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 15:36:56 -255.644025 0.4584 BFGS: 1 15:36:56 -255.666906 0.2794 BFGS: 2 15:36:56 -255.693849 0.2914 BFGS: 3 15:36:56 -255.701980 0.2869 BFGS: 4 15:36:56 -255.722450 0.2711 BFGS: 5 15:36:56 -255.733912 0.2312 BFGS: 6 15:36:56 -255.743647 0.2012 BFGS: 7 15:36:56 -255.749769 0.1842 BFGS: 8 15:36:56 -255.754971 0.1737 BFGS: 9 15:36:56 -255.758625 0.1692 BFGS: 10 15:36:56 -255.762450 0.1641 BFGS: 11 15:36:56 -255.766688 0.1551 BFGS: 12 15:36:56 -255.770935 0.1415 BFGS: 13 15:36:56 -255.774939 0.1258 BFGS: 14 15:36:56 -255.779048 0.1094 BFGS: 15 15:36:56 -255.783457 0.0987 BFGS: 16 15:36:56 -255.788197 0.0918 BFGS: 17 15:36:56 -255.793327 0.1031 BFGS: 18 15:36:57 -255.798486 0.0931 BFGS: 19 15:36:57 -255.803542 0.0830 BFGS: 20 15:36:57 -255.808030 0.0863 BFGS: 21 15:36:57 -255.811061 0.0636 BFGS: 22 15:36:57 -255.811966 0.0627 BFGS: 23 15:36:57 -255.812586 0.0602 BFGS: 24 15:36:57 -255.813002 0.0585 BFGS: 25 15:36:57 -255.813634 0.0569 BFGS: 26 15:36:57 -255.814324 0.0560 BFGS: 27 15:36:57 -255.815171 0.0552 BFGS: 28 15:36:57 -255.816203 0.0559 BFGS: 29 15:36:57 -255.817612 0.0599 BFGS: 30 15:36:57 -255.819388 0.0524 BFGS: 31 15:36:57 -255.821240 0.0607 BFGS: 32 15:36:57 -255.822727 0.0760 BFGS: 33 15:36:57 -255.823738 0.0657 BFGS: 34 15:36:57 -255.824438 0.0407 BFGS: 35 15:36:58 -255.824988 0.0383 BFGS: 36 15:36:58 -255.825428 0.0466 BFGS: 37 15:36:58 -255.825761 0.0392 BFGS: 38 15:36:58 -255.826009 0.0205 BFGS: 39 15:36:58 -255.826190 0.0182 BFGS: 40 15:36:58 -255.826317 0.0134 BFGS: 41 15:36:58 -255.826401 0.0137 BFGS: 42 15:36:58 -255.826454 0.0092 BFGS: 43 15:36:58 -255.826487 0.0067 BFGS: 44 15:36:58 -255.826505 0.0066 BFGS: 45 15:36:58 -255.826512 0.0034 BFGS: 46 15:36:58 -255.826514 0.0009 BFGS: 47 15:36:58 -255.826514 0.0005 BFGS: 48 15:36:58 -255.826514 0.0004 BFGS: 49 15:36:58 -255.826514 0.0002 BFGS: 50 15:36:58 -255.826514 0.0001 BFGS: 51 15:36:58 -255.826514 0.0000 BFGS: 52 15:36:58 -255.826514 0.0000 BFGS: 53 15:36:58 -255.826514 0.0000 BFGS: 54 15:36:58 -255.826514 0.0000 BFGS: 55 15:36:59 -255.826514 0.0000 BFGS: 56 15:36:59 -255.826514 0.0000 BFGS: 57 15:36:59 -255.826514 0.0000 BFGS: 58 15:36:59 -255.826514 0.0000 BFGS: 59 15:36:59 -255.826514 0.0000 BFGS: 60 15:36:59 -255.826514 0.0000 BFGS: 61 15:36:59 -255.826514 0.0000 BFGS: 62 15:36:59 -255.826514 0.0000 BFGS: 63 15:36:59 -255.826514 0.0000 BFGS: 64 15:36:59 -255.826514 0.0000 BFGS: 65 15:36:59 -255.826514 0.0000 BFGS: 66 15:36:59 -255.826514 0.0000 BFGS: 67 15:36:59 -255.826514 0.0000 BFGS: 68 15:36:59 -255.826514 0.0000 BFGS: 69 15:36:59 -255.826514 0.0000 Minimization converged after 69 steps. Maximum force component: 8.378577627555159e-09 eV/Angstrom Maximum stress component: 2.2399062417196245e-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([[10.027314989587234, -9.609969541034744e-19, -1.941439869204199e-37], [-5.013657494793617, 8.683909512731038, -2.8275679630440875e-37], [-1.4564915685371208e-36, -4.436114958752831e-37, 15.876546225553199]]) forces = [[-1.64794933e-31 -2.85433197e-31 -7.86360752e-09] [ 6.59179732e-31 -1.14173279e-30 7.86360752e-09] [ 5.89782206e-46 1.79633149e-46 -6.42894519e-09] [-5.89782206e-46 -1.79633149e-46 6.42894519e-09] [-7.25606107e-09 4.18928881e-09 2.56541918e-10] [-2.92665722e-25 -8.37857763e-09 2.56541918e-10] [ 7.25606107e-09 4.18928881e-09 2.56541918e-10] [ 7.25606107e-09 -4.18928881e-09 -2.56541918e-10] [-7.25606107e-09 -4.18928881e-09 -2.56541918e-10] [-7.44134347e-25 8.37857763e-09 -2.56541918e-10] [-5.76497020e-09 3.32840710e-09 3.31516519e-09] [-1.59487188e-25 -6.65681420e-09 3.31516519e-09] [ 5.76497020e-09 3.32840710e-09 3.31516519e-09] [ 5.76497020e-09 -3.32840710e-09 -3.31516519e-09] [-5.76497020e-09 -3.32840710e-09 -3.31516519e-09] [-1.49293390e-25 6.65681420e-09 -3.31516519e-09] [ 4.93436915e-09 -2.84885936e-09 -2.65203895e-09] [ 1.41836382e-25 5.69771872e-09 -2.65203895e-09] [-4.93436915e-09 -2.84885936e-09 -2.65203895e-09] [-4.93436915e-09 2.84885936e-09 2.65203895e-09] [ 4.93436915e-09 2.84885936e-09 2.65203895e-09] [ 6.21344674e-26 -5.69771872e-09 2.65203895e-09] [ 1.02759774e-09 -4.13698814e-09 -3.86879466e-10] [ 3.06893796e-09 2.95841982e-09 -3.86879466e-10] [-4.09653570e-09 1.17856833e-09 -3.86879466e-10] [-4.09653570e-09 -1.17856833e-09 3.86879466e-10] [ 1.02759774e-09 4.13698814e-09 3.86879466e-10] [ 3.06893796e-09 -2.95841982e-09 3.86879466e-10] [-1.02759774e-09 4.13698814e-09 3.86879466e-10] [-3.06893796e-09 -2.95841982e-09 3.86879466e-10] [ 4.09653570e-09 -1.17856833e-09 3.86879466e-10] [ 4.09653570e-09 1.17856833e-09 -3.86879466e-10] [-1.02759774e-09 -4.13698814e-09 -3.86879466e-10] [-3.06893796e-09 2.95841982e-09 -3.86879466e-10] [ 7.32877494e-10 -2.17955879e-09 1.75132734e-10] [ 1.52111453e-09 1.72446992e-09 1.75132734e-10] [-2.25399202e-09 4.55088866e-10 1.75132734e-10] [-2.25399202e-09 -4.55088866e-10 -1.75132734e-10] [ 7.32877494e-10 2.17955879e-09 -1.75132734e-10] [ 1.52111453e-09 -1.72446992e-09 -1.75132734e-10] [-7.32877494e-10 2.17955879e-09 -1.75132734e-10] [-1.52111453e-09 -1.72446992e-09 -1.75132734e-10] [ 2.25399202e-09 -4.55088866e-10 -1.75132734e-10] [ 2.25399202e-09 4.55088866e-10 1.75132734e-10] [-7.32877494e-10 -2.17955879e-09 1.75132734e-10] [-1.52111453e-09 1.72446992e-09 1.75132734e-10] [-5.12167983e-09 -2.38160021e-09 5.24048787e-09] [ 4.62336620e-09 -3.24470473e-09 5.24048787e-09] [ 4.98313628e-10 5.62630494e-09 5.24048787e-09] [ 4.98313628e-10 -5.62630494e-09 -5.24048787e-09] [-5.12167983e-09 2.38160021e-09 -5.24048787e-09] [ 4.62336620e-09 3.24470473e-09 -5.24048787e-09] [ 5.12167983e-09 2.38160021e-09 -5.24048787e-09] [-4.62336620e-09 3.24470473e-09 -5.24048787e-09] [-4.98313628e-10 -5.62630494e-09 -5.24048787e-09] [-4.98313628e-10 5.62630494e-09 5.24048787e-09] [ 5.12167983e-09 -2.38160021e-09 5.24048787e-09] [-4.62336620e-09 -3.24470473e-09 5.24048787e-09]] stress = [ 4.71818291e-12 4.71818291e-12 -2.23990624e-11 1.90725103e-33 3.30345568e-33 7.84095798e-28] energy per atom = -4.4108019728470165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0