element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 14:42:52 -255.644025 0.458413 BFGS: 1 14:42:52 -255.666906 0.279410 BFGS: 2 14:42:52 -255.693849 0.291396 BFGS: 3 14:42:53 -255.701980 0.286927 BFGS: 4 14:42:53 -255.722450 0.271143 BFGS: 5 14:42:53 -255.733912 0.231199 BFGS: 6 14:42:53 -255.743647 0.201246 BFGS: 7 14:42:53 -255.749769 0.184189 BFGS: 8 14:42:53 -255.754971 0.173737 BFGS: 9 14:42:53 -255.758625 0.169227 BFGS: 10 14:42:53 -255.762450 0.164134 BFGS: 11 14:42:53 -255.766688 0.155091 BFGS: 12 14:42:53 -255.770935 0.141532 BFGS: 13 14:42:53 -255.774939 0.125759 BFGS: 14 14:42:53 -255.779048 0.109447 BFGS: 15 14:42:53 -255.783457 0.098652 BFGS: 16 14:42:53 -255.788197 0.091804 BFGS: 17 14:42:53 -255.793327 0.103135 BFGS: 18 14:42:53 -255.798486 0.093105 BFGS: 19 14:42:53 -255.803542 0.082996 BFGS: 20 14:42:53 -255.808030 0.086329 BFGS: 21 14:42:53 -255.811061 0.063566 BFGS: 22 14:42:53 -255.811966 0.062673 BFGS: 23 14:42:53 -255.812586 0.060186 BFGS: 24 14:42:53 -255.813002 0.058532 BFGS: 25 14:42:53 -255.813634 0.056917 BFGS: 26 14:42:53 -255.814324 0.056047 BFGS: 27 14:42:53 -255.815171 0.055233 BFGS: 28 14:42:53 -255.816203 0.055879 BFGS: 29 14:42:53 -255.817612 0.059883 BFGS: 30 14:42:53 -255.819388 0.052419 BFGS: 31 14:42:53 -255.821240 0.060682 BFGS: 32 14:42:53 -255.822727 0.076000 BFGS: 33 14:42:53 -255.823738 0.065652 BFGS: 34 14:42:53 -255.824438 0.040748 BFGS: 35 14:42:53 -255.824988 0.038302 BFGS: 36 14:42:53 -255.825428 0.046615 BFGS: 37 14:42:54 -255.825761 0.039186 BFGS: 38 14:42:54 -255.826009 0.020483 BFGS: 39 14:42:54 -255.826190 0.018161 BFGS: 40 14:42:54 -255.826317 0.013390 BFGS: 41 14:42:54 -255.826401 0.013725 BFGS: 42 14:42:54 -255.826454 0.009175 BFGS: 43 14:42:54 -255.826487 0.006663 BFGS: 44 14:42:54 -255.826505 0.006587 BFGS: 45 14:42:54 -255.826512 0.003380 BFGS: 46 14:42:54 -255.826514 0.000891 BFGS: 47 14:42:54 -255.826514 0.000454 BFGS: 48 14:42:54 -255.826514 0.000401 BFGS: 49 14:42:54 -255.826514 0.000180 BFGS: 50 14:42:54 -255.826514 0.000064 BFGS: 51 14:42:54 -255.826514 0.000041 BFGS: 52 14:42:54 -255.826514 0.000020 BFGS: 53 14:42:54 -255.826514 0.000006 BFGS: 54 14:42:54 -255.826514 0.000001 BFGS: 55 14:42:54 -255.826514 0.000001 BFGS: 56 14:42:54 -255.826514 0.000001 BFGS: 57 14:42:54 -255.826514 0.000000 BFGS: 58 14:42:54 -255.826514 0.000000 BFGS: 59 14:42:54 -255.826514 0.000000 BFGS: 60 14:42:54 -255.826514 0.000000 BFGS: 61 14:42:54 -255.826514 0.000000 BFGS: 62 14:42:54 -255.826514 0.000000 BFGS: 63 14:42:54 -255.826514 0.000000 BFGS: 64 14:42:54 -255.826514 0.000000 BFGS: 65 14:42:54 -255.826514 0.000000 BFGS: 66 14:42:54 -255.826514 0.000000 BFGS: 67 14:42:54 -255.826514 0.000000 BFGS: 68 14:42:55 -255.826514 0.000000 BFGS: 69 14:42:55 -255.826514 0.000000 Minimization converged after 69 steps. Maximum force component: 8.378548971724075e-09 eV/Angstrom Maximum stress component: 2.2398966048608066e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.27012263e-01] [6.66666663e-01 3.33333337e-01 5.72987737e-01] [3.33333330e-01 6.66666670e-01 5.73453049e-01] [6.66666663e-01 3.33333337e-01 4.26546951e-01] [1.32780918e-01 8.67219082e-01 5.00099907e-01] [1.32780918e-01 2.65561846e-01 5.00099907e-01] [7.34438154e-01 8.67219082e-01 5.00099907e-01] [8.67219075e-01 1.32780925e-01 4.99900093e-01] [2.65561840e-01 1.32780925e-01 4.99900093e-01] [8.67219075e-01 7.34438160e-01 4.99900093e-01] [2.08787293e-01 7.91212707e-01 6.22031142e-01] [2.08787293e-01 4.17574597e-01 6.22031142e-01] [5.82425403e-01 7.91212707e-01 6.22031142e-01] [7.91212700e-01 2.08787300e-01 3.77968858e-01] [4.17574590e-01 2.08787300e-01 3.77968858e-01] [7.91212700e-01 5.82425410e-01 3.77968858e-01] [2.08882623e-01 7.91117377e-01 3.78311956e-01] [2.08882623e-01 4.17765256e-01 3.78311956e-01] [5.82234744e-01 7.91117377e-01 3.78311956e-01] [7.91117370e-01 2.08882630e-01 6.21688044e-01] [4.17765249e-01 2.08882630e-01 6.21688044e-01] [7.91117370e-01 5.82234751e-01 6.21688044e-01] [6.19596837e-01 9.99611116e-01 2.96278391e-01] [3.88884199e-04 6.19985731e-01 2.96278391e-01] [3.80014269e-01 3.80403163e-01 2.96278391e-01] [9.99611109e-01 6.19596843e-01 7.03721609e-01] [6.19985724e-01 3.88890866e-04 7.03721609e-01] [3.80403157e-01 3.80014276e-01 7.03721609e-01] [3.80403157e-01 3.88890866e-04 7.03721609e-01] [9.99611109e-01 3.80014276e-01 7.03721609e-01] [6.19985724e-01 6.19596843e-01 7.03721609e-01] [3.88884199e-04 3.80403163e-01 2.96278391e-01] [3.80014269e-01 9.99611116e-01 2.96278391e-01] [6.19596837e-01 6.19985731e-01 2.96278391e-01] [7.56007154e-01 7.56611651e-01 1.74107002e-01] [2.43388349e-01 9.99395513e-01 1.74107002e-01] [6.04486814e-04 2.43992846e-01 1.74107002e-01] [7.56611644e-01 7.56007161e-01 8.25892998e-01] [9.99395507e-01 2.43388356e-01 8.25892998e-01] [2.43992839e-01 6.04493481e-04 8.25892998e-01] [2.43992839e-01 2.43388356e-01 8.25892998e-01] [7.56611644e-01 6.04493481e-04 8.25892998e-01] [9.99395507e-01 7.56007161e-01 8.25892998e-01] [2.43388349e-01 2.43992846e-01 1.74107002e-01] [6.04486814e-04 7.56611651e-01 1.74107002e-01] [7.56007154e-01 9.99395513e-01 1.74107002e-01] [5.77828236e-01 9.10770820e-01 5.79038586e-02] [8.92291804e-02 6.67057426e-01 5.79038586e-02] [3.32942574e-01 4.22171764e-01 5.79038586e-02] [9.10770813e-01 5.77828242e-01 9.42096141e-01] [6.67057419e-01 8.92291870e-02 9.42096141e-01] [4.22171758e-01 3.32942581e-01 9.42096141e-01] [4.22171758e-01 8.92291870e-02 9.42096141e-01] [9.10770813e-01 3.32942581e-01 9.42096141e-01] [6.67057419e-01 5.77828242e-01 9.42096141e-01] [8.92291804e-02 4.22171764e-01 5.79038586e-02] [3.32942574e-01 9.10770820e-01 5.79038586e-02] [5.77828236e-01 6.67057426e-01 5.79038586e-02]] cellpar = Cell([[10.027314989587236, 4.0700624674003675e-20, 2.1701958480822044e-37], [-5.013657494793618, 8.683909512731036, -1.7882293629168805e-37], [-5.61995112212841e-37, -1.2291314761210845e-36, 15.876546225553197]]) forces = [[-9.88769597e-31 -5.70866393e-31 -7.86357182e-09] [ 2.63671893e-30 -1.14173279e-30 7.86357182e-09] [ 2.27570998e-46 4.97717277e-46 -6.42895533e-09] [-2.27570998e-46 -4.97717277e-46 6.42895533e-09] [-7.25603626e-09 4.18927449e-09 2.56558924e-10] [ 1.03532328e-24 -8.37854897e-09 2.56558924e-10] [ 7.25603626e-09 4.18927449e-09 2.56558924e-10] [ 7.25603626e-09 -4.18927449e-09 -2.56558924e-10] [-7.25603626e-09 -4.18927449e-09 -2.56558924e-10] [-1.03532328e-24 8.37854897e-09 -2.56558924e-10] [-5.76496878e-09 3.32840628e-09 3.31516486e-09] [ 5.76521576e-28 -6.65681256e-09 3.31516486e-09] [ 5.76496878e-09 3.32840628e-09 3.31516486e-09] [ 5.76496878e-09 -3.32840628e-09 -3.31516486e-09] [-5.76496878e-09 -3.32840628e-09 -3.31516486e-09] [-8.27757134e-25 6.65681256e-09 -3.31516486e-09] [ 4.93436183e-09 -2.84885513e-09 -2.65203714e-09] [-1.93626256e-25 5.69771026e-09 -2.65203714e-09] [-4.93436183e-09 -2.84885513e-09 -2.65203714e-09] [-4.93436183e-09 2.84885513e-09 2.65203714e-09] [ 4.93436183e-09 2.84885513e-09 2.65203714e-09] [ 1.93626256e-25 -5.69771026e-09 2.65203714e-09] [ 1.02758706e-09 -4.13696400e-09 -3.86870684e-10] [ 3.06892239e-09 2.95839850e-09 -3.86870684e-10] [-4.09650945e-09 1.17856550e-09 -3.86870684e-10] [-4.09650945e-09 -1.17856550e-09 3.86870684e-10] [ 1.02758706e-09 4.13696400e-09 3.86870684e-10] [ 3.06892239e-09 -2.95839850e-09 3.86870684e-10] [-1.02758706e-09 4.13696400e-09 3.86870684e-10] [-3.06892239e-09 -2.95839850e-09 3.86870684e-10] [ 4.09650945e-09 -1.17856550e-09 3.86870684e-10] [ 4.09650945e-09 1.17856550e-09 -3.86870684e-10] [-1.02758706e-09 -4.13696400e-09 -3.86870684e-10] [-3.06892239e-09 2.95839850e-09 -3.86870684e-10] [ 7.32868411e-10 -2.17954715e-09 1.75126571e-10] [ 1.52110899e-09 1.72445623e-09 1.75126571e-10] [-2.25397740e-09 4.55090911e-10 1.75126571e-10] [-2.25397740e-09 -4.55090911e-10 -1.75126571e-10] [ 7.32868411e-10 2.17954715e-09 -1.75126571e-10] [ 1.52110899e-09 -1.72445623e-09 -1.75126571e-10] [-7.32868411e-10 2.17954715e-09 -1.75126571e-10] [-1.52110899e-09 -1.72445623e-09 -1.75126571e-10] [ 2.25397740e-09 -4.55090911e-10 -1.75126571e-10] [ 2.25397740e-09 4.55090911e-10 1.75126571e-10] [-7.32868411e-10 -2.17954715e-09 1.75126571e-10] [-1.52110899e-09 1.72445623e-09 1.75126571e-10] [-5.12167590e-09 -2.38159794e-09 5.24047933e-09] [ 4.62336227e-09 -3.24470246e-09 5.24047933e-09] [ 4.98313627e-10 5.62630041e-09 5.24047933e-09] [ 4.98313627e-10 -5.62630041e-09 -5.24047933e-09] [-5.12167590e-09 2.38159794e-09 -5.24047933e-09] [ 4.62336227e-09 3.24470246e-09 -5.24047933e-09] [ 5.12167590e-09 2.38159794e-09 -5.24047933e-09] [-4.62336227e-09 3.24470246e-09 -5.24047933e-09] [-4.98313627e-10 -5.62630041e-09 -5.24047933e-09] [-4.98313627e-10 5.62630041e-09 5.24047933e-09] [ 5.12167590e-09 -2.38159794e-09 5.24047933e-09] [-4.62336227e-09 -3.24470246e-09 5.24047933e-09]] stress = [ 4.71820487e-12 4.71820487e-12 -2.23989660e-11 3.81450205e-33 6.60691136e-33 -6.54151759e-29] energy per atom = -4.410801972847019 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0