35:42 -454.751109 0.000523 BFGS: 78 16:35:42 -454.751110 0.000455 BFGS: 79 16:35:42 -454.751110 0.000307 BFGS: 80 16:35:42 -454.751110 0.000158 BFGS: 81 16:35:43 -454.751110 0.000068 BFGS: 82 16:35:43 -454.751110 0.000028 BFGS: 83 16:35:43 -454.751110 0.000018 BFGS: 84 16:35:43 -454.751110 0.000007 BFGS: 85 16:35:43 -454.751110 0.000002 BFGS: 86 16:35:43 -454.751110 0.000001 BFGS: 87 16:35:43 -454.751110 0.000000 BFGS: 88 16:35:44 -454.751110 0.000000 BFGS: 89 16:35:44 -454.751110 0.000000 BFGS: 90 16:35:44 -454.751110 0.000000 BFGS: 91 16:35:44 -454.751110 0.000000 BFGS: 92 16:35:44 -454.751110 0.000000 BFGS: 93 16:35:44 -454.751110 0.000000 BFGS: 94 16:35:44 -454.751110 0.000000 Minimization converged after 94 steps. Maximum force component: 6.3270391519574835e-09 eV/Angstrom Maximum stress component: 4.755062966091224e-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 4.61751258e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.28503118e-32 1.88211661e-01 9.43734171e-01] [4.30508455e-34 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] [6.43093669e-33 1.28761372e-01 8.45919763e-01] [1.66008369e-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 0.00000000e+00 1.54080237e-01] [8.71238628e-01 0.00000000e+00 1.54080237e-01] [0.00000000e+00 3.82578349e-01 5.21709303e-01] [6.03088247e-34 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 7.79699142e-33 4.78290697e-01] [6.17421651e-01 2.11957048e-33 4.78290697e-01] [3.50085073e-34 2.36229630e-01 5.99571014e-01] [1.91702791e-32 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] [9.97813867e-33 3.77808802e-01 6.74722299e-01] [0.00000000e+00 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 1.37772081e-32 3.25277701e-01] [6.22191198e-01 0.00000000e+00 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, -8.574190654588533e-37, -5.729311538989504e-38], [6.085296485669896e-37, 10.176786079545995, -4.8115433233672884e-18], [6.098760725869354e-52, -1.1484844323992741e-17, 23.751343697105753]]) forces = [[-3.13596433e-31 1.13249309e-48 -2.34206331e-30] [ 1.50526288e-30 -5.01754292e-31 1.75654748e-30] [ 2.94542007e-46 4.92579286e-09 -9.90602447e-10] [-5.01754292e-31 -4.92579286e-09 -9.90602447e-10] [-4.92579286e-09 4.78499141e-28 -9.90602447e-10] [ 4.92579286e-09 4.79502650e-28 -9.90602447e-10] [-2.50877146e-31 4.92579286e-09 9.90602447e-10] [ 2.50877146e-31 -4.92579286e-09 9.90602447e-10] [ 4.92579286e-09 -4.79000895e-28 9.90602447e-10] [-4.92579286e-09 -4.79000895e-28 9.90602447e-10] [ 1.93897257e-46 3.24265369e-09 -1.63447961e-09] [ 2.50877146e-31 -3.24265369e-09 -1.63447961e-09] [-3.24265369e-09 7.90846257e-28 -1.63447961e-09] [ 3.24265369e-09 7.90344503e-28 -1.63447961e-09] [ 1.00350858e-30 3.24265369e-09 1.63447961e-09] [-1.93897257e-46 -3.24265369e-09 1.63447961e-09] [ 3.24265369e-09 -7.90093626e-28 1.63447961e-09] [-3.24265369e-09 -7.90846257e-28 1.63447961e-09] [ 1.00350858e-30 -5.54422623e-09 2.62517875e-09] [-1.00350858e-30 5.54422623e-09 2.62517875e-09] [ 5.54422623e-09 -1.26939215e-27 2.62517875e-09] [-5.54422623e-09 -1.26939215e-27 2.62517875e-09] [ 7.52631439e-31 -5.54422623e-09 -2.62517875e-09] [-1.12894716e-30 5.54422623e-09 -2.62517875e-09] [-5.54422623e-09 1.26939215e-27 -2.62517875e-09] [ 5.54422623e-09 1.26939215e-27 -2.62517875e-09] [-2.40020524e-46 -4.01399921e-09 -3.85196580e-09] [ 2.40020524e-46 4.01399921e-09 -3.85196580e-09] [ 4.01399921e-09 1.86209719e-27 -3.85196580e-09] [-4.01399921e-09 1.86234806e-27 -3.85196580e-09] [ 8.15350725e-31 -4.01399921e-09 3.85196580e-09] [ 6.27192866e-31 4.01399921e-09 3.85196580e-09] [-4.01399921e-09 -1.86259894e-27 3.85196580e-09] [ 4.01399921e-09 -1.86360245e-27 3.85196580e-09] [ 6.22362380e-47 1.04081187e-09 -1.45940232e-09] [-6.22362380e-47 -1.04081187e-09 -1.45940232e-09] [-1.04081187e-09 7.06188501e-28 -1.45940232e-09] [ 1.04081187e-09 7.06188501e-28 -1.45940232e-09] [ 1.00350858e-30 1.04081187e-09 1.45940232e-09] [ 1.00350858e-30 -1.04081187e-09 1.45940232e-09] [ 1.04081187e-09 -7.06690255e-28 1.45940232e-09] [-1.04081187e-09 -7.05686746e-28 1.45940232e-09] [ 1.83240238e-09 2.56371969e-09 -1.29364475e-09] [-1.83240238e-09 -2.56371969e-09 -1.29364475e-09] [-2.56371969e-09 1.83240238e-09 -1.29364475e-09] [ 2.56371969e-09 -1.83240238e-09 -1.29364475e-09] [-1.83240238e-09 2.56371969e-09 1.29364475e-09] [ 1.83240238e-09 -2.56371969e-09 1.29364475e-09] [ 2.56371969e-09 1.83240238e-09 1.29364475e-09] [-2.56371969e-09 -1.83240238e-09 1.29364475e-09] [-1.83240238e-09 -2.56371969e-09 1.29364475e-09] [ 1.83240238e-09 2.56371969e-09 1.29364475e-09] [ 2.56371969e-09 -1.83240238e-09 1.29364475e-09] [-2.56371969e-09 1.83240238e-09 1.29364475e-09] [ 1.83240238e-09 -2.56371969e-09 -1.29364475e-09] [-1.83240238e-09 2.56371969e-09 -1.29364475e-09] [-2.56371969e-09 -1.83240238e-09 -1.29364475e-09] [ 2.56371969e-09 1.83240238e-09 -1.29364475e-09] [-3.09474677e-09 -3.76904079e-10 -2.46924263e-09] [ 3.09474677e-09 3.76904079e-10 -2.46924263e-09] [ 3.76904079e-10 -3.09474677e-09 -2.46924263e-09] [-3.76904079e-10 3.09474677e-09 -2.46924263e-09] [ 3.09474677e-09 -3.76904079e-10 2.46924263e-09] [-3.09474677e-09 3.76904079e-10 2.46924263e-09] [-3.76904079e-10 -3.09474677e-09 2.46924263e-09] [ 3.76904079e-10 3.09474677e-09 2.46924263e-09] [ 3.09474677e-09 3.76904079e-10 2.46924263e-09] [-3.09474677e-09 -3.76904079e-10 2.46924263e-09] [-3.76904079e-10 3.09474677e-09 2.46924263e-09] [ 3.76904079e-10 -3.09474677e-09 2.46924263e-09] [-3.09474677e-09 3.76904079e-10 -2.46924263e-09] [ 3.09474677e-09 -3.76904079e-10 -2.46924263e-09] [ 3.76904079e-10 3.09474677e-09 -2.46924263e-09] [-3.76904079e-10 -3.09474677e-09 -2.46924263e-09] [ 1.73166876e-09 6.32703915e-09 1.29007312e-09] [-1.73166876e-09 -6.32703915e-09 1.29007312e-09] [-6.32703915e-09 1.73166876e-09 1.29007312e-09] [ 6.32703915e-09 -1.73166876e-09 1.29007312e-09] [-1.73166876e-09 6.32703915e-09 -1.29007312e-09] [ 1.73166876e-09 -6.32703915e-09 -1.29007312e-09] [ 6.32703915e-09 1.73166876e-09 -1.29007312e-09] [-6.32703915e-09 -1.73166876e-09 -1.29007312e-09] [-1.73166876e-09 -6.32703915e-09 -1.29007312e-09] [ 1.73166876e-09 6.32703915e-09 -1.29007312e-09] [ 6.32703915e-09 -1.73166876e-09 -1.29007312e-09] [-6.32703915e-09 1.73166876e-09 -1.29007312e-09] [ 1.73166876e-09 -6.32703915e-09 1.29007312e-09] [-1.73166876e-09 6.32703915e-09 1.29007312e-09] [-6.32703915e-09 -1.73166876e-09 1.29007312e-09] [ 6.32703915e-09 1.73166876e-09 1.29007312e-09] [ 6.29520714e-09 1.82596679e-09 -7.12828574e-10] [-6.29520714e-09 -1.82596679e-09 -7.12828574e-10] [-1.82596679e-09 6.29520714e-09 -7.12828574e-10] [ 1.82596679e-09 -6.29520714e-09 -7.12828574e-10] [-6.29520714e-09 1.82596679e-09 7.12828574e-10] [ 6.29520714e-09 -1.82596679e-09 7.12828574e-10] [ 1.82596679e-09 6.29520714e-09 7.12828574e-10] [-1.82596679e-09 -6.29520714e-09 7.12828574e-10] [-6.29520714e-09 -1.82596679e-09 7.12828574e-10] [ 6.29520714e-09 1.82596679e-09 7.12828574e-10] [ 1.82596679e-09 -6.29520714e-09 7.12828574e-10] [-1.82596679e-09 6.29520714e-09 7.12828574e-10] [ 6.29520714e-09 -1.82596679e-09 -7.12828574e-10] [-6.29520714e-09 1.82596679e-09 -7.12828574e-10] [-1.82596679e-09 -6.29520714e-09 -7.12828574e-10] [ 1.82596679e-09 6.29520714e-09 -7.12828574e-10]] stress = [ 1.61174707e-11 1.61174707e-11 -4.75506297e-11 3.57603125e-27 -7.06451724e-63 -4.39599174e-65] 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