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 15:45:27 -232.044410 1.603416 BFGS: 1 15:45:27 -232.221418 1.591253 BFGS: 2 15:45:28 -232.554731 1.565184 BFGS: 3 15:45:28 -232.841313 1.539426 BFGS: 4 15:45:28 -233.095309 1.514040 BFGS: 5 15:45:28 -233.326012 1.489043 BFGS: 6 15:45:28 -233.539742 1.464431 BFGS: 7 15:45:28 -233.740912 1.440185 BFGS: 8 15:45:29 -233.932667 1.416282 BFGS: 9 15:45:29 -234.117282 1.392693 BFGS: 10 15:45:29 -234.296422 1.369392 BFGS: 11 15:45:29 -234.471316 1.346353 BFGS: 12 15:45:30 -234.642875 1.323551 BFGS: 13 15:45:30 -234.811778 1.300963 BFGS: 14 15:45:30 -234.978531 1.278568 BFGS: 15 15:45:30 -235.143509 1.256348 BFGS: 16 15:45:30 -235.306987 1.234286 BFGS: 17 15:45:31 -235.469166 1.212365 BFGS: 18 15:45:31 -235.630187 1.190572 BFGS: 19 15:45:31 -235.790146 1.168904 BFGS: 20 15:45:31 -235.949102 1.147865 BFGS: 21 15:45:32 -236.107085 1.126888 BFGS: 22 15:45:32 -236.264101 1.105964 BFGS: 23 15:45:32 -236.420139 1.085083 BFGS: 24 15:45:32 -236.575172 1.064238 BFGS: 25 15:45:32 -236.729158 1.043420 BFGS: 26 15:45:33 -236.882049 1.022623 BFGS: 27 15:45:33 -237.033783 1.001839 BFGS: 28 15:45:33 -237.184294 0.981063 BFGS: 29 15:45:33 -237.333509 0.960288 BFGS: 30 15:45:34 -237.481350 0.939508 BFGS: 31 15:45:34 -237.627734 0.918718 BFGS: 32 15:45:34 -237.772576 0.897912 BFGS: 33 15:45:34 -237.915787 0.877086 BFGS: 34 15:45:35 -238.057275 0.856234 BFGS: 35 15:45:36 -238.196949 0.835352 BFGS: 36 15:45:36 -238.334713 0.814435 BFGS: 37 15:45:37 -238.470474 0.793479 BFGS: 38 15:45:38 -238.604135 0.772480 BFGS: 39 15:45:38 -238.735600 0.751434 BFGS: 40 15:45:38 -238.864775 0.730336 BFGS: 41 15:45:38 -238.991563 0.709183 BFGS: 42 15:45:38 -239.115870 0.687971 BFGS: 43 15:45:39 -239.237601 0.666698 BFGS: 44 15:45:39 -239.356662 0.645359 BFGS: 45 15:45:39 -239.472963 0.623951 BFGS: 46 15:45:40 -239.586410 0.602471 BFGS: 47 15:45:40 -239.696913 0.580916 BFGS: 48 15:45:40 -239.804384 0.559283 BFGS: 49 15:45:41 -239.908734 0.537569 BFGS: 50 15:45:41 -240.009877 0.515772 BFGS: 51 15:45:41 -240.107726 0.493888 BFGS: 52 15:45:42 -240.202198 0.471916 BFGS: 53 15:45:42 -240.293209 0.449853 BFGS: 54 15:45:42 -240.380677 0.427696 BFGS: 55 15:45:42 -240.464521 0.405444 BFGS: 56 15:45:43 -240.544660 0.383093 BFGS: 57 15:45:43 -240.621014 0.360643 BFGS: 58 15:45:44 -240.693506 0.338090 BFGS: 59 15:45:44 -240.762055 0.315433 BFGS: 60 15:45:44 -240.826584 0.292670 BFGS: 61 15:45:45 -240.887015 0.270124 BFGS: 62 15:45:45 -240.943270 0.247716 BFGS: 63 15:45:45 -240.995269 0.225229 BFGS: 64 15:45:46 -241.042933 0.202663 BFGS: 65 15:45:47 -241.086180 0.180018 BFGS: 66 15:45:48 -241.124928 0.157295 BFGS: 67 15:45:48 -241.159091 0.134496 BFGS: 68 15:45:49 -241.188578 0.116493 BFGS: 69 15:45:49 -241.213294 0.099049 BFGS: 70 15:45:50 -241.233134 0.081022 BFGS: 71 15:45:51 -241.247982 0.062298 BFGS: 72 15:45:51 -241.257699 0.042669 BFGS: 73 15:45:52 -241.262099 0.021636 BFGS: 74 15:45:52 -241.262495 0.018615 BFGS: 75 15:45:52 -241.262819 0.019826 BFGS: 76 15:45:52 -241.263435 0.017430 BFGS: 77 15:45:53 -241.263722 0.011963 BFGS: 78 15:45:53 -241.263790 0.008179 BFGS: 79 15:45:53 -241.263797 0.007478 BFGS: 80 15:45:53 -241.263800 0.007311 BFGS: 81 15:45:54 -241.263808 0.007128 BFGS: 82 15:45:54 -241.263818 0.007087 BFGS: 83 15:45:54 -241.263831 0.007228 BFGS: 84 15:45:55 -241.263843 0.007443 BFGS: 85 15:45:56 -241.263857 0.007572 BFGS: 86 15:45:56 -241.263875 0.007429 BFGS: 87 15:45:56 -241.263903 0.006738 BFGS: 88 15:45:57 -241.263939 0.006893 BFGS: 89 15:45:57 -241.263978 0.006786 BFGS: 90 15:45:58 -241.264012 0.004994 BFGS: 91 15:45:58 -241.264033 0.003066 BFGS: 92 15:45:59 -241.264041 0.001550 BFGS: 93 15:45:59 -241.264043 0.000846 BFGS: 94 15:46:00 -241.264044 0.000522 BFGS: 95 15:46:00 -241.264044 0.000327 BFGS: 96 15:46:00 -241.264044 0.000155 BFGS: 97 15:46:00 -241.264044 0.000121 BFGS: 98 15:46:01 -241.264044 0.000086 BFGS: 99 15:46:02 -241.264044 0.000055 BFGS: 100 15:46:02 -241.264044 0.000036 BFGS: 101 15:46:02 -241.264044 0.000021 BFGS: 102 15:46:02 -241.264044 0.000011 BFGS: 103 15:46:03 -241.264044 0.000004 BFGS: 104 15:46:04 -241.264044 0.000002 BFGS: 105 15:46:04 -241.264044 0.000001 BFGS: 106 15:46:04 -241.264044 0.000000 BFGS: 107 15:46:04 -241.264044 0.000000 BFGS: 108 15:46:04 -241.264044 0.000000 BFGS: 109 15:46:05 -241.264044 0.000000 BFGS: 110 15:46:05 -241.264044 0.000000 BFGS: 111 15:46:05 -241.264044 0.000000 BFGS: 112 15:46:05 -241.264044 0.000000 BFGS: 113 15:46:05 -241.264044 0.000000 BFGS: 114 15:46:05 -241.264044 0.000000 BFGS: 115 15:46:05 -241.264044 0.000000 BFGS: 116 15:46:06 -241.264044 0.000000 BFGS: 117 15:46:06 -241.264044 0.000000 BFGS: 118 15:46:06 -241.264044 0.000000 BFGS: 119 15:46:07 -241.264044 0.000000 BFGS: 120 15:46:07 -241.264044 0.000000 BFGS: 121 15:46:07 -241.264044 0.000000 BFGS: 122 15:46:08 -241.264044 0.000000 BFGS: 123 15:46:08 -241.264044 0.000000 BFGS: 124 15:46:08 -241.264044 0.000000 BFGS: 125 15:46:08 -241.264044 0.000000 BFGS: 126 15:46:08 -241.264044 0.000000 BFGS: 127 15:46:09 -241.264044 0.000000 BFGS: 128 15:46:09 -241.264044 0.000000 BFGS: 129 15:46:09 -241.264044 0.000000 BFGS: 130 15:46:09 -241.264044 0.000000 Minimization converged after 130 steps. Maximum force component: 8.406359823045645e-09 eV/Angstrom Maximum stress component: 1.5152688693992703e-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 = [[1.04502775e-34 1.02458635e-35 3.17722939e-01] [3.28427743e-35 8.73478768e-35 8.17722939e-01] [0.00000000e+00 0.00000000e+00 6.82277061e-01] [0.00000000e+00 0.00000000e+00 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([[9.858567494531997, 6.934602310514888e-18, 6.144968593076614e-39], [-4.929283747265998, 8.537769895188159, 9.471718722132701e-38], [1.1658136835089057e-37, 1.561839325957691e-37, 16.148519017447917]]) forces = [[-3.24043270e-31 -5.61259407e-31 5.02073966e-09] [-3.24043270e-31 -1.12251881e-30 5.02073966e-09] [ 3.24043270e-31 1.12251881e-30 -5.02073966e-09] [-3.28551833e-47 5.61259407e-31 -5.02073966e-09] [ 6.48086540e-31 -1.12251881e-30 1.37558955e-10] [-1.13415144e-30 1.96440793e-30 1.37558955e-10] [-3.72649760e-30 8.41889111e-31 -1.37558955e-10] [ 4.21256251e-30 -5.61259407e-31 -1.37558955e-10] [-5.67678477e-25 3.94930287e-09 -2.65394486e-31] [-3.42019661e-09 -1.97465144e-09 2.65394486e-31] [ 3.42019661e-09 -1.97465144e-09 -2.04853563e-47] [ 5.67678477e-25 -3.94930287e-09 -4.52344154e-47] [ 3.42019661e-09 1.97465144e-09 2.47490591e-47] [-3.42019661e-09 1.97465144e-09 2.04853563e-47] [ 2.22151966e-24 -7.63050528e-09 -2.65394486e-31] [ 6.60821141e-09 3.81525264e-09 5.30788972e-31] [-6.60821141e-09 3.81525264e-09 2.65394486e-31] [-8.84663055e-25 7.63050528e-09 -5.30788972e-31] [-6.60821141e-09 -3.81525264e-09 -4.78180156e-47] [ 6.60821141e-09 -3.81525264e-09 -5.30788972e-31] [-8.48610841e-26 -8.40635982e-09 6.23937812e-09] [ 7.28012116e-09 4.20317991e-09 6.23937812e-09] [-7.28012116e-09 4.20317991e-09 6.23937812e-09] [-9.34490903e-25 8.40635982e-09 6.23937812e-09] [-7.28012116e-09 -4.20317991e-09 6.23937812e-09] [ 7.28012116e-09 -4.20317991e-09 6.23937812e-09] [-7.28012116e-09 -4.20317991e-09 -6.23937812e-09] [ 9.12041697e-25 8.40635982e-09 -6.23937812e-09] [ 7.28012116e-09 -4.20317991e-09 -6.23937812e-09] [ 7.28012116e-09 4.20317991e-09 -6.23937812e-09] [ 7.42319528e-25 -8.40635982e-09 -6.23937812e-09] [-7.28012116e-09 4.20317991e-09 -6.23937812e-09] [ 1.20503692e-25 -4.44761124e-09 8.12388414e-09] [ 3.85174432e-09 2.22380562e-09 8.12388414e-09] [-3.85174432e-09 2.22380562e-09 8.12388414e-09] [-5.34093998e-25 4.44761124e-09 8.12388414e-09] [-3.85174432e-09 -2.22380562e-09 8.12388414e-09] [ 3.85174432e-09 -2.22380562e-09 8.12388414e-09] [-3.85174432e-09 -2.22380562e-09 -8.12388414e-09] [-1.20503692e-25 4.44761124e-09 -8.12388414e-09] [ 3.85174432e-09 -2.22380562e-09 -8.12388414e-09] [ 3.85174432e-09 2.22380562e-09 -8.12388414e-09] [ 1.20503692e-25 -4.44761124e-09 -8.12388414e-09] [-3.85174432e-09 2.22380562e-09 -8.12388414e-09] [ 8.34045919e-10 2.09074630e-09 1.76656304e-09] [-2.22766237e-09 -3.23068198e-10 1.76656304e-09] [ 1.39361645e-09 -1.76767811e-09 1.76656304e-09] [-8.34045919e-10 -2.09074630e-09 1.76656304e-09] [ 2.22766237e-09 3.23068198e-10 1.76656304e-09] [-1.39361645e-09 1.76767811e-09 1.76656304e-09] [ 1.39361645e-09 1.76767811e-09 -1.76656304e-09] [ 8.34045919e-10 -2.09074630e-09 -1.76656304e-09] [-2.22766237e-09 3.23068198e-10 -1.76656304e-09] [-1.39361645e-09 -1.76767811e-09 -1.76656304e-09] [-8.34045919e-10 2.09074630e-09 -1.76656304e-09] [ 2.22766237e-09 -3.23068198e-10 -1.76656304e-09] [-8.34045919e-10 -2.09074630e-09 -1.76656304e-09] [ 2.22766237e-09 3.23068198e-10 -1.76656304e-09] [-1.39361645e-09 1.76767811e-09 -1.76656304e-09] [ 8.34045919e-10 2.09074630e-09 -1.76656304e-09] [-2.22766237e-09 -3.23068198e-10 -1.76656304e-09] [ 1.39361645e-09 -1.76767811e-09 -1.76656304e-09] [-1.39361645e-09 -1.76767811e-09 1.76656304e-09] [-8.34045919e-10 2.09074630e-09 1.76656304e-09] [ 2.22766237e-09 -3.23068198e-10 1.76656304e-09] [ 1.39361645e-09 1.76767811e-09 1.76656304e-09] [ 8.34045919e-10 -2.09074630e-09 1.76656304e-09] [-2.22766237e-09 3.23068198e-10 1.76656304e-09]] stress = [-1.51526887e-11 -1.51526887e-11 -1.25704356e-11 -1.19654936e-34 2.05677995e-34 -1.43979294e-27] energy per atom = -3.5480006449358683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0