element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:39:07 -232.044410 1.6034 BFGS: 1 15:39:07 -232.221418 1.5913 BFGS: 2 15:39:07 -232.554731 1.5652 BFGS: 3 15:39:07 -232.841313 1.5394 BFGS: 4 15:39:07 -233.095309 1.5140 BFGS: 5 15:39:07 -233.326012 1.4890 BFGS: 6 15:39:07 -233.539742 1.4644 BFGS: 7 15:39:07 -233.740912 1.4402 BFGS: 8 15:39:07 -233.932667 1.4163 BFGS: 9 15:39:07 -234.117282 1.3927 BFGS: 10 15:39:07 -234.296422 1.3694 BFGS: 11 15:39:07 -234.471316 1.3464 BFGS: 12 15:39:07 -234.642875 1.3236 BFGS: 13 15:39:07 -234.811778 1.3010 BFGS: 14 15:39:07 -234.978531 1.2786 BFGS: 15 15:39:07 -235.143509 1.2563 BFGS: 16 15:39:07 -235.306987 1.2343 BFGS: 17 15:39:07 -235.469166 1.2124 BFGS: 18 15:39:07 -235.630187 1.1906 BFGS: 19 15:39:07 -235.790146 1.1689 BFGS: 20 15:39:07 -235.949102 1.1479 BFGS: 21 15:39:07 -236.107085 1.1269 BFGS: 22 15:39:08 -236.264101 1.1060 BFGS: 23 15:39:08 -236.420139 1.0851 BFGS: 24 15:39:08 -236.575172 1.0642 BFGS: 25 15:39:08 -236.729158 1.0434 BFGS: 26 15:39:08 -236.882049 1.0226 BFGS: 27 15:39:08 -237.033783 1.0018 BFGS: 28 15:39:08 -237.184294 0.9811 BFGS: 29 15:39:08 -237.333509 0.9603 BFGS: 30 15:39:08 -237.481350 0.9395 BFGS: 31 15:39:08 -237.627734 0.9187 BFGS: 32 15:39:08 -237.772576 0.8979 BFGS: 33 15:39:08 -237.915787 0.8771 BFGS: 34 15:39:08 -238.057275 0.8562 BFGS: 35 15:39:08 -238.196949 0.8354 BFGS: 36 15:39:08 -238.334713 0.8144 BFGS: 37 15:39:08 -238.470474 0.7935 BFGS: 38 15:39:08 -238.604135 0.7725 BFGS: 39 15:39:08 -238.735600 0.7514 BFGS: 40 15:39:08 -238.864775 0.7303 BFGS: 41 15:39:08 -238.991563 0.7092 BFGS: 42 15:39:08 -239.115870 0.6880 BFGS: 43 15:39:08 -239.237601 0.6667 BFGS: 44 15:39:08 -239.356662 0.6454 BFGS: 45 15:39:08 -239.472963 0.6240 BFGS: 46 15:39:08 -239.586410 0.6025 BFGS: 47 15:39:08 -239.696913 0.5809 BFGS: 48 15:39:08 -239.804384 0.5593 BFGS: 49 15:39:08 -239.908734 0.5376 BFGS: 50 15:39:08 -240.009877 0.5158 BFGS: 51 15:39:08 -240.107726 0.4939 BFGS: 52 15:39:08 -240.202198 0.4719 BFGS: 53 15:39:08 -240.293209 0.4499 BFGS: 54 15:39:08 -240.380677 0.4277 BFGS: 55 15:39:08 -240.464521 0.4054 BFGS: 56 15:39:08 -240.544660 0.3831 BFGS: 57 15:39:08 -240.621014 0.3606 BFGS: 58 15:39:08 -240.693506 0.3381 BFGS: 59 15:39:08 -240.762055 0.3154 BFGS: 60 15:39:08 -240.826584 0.2927 BFGS: 61 15:39:08 -240.887015 0.2701 BFGS: 62 15:39:08 -240.943270 0.2477 BFGS: 63 15:39:08 -240.995269 0.2252 BFGS: 64 15:39:08 -241.042933 0.2027 BFGS: 65 15:39:09 -241.086180 0.1800 BFGS: 66 15:39:09 -241.124928 0.1573 BFGS: 67 15:39:09 -241.159091 0.1345 BFGS: 68 15:39:09 -241.188578 0.1165 BFGS: 69 15:39:09 -241.213294 0.0990 BFGS: 70 15:39:09 -241.233134 0.0810 BFGS: 71 15:39:09 -241.247982 0.0623 BFGS: 72 15:39:09 -241.257699 0.0427 BFGS: 73 15:39:09 -241.262099 0.0216 BFGS: 74 15:39:09 -241.262495 0.0186 BFGS: 75 15:39:09 -241.262819 0.0198 BFGS: 76 15:39:09 -241.263435 0.0174 BFGS: 77 15:39:09 -241.263722 0.0120 BFGS: 78 15:39:09 -241.263790 0.0082 BFGS: 79 15:39:09 -241.263797 0.0075 BFGS: 80 15:39:09 -241.263800 0.0073 BFGS: 81 15:39:09 -241.263808 0.0071 BFGS: 82 15:39:09 -241.263818 0.0071 BFGS: 83 15:39:09 -241.263831 0.0072 BFGS: 84 15:39:09 -241.263843 0.0074 BFGS: 85 15:39:09 -241.263857 0.0076 BFGS: 86 15:39:09 -241.263875 0.0074 BFGS: 87 15:39:09 -241.263903 0.0067 BFGS: 88 15:39:10 -241.263939 0.0069 BFGS: 89 15:39:10 -241.263978 0.0068 BFGS: 90 15:39:10 -241.264012 0.0050 BFGS: 91 15:39:10 -241.264033 0.0031 BFGS: 92 15:39:10 -241.264041 0.0016 BFGS: 93 15:39:10 -241.264043 0.0008 BFGS: 94 15:39:10 -241.264044 0.0005 BFGS: 95 15:39:10 -241.264044 0.0003 BFGS: 96 15:39:10 -241.264044 0.0002 BFGS: 97 15:39:10 -241.264044 0.0001 BFGS: 98 15:39:10 -241.264044 0.0001 BFGS: 99 15:39:10 -241.264044 0.0001 BFGS: 100 15:39:10 -241.264044 0.0000 BFGS: 101 15:39:10 -241.264044 0.0000 BFGS: 102 15:39:10 -241.264044 0.0000 BFGS: 103 15:39:10 -241.264044 0.0000 BFGS: 104 15:39:10 -241.264044 0.0000 BFGS: 105 15:39:10 -241.264044 0.0000 BFGS: 106 15:39:10 -241.264044 0.0000 BFGS: 107 15:39:10 -241.264044 0.0000 BFGS: 108 15:39:10 -241.264044 0.0000 BFGS: 109 15:39:10 -241.264044 0.0000 BFGS: 110 15:39:10 -241.264044 0.0000 BFGS: 111 15:39:10 -241.264044 0.0000 BFGS: 112 15:39:10 -241.264044 0.0000 BFGS: 113 15:39:10 -241.264044 0.0000 BFGS: 114 15:39:10 -241.264044 0.0000 BFGS: 115 15:39:10 -241.264044 0.0000 BFGS: 116 15:39:10 -241.264044 0.0000 BFGS: 117 15:39:10 -241.264044 0.0000 BFGS: 118 15:39:10 -241.264044 0.0000 BFGS: 119 15:39:10 -241.264044 0.0000 BFGS: 120 15:39:11 -241.264044 0.0000 BFGS: 121 15:39:11 -241.264044 0.0000 BFGS: 122 15:39:11 -241.264044 0.0000 BFGS: 123 15:39:11 -241.264044 0.0000 BFGS: 124 15:39:11 -241.264044 0.0000 BFGS: 125 15:39:11 -241.264044 0.0000 BFGS: 126 15:39:11 -241.264044 0.0000 BFGS: 127 15:39:11 -241.264044 0.0000 BFGS: 128 15:39:11 -241.264044 0.0000 BFGS: 129 15:39:11 -241.264044 0.0000 BFGS: 130 15:39:11 -241.264044 0.0000 Minimization converged after 130 steps. Maximum force component: 8.40637911623227e-09 eV/Angstrom Maximum stress component: 1.5153413405702535e-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'] basis = [[0.00000000e+00 6.20271338e-35 3.17722939e-01] [3.34552515e-36 0.00000000e+00 8.17722939e-01] [1.74544543e-35 0.00000000e+00 6.82277061e-01] [0.00000000e+00 6.43692557e-35 1.82277061e-01] [3.33333333e-01 6.66666667e-01 3.19405873e-01] [6.66666667e-01 3.33333333e-01 8.19405873e-01] [6.66666667e-01 3.33333333e-01 6.80594127e-01] [3.33333333e-01 6.66666667e-01 1.80594127e-01] [5.33863651e-01 6.77273018e-02 2.50000000e-01] [9.32272698e-01 4.66136349e-01 2.50000000e-01] [5.33863651e-01 4.66136349e-01 2.50000000e-01] [4.66136349e-01 9.32272698e-01 7.50000000e-01] [6.77273018e-02 5.33863651e-01 7.50000000e-01] [4.66136349e-01 5.33863651e-01 7.50000000e-01] [7.97984504e-01 5.95969009e-01 2.50000000e-01] [4.04030991e-01 2.02015496e-01 2.50000000e-01] [7.97984504e-01 2.02015496e-01 2.50000000e-01] [2.02015496e-01 4.04030991e-01 7.50000000e-01] [5.95969009e-01 7.97984504e-01 7.50000000e-01] [2.02015496e-01 7.97984504e-01 7.50000000e-01] [5.42576163e-01 8.51523266e-02 6.35308643e-01] [9.14847673e-01 4.57423837e-01 6.35308643e-01] [5.42576163e-01 4.57423837e-01 6.35308643e-01] [4.57423837e-01 9.14847673e-01 1.35308643e-01] [8.51523266e-02 5.42576163e-01 1.35308643e-01] [4.57423837e-01 5.42576163e-01 1.35308643e-01] [8.51523266e-02 5.42576163e-01 3.64691357e-01] [4.57423837e-01 9.14847673e-01 3.64691357e-01] [4.57423837e-01 5.42576163e-01 3.64691357e-01] [9.14847673e-01 4.57423837e-01 8.64691357e-01] [5.42576163e-01 8.51523266e-02 8.64691357e-01] [5.42576163e-01 4.57423837e-01 8.64691357e-01] [8.77037416e-01 7.54074833e-01 1.39409944e-01] [2.45925167e-01 1.22962584e-01 1.39409944e-01] [8.77037416e-01 1.22962584e-01 1.39409944e-01] [1.22962584e-01 2.45925167e-01 6.39409944e-01] [7.54074833e-01 8.77037416e-01 6.39409944e-01] [1.22962584e-01 8.77037416e-01 6.39409944e-01] [7.54074833e-01 8.77037416e-01 8.60590056e-01] [1.22962584e-01 2.45925167e-01 8.60590056e-01] [1.22962584e-01 8.77037416e-01 8.60590056e-01] [2.45925167e-01 1.22962584e-01 3.60590056e-01] [8.77037416e-01 7.54074833e-01 3.60590056e-01] [8.77037416e-01 1.22962584e-01 3.60590056e-01] [2.79535869e-01 9.50588117e-01 6.50106330e-02] [4.94118826e-02 3.28947751e-01 6.50106330e-02] [6.71052249e-01 7.20464131e-01 6.50106330e-02] [7.20464131e-01 4.94118826e-02 5.65010633e-01] [9.50588117e-01 6.71052249e-01 5.65010633e-01] [3.28947751e-01 2.79535869e-01 5.65010633e-01] [9.50588117e-01 2.79535869e-01 9.34989367e-01] [3.28947751e-01 4.94118826e-02 9.34989367e-01] [7.20464131e-01 6.71052249e-01 9.34989367e-01] [4.94118826e-02 7.20464131e-01 4.34989367e-01] [6.71052249e-01 9.50588117e-01 4.34989367e-01] [2.79535869e-01 3.28947751e-01 4.34989367e-01] [7.20464131e-01 4.94118826e-02 9.34989367e-01] [9.50588117e-01 6.71052249e-01 9.34989367e-01] [3.28947751e-01 2.79535869e-01 9.34989367e-01] [2.79535869e-01 9.50588117e-01 4.34989367e-01] [4.94118826e-02 3.28947751e-01 4.34989367e-01] [6.71052249e-01 7.20464131e-01 4.34989367e-01] [4.94118826e-02 7.20464131e-01 6.50106330e-02] [6.71052249e-01 9.50588117e-01 6.50106330e-02] [2.79535869e-01 3.28947751e-01 6.50106330e-02] [9.50588117e-01 2.79535869e-01 5.65010633e-01] [3.28947751e-01 4.94118826e-02 5.65010633e-01] [7.20464131e-01 6.71052249e-01 5.65010633e-01]] cellpar = Cell([[9.858567494531995, 1.562576529590764e-17, -4.270842208904271e-37], [-4.929283747265997, 8.537769895188154, 4.104586827937853e-37], [-4.606375828318724e-37, 6.163862717441468e-37, 16.148519017447917]]) forces = [[-6.48086540e-31 -5.61259407e-31 5.02073716e-09] [-1.25228848e-46 5.61259407e-31 5.02073716e-09] [ 1.25228848e-46 -5.61259407e-31 -5.02073716e-09] [ 1.62021635e-30 -1.68377822e-30 -5.02073716e-09] [-1.07339333e-30 4.56023268e-31 1.37504456e-10] [-3.24043270e-31 5.61259407e-31 1.37504456e-10] [-9.72129810e-31 5.61259407e-31 -1.37504456e-10] [ 3.24043270e-31 1.12251881e-30 -1.37504456e-10] [ 7.28016171e-26 3.94929270e-09 -1.65871554e-32] [-3.42018780e-09 -1.97464635e-09 5.70183466e-32] [ 3.42018780e-09 -1.97464635e-09 1.65871554e-32] [-3.27639614e-25 -3.94929270e-09 -6.63486215e-32] [ 3.42018780e-09 1.97464635e-09 6.63486215e-32] [-3.42018780e-09 1.97464635e-09 6.63486215e-32] [ 1.22972058e-24 -7.63049274e-09 6.63486215e-32] [ 6.60820056e-09 3.81524637e-09 -1.98279184e-46] [-6.60820056e-09 3.81524637e-09 1.32697243e-31] [-1.73939657e-24 7.63049274e-09 -2.65394486e-31] [-6.60820056e-09 -3.81524637e-09 2.65394486e-31] [ 6.60820056e-09 -3.81524637e-09 -3.74270162e-46] [-3.35990444e-25 -8.40637912e-09 6.23936738e-09] [ 7.28013787e-09 4.20318956e-09 6.23936738e-09] [-7.28013787e-09 4.20318956e-09 6.23936738e-09] [ 3.35990444e-25 8.40637912e-09 6.23936738e-09] [-7.28013787e-09 -4.20318956e-09 6.23936738e-09] [ 7.28013787e-09 -4.20318956e-09 6.23936738e-09] [-7.28013787e-09 -4.20318956e-09 -6.23936738e-09] [ 1.16317106e-24 8.40637912e-09 -6.23936738e-09] [ 7.28013787e-09 -4.20318956e-09 -6.23936738e-09] [ 7.28013787e-09 4.20318956e-09 -6.23936738e-09] [-2.18252304e-24 -8.40637912e-09 -6.23936738e-09] [-7.28013787e-09 4.20318956e-09 -6.23936738e-09] [ 9.33493540e-25 -4.44762948e-09 8.12389290e-09] [ 3.85176012e-09 2.22381474e-09 8.12389290e-09] [-3.85176012e-09 2.22381474e-09 8.12389290e-09] [-4.23817546e-25 4.44762948e-09 8.12389290e-09] [-3.85176012e-09 -2.22381474e-09 8.12389290e-09] [ 3.85176012e-09 -2.22381474e-09 8.12389290e-09] [-3.85176012e-09 -2.22381474e-09 -8.12389290e-09] [-1.34708385e-24 4.44762948e-09 -8.12389290e-09] [ 3.85176012e-09 -2.22381474e-09 -8.12389290e-09] [ 3.85176012e-09 2.22381474e-09 -8.12389290e-09] [ 5.19903234e-25 -4.44762948e-09 -8.12389290e-09] [-3.85176012e-09 2.22381474e-09 -8.12389290e-09] [ 8.34058286e-10 2.09074384e-09 1.76657527e-09] [-2.22766642e-09 -3.23056258e-10 1.76657527e-09] [ 1.39360814e-09 -1.76768759e-09 1.76657527e-09] [-8.34058286e-10 -2.09074384e-09 1.76657527e-09] [ 2.22766642e-09 3.23056258e-10 1.76657527e-09] [-1.39360814e-09 1.76768759e-09 1.76657527e-09] [ 1.39360814e-09 1.76768759e-09 -1.76657527e-09] [ 8.34058286e-10 -2.09074384e-09 -1.76657527e-09] [-2.22766642e-09 3.23056258e-10 -1.76657527e-09] [-1.39360814e-09 -1.76768759e-09 -1.76657527e-09] [-8.34058286e-10 2.09074384e-09 -1.76657527e-09] [ 2.22766642e-09 -3.23056258e-10 -1.76657527e-09] [-8.34058286e-10 -2.09074384e-09 -1.76657527e-09] [ 2.22766642e-09 3.23056258e-10 -1.76657527e-09] [-1.39360814e-09 1.76768759e-09 -1.76657527e-09] [ 8.34058286e-10 2.09074384e-09 -1.76657527e-09] [-2.22766642e-09 -3.23056258e-10 -1.76657527e-09] [ 1.39360814e-09 -1.76768759e-09 -1.76657527e-09] [-1.39360814e-09 -1.76768759e-09 1.76657527e-09] [-8.34058286e-10 2.09074384e-09 1.76657527e-09] [ 2.22766642e-09 -3.23056258e-10 1.76657527e-09] [ 1.39360814e-09 1.76768759e-09 1.76657527e-09] [ 8.34058286e-10 -2.09074384e-09 1.76657527e-09] [-2.22766642e-09 3.23056258e-10 1.76657527e-09]] stress = [-1.51534134e-11 -1.51534134e-11 -1.25706767e-11 1.19201591e-34 -6.52051538e-48 1.90549698e-27] energy per atom = -3.548000644935867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0