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 16:30:12 -232.044410 1.603416 BFGS: 1 16:30:12 -232.221418 1.591253 BFGS: 2 16:30:12 -232.554731 1.565184 BFGS: 3 16:30:12 -232.841313 1.539426 BFGS: 4 16:30:12 -233.095309 1.514040 BFGS: 5 16:30:12 -233.326012 1.489043 BFGS: 6 16:30:12 -233.539742 1.464431 BFGS: 7 16:30:12 -233.740912 1.440185 BFGS: 8 16:30:12 -233.932667 1.416282 BFGS: 9 16:30:12 -234.117282 1.392693 BFGS: 10 16:30:12 -234.296422 1.369392 BFGS: 11 16:30:12 -234.471316 1.346353 BFGS: 12 16:30:12 -234.642875 1.323551 BFGS: 13 16:30:12 -234.811778 1.300963 BFGS: 14 16:30:12 -234.978531 1.278568 BFGS: 15 16:30:12 -235.143509 1.256348 BFGS: 16 16:30:13 -235.306987 1.234286 BFGS: 17 16:30:13 -235.469166 1.212365 BFGS: 18 16:30:13 -235.630187 1.190572 BFGS: 19 16:30:13 -235.790146 1.168904 BFGS: 20 16:30:13 -235.949102 1.147865 BFGS: 21 16:30:13 -236.107085 1.126888 BFGS: 22 16:30:14 -236.264101 1.105964 BFGS: 23 16:30:14 -236.420139 1.085083 BFGS: 24 16:30:14 -236.575172 1.064238 BFGS: 25 16:30:14 -236.729158 1.043420 BFGS: 26 16:30:14 -236.882049 1.022623 BFGS: 27 16:30:14 -237.033783 1.001839 BFGS: 28 16:30:14 -237.184294 0.981063 BFGS: 29 16:30:15 -237.333509 0.960288 BFGS: 30 16:30:15 -237.481350 0.939508 BFGS: 31 16:30:15 -237.627734 0.918718 BFGS: 32 16:30:15 -237.772576 0.897912 BFGS: 33 16:30:15 -237.915787 0.877086 BFGS: 34 16:30:15 -238.057275 0.856234 BFGS: 35 16:30:16 -238.196949 0.835352 BFGS: 36 16:30:16 -238.334713 0.814435 BFGS: 37 16:30:16 -238.470474 0.793479 BFGS: 38 16:30:16 -238.604135 0.772480 BFGS: 39 16:30:16 -238.735600 0.751434 BFGS: 40 16:30:16 -238.864775 0.730336 BFGS: 41 16:30:16 -238.991563 0.709183 BFGS: 42 16:30:16 -239.115870 0.687971 BFGS: 43 16:30:16 -239.237601 0.666698 BFGS: 44 16:30:16 -239.356662 0.645359 BFGS: 45 16:30:16 -239.472963 0.623951 BFGS: 46 16:30:16 -239.586410 0.602471 BFGS: 47 16:30:16 -239.696913 0.580916 BFGS: 48 16:30:16 -239.804384 0.559283 BFGS: 49 16:30:16 -239.908734 0.537569 BFGS: 50 16:30:16 -240.009877 0.515772 BFGS: 51 16:30:16 -240.107726 0.493888 BFGS: 52 16:30:16 -240.202198 0.471916 BFGS: 53 16:30:16 -240.293209 0.449853 BFGS: 54 16:30:16 -240.380677 0.427696 BFGS: 55 16:30:16 -240.464521 0.405444 BFGS: 56 16:30:16 -240.544660 0.383093 BFGS: 57 16:30:16 -240.621014 0.360643 BFGS: 58 16:30:16 -240.693506 0.338090 BFGS: 59 16:30:16 -240.762055 0.315433 BFGS: 60 16:30:16 -240.826584 0.292670 BFGS: 61 16:30:16 -240.887015 0.270124 BFGS: 62 16:30:17 -240.943270 0.247716 BFGS: 63 16:30:17 -240.995269 0.225229 BFGS: 64 16:30:17 -241.042933 0.202663 BFGS: 65 16:30:17 -241.086180 0.180018 BFGS: 66 16:30:17 -241.124928 0.157295 BFGS: 67 16:30:17 -241.159091 0.134496 BFGS: 68 16:30:17 -241.188578 0.116493 BFGS: 69 16:30:17 -241.213294 0.099049 BFGS: 70 16:30:17 -241.233134 0.081022 BFGS: 71 16:30:17 -241.247982 0.062298 BFGS: 72 16:30:17 -241.257699 0.042669 BFGS: 73 16:30:17 -241.262099 0.021636 BFGS: 74 16:30:17 -241.262495 0.018615 BFGS: 75 16:30:17 -241.262819 0.019826 BFGS: 76 16:30:17 -241.263435 0.017430 BFGS: 77 16:30:17 -241.263722 0.011963 BFGS: 78 16:30:17 -241.263790 0.008179 BFGS: 79 16:30:17 -241.263797 0.007478 BFGS: 80 16:30:17 -241.263800 0.007311 BFGS: 81 16:30:17 -241.263808 0.007128 BFGS: 82 16:30:17 -241.263818 0.007087 BFGS: 83 16:30:17 -241.263831 0.007228 BFGS: 84 16:30:17 -241.263843 0.007443 BFGS: 85 16:30:18 -241.263857 0.007572 BFGS: 86 16:30:18 -241.263875 0.007429 BFGS: 87 16:30:18 -241.263903 0.006738 BFGS: 88 16:30:18 -241.263939 0.006893 BFGS: 89 16:30:18 -241.263978 0.006786 BFGS: 90 16:30:18 -241.264012 0.004994 BFGS: 91 16:30:19 -241.264033 0.003066 BFGS: 92 16:30:19 -241.264041 0.001550 BFGS: 93 16:30:19 -241.264043 0.000846 BFGS: 94 16:30:19 -241.264044 0.000522 BFGS: 95 16:30:19 -241.264044 0.000327 BFGS: 96 16:30:19 -241.264044 0.000155 BFGS: 97 16:30:19 -241.264044 0.000121 BFGS: 98 16:30:19 -241.264044 0.000086 BFGS: 99 16:30:19 -241.264044 0.000055 BFGS: 100 16:30:19 -241.264044 0.000036 BFGS: 101 16:30:20 -241.264044 0.000021 BFGS: 102 16:30:20 -241.264044 0.000011 BFGS: 103 16:30:20 -241.264044 0.000004 BFGS: 104 16:30:20 -241.264044 0.000002 BFGS: 105 16:30:20 -241.264044 0.000001 BFGS: 106 16:30:20 -241.264044 0.000000 BFGS: 107 16:30:21 -241.264044 0.000000 BFGS: 108 16:30:21 -241.264044 0.000000 BFGS: 109 16:30:21 -241.264044 0.000000 BFGS: 110 16:30:21 -241.264044 0.000000 BFGS: 111 16:30:21 -241.264044 0.000000 BFGS: 112 16:30:21 -241.264044 0.000000 BFGS: 113 16:30:21 -241.264044 0.000000 BFGS: 114 16:30:21 -241.264044 0.000000 BFGS: 115 16:30:21 -241.264044 0.000000 BFGS: 116 16:30:21 -241.264044 0.000000 BFGS: 117 16:30:21 -241.264044 0.000000 BFGS: 118 16:30:21 -241.264044 0.000000 BFGS: 119 16:30:22 -241.264044 0.000000 BFGS: 120 16:30:22 -241.264044 0.000000 BFGS: 121 16:30:22 -241.264044 0.000000 BFGS: 122 16:30:22 -241.264044 0.000000 BFGS: 123 16:30:22 -241.264044 0.000000 BFGS: 124 16:30:22 -241.264044 0.000000 BFGS: 125 16:30:22 -241.264044 0.000000 BFGS: 126 16:30:22 -241.264044 0.000000 BFGS: 127 16:30:22 -241.264044 0.000000 BFGS: 128 16:30:22 -241.264044 0.000000 BFGS: 129 16:30:22 -241.264044 0.000000 BFGS: 130 16:30:22 -241.264044 0.000000 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