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_CuiGaoCui_2012_LiSi__MO_557492625287_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 17:36:20 -450.435031 3.190095 BFGS: 1 17:36:21 -452.784736 1.131492 BFGS: 2 17:36:22 -453.432776 0.607674 BFGS: 3 17:36:22 -453.640515 0.543674 BFGS: 4 17:36:22 -453.893655 0.446013 BFGS: 5 17:36:23 -454.037956 0.410394 BFGS: 6 17:36:23 -454.154951 0.409775 BFGS: 7 17:36:23 -454.199722 0.413485 BFGS: 8 17:36:23 -454.237755 0.407049 BFGS: 9 17:36:23 -454.269355 0.393091 BFGS: 10 17:36:24 -454.294078 0.378312 BFGS: 11 17:36:24 -454.309930 0.369864 BFGS: 12 17:36:25 -454.322952 0.365817 BFGS: 13 17:36:26 -454.338270 0.362334 BFGS: 14 17:36:26 -454.354494 0.357142 BFGS: 15 17:36:27 -454.369846 0.349425 BFGS: 16 17:36:28 -454.384678 0.339478 BFGS: 17 17:36:29 -454.399047 0.328318 BFGS: 18 17:36:30 -454.413131 0.316841 BFGS: 19 17:36:30 -454.427165 0.305557 BFGS: 20 17:36:31 -454.441343 0.294653 BFGS: 21 17:36:32 -454.455792 0.284133 BFGS: 22 17:36:32 -454.470571 0.273925 BFGS: 23 17:36:32 -454.485650 0.262849 BFGS: 24 17:36:32 -454.500150 0.247221 BFGS: 25 17:36:33 -454.517571 0.244028 BFGS: 26 17:36:33 -454.535252 0.245047 BFGS: 27 17:36:33 -454.552601 0.240425 BFGS: 28 17:36:34 -454.569428 0.230608 BFGS: 29 17:36:34 -454.585608 0.216092 BFGS: 30 17:36:35 -454.601011 0.197410 BFGS: 31 17:36:35 -454.615498 0.184847 BFGS: 32 17:36:35 -454.628926 0.172267 BFGS: 33 17:36:36 -454.641161 0.153769 BFGS: 34 17:36:36 -454.652091 0.133157 BFGS: 35 17:36:36 -454.661642 0.124821 BFGS: 36 17:36:37 -454.669803 0.116589 BFGS: 37 17:36:37 -454.676665 0.108338 BFGS: 38 17:36:38 -454.682507 0.099911 BFGS: 39 17:36:38 -454.687827 0.091032 BFGS: 40 17:36:39 -454.693472 0.102056 BFGS: 41 17:36:39 -454.699997 0.119256 BFGS: 42 17:36:39 -454.706425 0.100990 BFGS: 43 17:36:39 -454.711131 0.075218 BFGS: 44 17:36:40 -454.714443 0.074374 BFGS: 45 17:36:40 -454.717313 0.073759 BFGS: 46 17:36:40 -454.719551 0.074010 BFGS: 47 17:36:41 -454.721612 0.074826 BFGS: 48 17:36:41 -454.723772 0.075748 BFGS: 49 17:36:41 -454.725721 0.075687 BFGS: 50 17:36:41 -454.727734 0.073999 BFGS: 51 17:36:42 -454.729015 0.071359 BFGS: 52 17:36:42 -454.730004 0.068432 BFGS: 53 17:36:42 -454.731017 0.065324 BFGS: 54 17:36:42 -454.732281 0.061823 BFGS: 55 17:36:42 -454.733672 0.058436 BFGS: 56 17:36:42 -454.735209 0.055003 BFGS: 57 17:36:42 -454.737298 0.049915 BFGS: 58 17:36:42 -454.740385 0.044229 BFGS: 59 17:36:42 -454.743794 0.038551 BFGS: 60 17:36:43 -454.746756 0.036936 BFGS: 61 17:36:43 -454.748106 0.030327 BFGS: 62 17:36:43 -454.748867 0.020852 BFGS: 63 17:36:43 -454.749464 0.017700 BFGS: 64 17:36:43 -454.749959 0.019825 BFGS: 65 17:36:44 -454.750284 0.017554 BFGS: 66 17:36:44 -454.750537 0.012549 BFGS: 67 17:36:44 -454.750783 0.009126 BFGS: 68 17:36:44 -454.750972 0.007325 BFGS: 69 17:36:44 -454.751051 0.005749 BFGS: 70 17:36:44 -454.751074 0.004211 BFGS: 71 17:36:45 -454.751085 0.002845 BFGS: 72 17:36:45 -454.751095 0.002650 BFGS: 73 17:36:45 -454.751102 0.001810 BFGS: 74 17:36:46 -454.751106 0.001479 BFGS: 75 17:36:46 -454.751108 0.001244 BFGS: 76 17:36:47 -454.751109 0.000840 BFGS: 77 17:36:47 -454.751109 0.000523 BFGS: 78 17:36:48 -454.751110 0.000455 BFGS: 79 17:36:48 -454.751110 0.000307 BFGS: 80 17:36:48 -454.751110 0.000158 BFGS: 81 17:36:49 -454.751110 0.000068 BFGS: 82 17:36:49 -454.751110 0.000028 BFGS: 83 17:36:50 -454.751110 0.000018 BFGS: 84 17:36:50 -454.751110 0.000007 BFGS: 85 17:36:51 -454.751110 0.000002 BFGS: 86 17:36:51 -454.751110 0.000001 BFGS: 87 17:36:51 -454.751110 0.000000 BFGS: 88 17:36:51 -454.751110 0.000000 BFGS: 89 17:36:52 -454.751110 0.000000 BFGS: 90 17:36:52 -454.751110 0.000000 BFGS: 91 17:36:52 -454.751110 0.000000 BFGS: 92 17:36:52 -454.751110 0.000000 BFGS: 93 17:36:52 -454.751110 0.000000 BFGS: 94 17:36:52 -454.751110 0.000000 Minimization converged after 94 steps. Maximum force component: 6.327021740619269e-09 eV/Angstrom Maximum stress component: 4.7549606725668477e-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 = [[3.49095729e-33 5.91884916e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.44809269e-33 1.88211661e-01 9.43734171e-01] [3.03904087e-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] [7.03265431e-35 1.28761372e-01 8.45919763e-01] [0.00000000e+00 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 5.01505516e-34 1.54080237e-01] [0.00000000e+00 3.82578349e-01 5.21709303e-01] [1.67337916e-32 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 6.77505565e-33 4.78290697e-01] [0.00000000e+00 2.36229630e-01 5.99571014e-01] [0.00000000e+00 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 5.98021672e-33 4.00428986e-01] [7.63770370e-01 1.86030159e-32 4.00428986e-01] [6.25472933e-33 3.77808802e-01 6.74722299e-01] [9.50839673e-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 0.00000000e+00 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([[10.176786079545995, 7.507151150510185e-37, 2.8424586474497475e-40], [-8.109042912057525e-37, 10.176786079545993, -1.7371698557588896e-18], [-5.7087950547900094e-39, -4.059839751544025e-18, 23.75134369710575]]) forces = [[ 5.01754292e-31 1.25438573e-30 2.34206331e-30] [ 5.01754292e-31 -7.52631439e-31 -2.34206331e-30] [ 5.01754292e-31 4.92579275e-09 -9.90657077e-10] [ 3.92733978e-46 -4.92579275e-09 -9.90657077e-10] [-4.92579275e-09 1.68847881e-28 -9.90657077e-10] [ 4.92579275e-09 1.69867070e-28 -9.90657077e-10] [-5.01754292e-31 4.92579275e-09 9.90657077e-10] [-2.50877146e-31 -4.92579275e-09 9.90657077e-10] [ 4.92579275e-09 -1.69333956e-28 9.90657077e-10] [-4.92579275e-09 -1.69333956e-28 9.90657077e-10] [ 2.50877146e-31 3.24262454e-09 -1.63440344e-09] [ 2.50877146e-31 -3.24262454e-09 -1.63440344e-09] [-3.24262454e-09 2.79871887e-28 -1.63440344e-09] [ 3.24262454e-09 2.79370133e-28 -1.63440344e-09] [ 1.00350858e-30 3.24262454e-09 1.63440344e-09] [-5.01754292e-31 -3.24262454e-09 1.63440344e-09] [ 3.24262454e-09 -2.79746448e-28 1.63440344e-09] [-3.24262454e-09 -2.79119256e-28 1.63440344e-09] [-1.00350858e-30 -5.54426361e-09 2.62520880e-09] [ 1.00350858e-30 5.54426361e-09 2.62520880e-09] [ 5.54426361e-09 -4.48729435e-28 2.62520880e-09] [-5.54426361e-09 -4.48729435e-28 2.62520880e-09] [ 2.50877146e-31 -5.54426361e-09 -2.62520880e-09] [-1.25438573e-31 5.54426361e-09 -2.62520880e-09] [-5.54426361e-09 4.48729435e-28 -2.62520880e-09] [ 5.54426361e-09 4.48729435e-28 -2.62520880e-09] [ 2.50877146e-31 -4.01399519e-09 -3.85198846e-09] [-2.50877146e-31 4.01399519e-09 -3.85198846e-09] [ 4.01399519e-09 6.58424048e-28 -3.85198846e-09] [-4.01399519e-09 6.58424048e-28 -3.85198846e-09] [-2.50877146e-31 -4.01399519e-09 3.85198846e-09] [-3.20768079e-46 4.01399519e-09 3.85198846e-09] [-4.01399519e-09 -6.58424048e-28 3.85198846e-09] [ 4.01399519e-09 -6.58298609e-28 3.85198846e-09] [-5.01754292e-31 1.04078370e-09 -1.45943129e-09] [-2.50877146e-31 -1.04078370e-09 -1.45943129e-09] [-1.04078370e-09 2.48458470e-28 -1.45943129e-09] [ 1.04078370e-09 2.48458470e-28 -1.45943129e-09] [-8.32822680e-47 1.04078370e-09 1.45943129e-09] [ 8.25806997e-47 -1.04078370e-09 1.45943129e-09] [ 1.04078370e-09 -2.47956715e-28 1.45943129e-09] [-1.04078370e-09 -2.50967241e-28 1.45943129e-09] [ 1.83240471e-09 2.56371229e-09 -1.29365585e-09] [-1.83240471e-09 -2.56371229e-09 -1.29365585e-09] [-2.56371229e-09 1.83240471e-09 -1.29365585e-09] [ 2.56371229e-09 -1.83240471e-09 -1.29365585e-09] [-1.83240471e-09 2.56371229e-09 1.29365585e-09] [ 1.83240471e-09 -2.56371229e-09 1.29365585e-09] [ 2.56371229e-09 1.83240471e-09 1.29365585e-09] [-2.56371229e-09 -1.83240471e-09 1.29365585e-09] [-1.83240471e-09 -2.56371229e-09 1.29365585e-09] [ 1.83240471e-09 2.56371229e-09 1.29365585e-09] [ 2.56371229e-09 -1.83240471e-09 1.29365585e-09] [-2.56371229e-09 1.83240471e-09 1.29365585e-09] [ 1.83240471e-09 -2.56371229e-09 -1.29365585e-09] [-1.83240471e-09 2.56371229e-09 -1.29365585e-09] [-2.56371229e-09 -1.83240471e-09 -1.29365585e-09] [ 2.56371229e-09 1.83240471e-09 -1.29365585e-09] [-3.09475344e-09 -3.76908549e-10 -2.46926739e-09] [ 3.09475344e-09 3.76908549e-10 -2.46926739e-09] [ 3.76908549e-10 -3.09475344e-09 -2.46926739e-09] [-3.76908549e-10 3.09475344e-09 -2.46926739e-09] [ 3.09475344e-09 -3.76908549e-10 2.46926739e-09] [-3.09475344e-09 3.76908549e-10 2.46926739e-09] [-3.76908549e-10 -3.09475344e-09 2.46926739e-09] [ 3.76908549e-10 3.09475344e-09 2.46926739e-09] [ 3.09475344e-09 3.76908549e-10 2.46926739e-09] [-3.09475344e-09 -3.76908549e-10 2.46926739e-09] [-3.76908549e-10 3.09475344e-09 2.46926739e-09] [ 3.76908549e-10 -3.09475344e-09 2.46926739e-09] [-3.09475344e-09 3.76908549e-10 -2.46926739e-09] [ 3.09475344e-09 -3.76908549e-10 -2.46926739e-09] [ 3.76908549e-10 3.09475344e-09 -2.46926739e-09] [-3.76908549e-10 -3.09475344e-09 -2.46926739e-09] [ 1.73163108e-09 6.32702174e-09 1.29022610e-09] [-1.73163108e-09 -6.32702174e-09 1.29022610e-09] [-6.32702174e-09 1.73163108e-09 1.29022610e-09] [ 6.32702174e-09 -1.73163108e-09 1.29022610e-09] [-1.73163108e-09 6.32702174e-09 -1.29022610e-09] [ 1.73163108e-09 -6.32702174e-09 -1.29022610e-09] [ 6.32702174e-09 1.73163108e-09 -1.29022610e-09] [-6.32702174e-09 -1.73163108e-09 -1.29022610e-09] [-1.73163108e-09 -6.32702174e-09 -1.29022610e-09] [ 1.73163108e-09 6.32702174e-09 -1.29022610e-09] [ 6.32702174e-09 -1.73163108e-09 -1.29022610e-09] [-6.32702174e-09 1.73163108e-09 -1.29022610e-09] [ 1.73163108e-09 -6.32702174e-09 1.29022610e-09] [-1.73163108e-09 6.32702174e-09 1.29022610e-09] [-6.32702174e-09 -1.73163108e-09 1.29022610e-09] [ 6.32702174e-09 1.73163108e-09 1.29022610e-09] [ 6.29524564e-09 1.82589616e-09 -7.12781897e-10] [-6.29524564e-09 -1.82589616e-09 -7.12781897e-10] [-1.82589616e-09 6.29524564e-09 -7.12781897e-10] [ 1.82589616e-09 -6.29524564e-09 -7.12781897e-10] [-6.29524564e-09 1.82589616e-09 7.12781897e-10] [ 6.29524564e-09 -1.82589616e-09 7.12781897e-10] [ 1.82589616e-09 6.29524564e-09 7.12781897e-10] [-1.82589616e-09 -6.29524564e-09 7.12781897e-10] [-6.29524564e-09 -1.82589616e-09 7.12781897e-10] [ 6.29524564e-09 1.82589616e-09 7.12781897e-10] [ 1.82589616e-09 -6.29524564e-09 7.12781897e-10] [-1.82589616e-09 6.29524564e-09 7.12781897e-10] [ 6.29524564e-09 -1.82589616e-09 -7.12781897e-10] [-6.29524564e-09 1.82589616e-09 -7.12781897e-10] [-1.82589616e-09 -6.29524564e-09 -7.12781897e-10] [ 1.82589616e-09 6.29524564e-09 -7.12781897e-10]] stress = [ 1.61166204e-11 1.61166204e-11 -4.75496067e-11 1.04895959e-26 8.15908791e-34 -1.88765858e-49] energy per atom = -4.290104811586378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0