element(s): ['Li', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6043', '0.45782278', '0.12239097', '0.154279', '0.96342916'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.12239097 0.154279 0.96342916] [0.45782278 0.45782278 0.45782278]] spacegroup = 220 cell = [[10.6043, 0, 0], [0, 10.6043, 0], [0, 0, 10.6043]] ========================================= Step Time Energy fmax BFGS: 0 12:44:35 -548.460338 10.3184 BFGS: 1 12:44:35 -550.162915 10.3317 BFGS: 2 12:44:35 -551.855304 10.3431 BFGS: 3 12:44:35 -553.540879 10.3546 BFGS: 4 12:44:35 -555.221743 10.3635 BFGS: 5 12:44:35 -556.897980 10.3715 BFGS: 6 12:44:35 -558.569830 10.3785 BFGS: 7 12:44:36 -560.237340 10.3847 BFGS: 8 12:44:36 -561.900567 10.3914 BFGS: 9 12:44:36 -563.559830 10.3960 BFGS: 10 12:44:36 -565.214443 10.4000 BFGS: 11 12:44:36 -566.865174 10.4099 BFGS: 12 12:44:36 -568.511108 10.4127 BFGS: 13 12:44:36 -570.152165 10.4150 BFGS: 14 12:44:37 -571.788280 10.4181 BFGS: 15 12:44:37 -573.419612 10.4195 BFGS: 16 12:44:38 -575.045952 10.4219 BFGS: 17 12:44:38 -576.667593 10.4240 BFGS: 18 12:44:38 -578.284145 10.4258 BFGS: 19 12:44:39 -579.896123 10.4261 BFGS: 20 12:44:39 -581.503470 10.4285 BFGS: 21 12:44:39 -583.106156 10.4298 BFGS: 22 12:44:39 -584.704676 10.4310 BFGS: 23 12:44:40 -586.299321 10.4321 BFGS: 24 12:44:40 -587.890096 10.4331 BFGS: 25 12:44:40 -589.477137 10.4327 BFGS: 26 12:44:41 -591.060851 10.4346 BFGS: 27 12:44:41 -592.641686 10.4341 BFGS: 28 12:44:41 -594.219531 10.4335 BFGS: 29 12:44:41 -595.794590 10.4328 BFGS: 30 12:44:42 -597.367059 10.4320 BFGS: 31 12:44:42 -598.937127 10.4311 BFGS: 32 12:44:42 -600.504969 10.4301 BFGS: 33 12:44:42 -602.070984 10.4312 BFGS: 34 12:44:43 -603.635178 10.4299 BFGS: 35 12:44:43 -605.197844 10.4306 BFGS: 36 12:44:43 -606.759045 10.4289 BFGS: 37 12:44:44 -608.318726 10.4269 BFGS: 38 12:44:44 -609.876978 10.4247 BFGS: 39 12:44:44 -611.433894 10.4236 BFGS: 40 12:44:44 -612.989716 10.4208 BFGS: 41 12:44:45 -614.544316 10.4177 BFGS: 42 12:44:45 -616.097899 10.4157 BFGS: 43 12:44:45 -617.650312 10.4120 BFGS: 44 12:44:46 -619.201827 10.4093 BFGS: 45 12:44:46 -620.752270 10.4049 BFGS: 46 12:44:46 -622.301685 10.4001 BFGS: 47 12:44:46 -623.850088 10.3950 BFGS: 48 12:44:47 -625.397487 10.3895 BFGS: 49 12:44:47 -626.943887 10.3836 BFGS: 50 12:44:47 -628.489290 10.3773 BFGS: 51 12:44:47 -630.033693 10.3705 BFGS: 52 12:44:47 -631.577091 10.3634 BFGS: 53 12:44:48 -633.119657 10.3571 BFGS: 54 12:44:48 -634.661118 10.3490 BFGS: 55 12:44:48 -636.201556 10.3405 BFGS: 56 12:44:49 -637.740953 10.3315 BFGS: 57 12:44:49 -639.279286 10.3220 BFGS: 58 12:44:49 -640.816535 10.3121 BFGS: 59 12:44:50 -642.352673 10.3016 BFGS: 60 12:44:50 -643.887676 10.2907 BFGS: 61 12:44:51 -645.421910 10.2829 BFGS: 62 12:44:51 -646.955364 10.2751 BFGS: 63 12:44:51 -648.487899 10.2627 BFGS: 64 12:44:52 -650.019171 10.2497 BFGS: 65 12:44:52 -651.549147 10.2362 BFGS: 66 12:44:52 -653.077936 10.2244 BFGS: 67 12:44:53 -654.605518 10.2098 BFGS: 68 12:44:53 -656.131719 10.1947 BFGS: 69 12:44:53 -657.656690 10.1803 BFGS: 70 12:44:54 -659.180276 10.1647 BFGS: 71 12:44:54 -660.702403 10.1478 BFGS: 72 12:44:54 -662.223004 10.1304 BFGS: 73 12:44:54 -663.742042 10.1124 BFGS: 74 12:44:55 -665.259828 10.0965 BFGS: 75 12:44:55 -666.776034 10.0773 BFGS: 76 12:44:55 -668.290554 10.0575 BFGS: 77 12:44:56 -669.803347 10.0371 BFGS: 78 12:44:56 -671.314716 10.0198 BFGS: 79 12:44:56 -672.824552 9.9982 BFGS: 80 12:44:57 -674.332638 9.9767 BFGS: 81 12:44:57 -675.838817 9.9538 BFGS: 82 12:44:57 -677.343073 9.9304 BFGS: 83 12:44:57 -678.845361 9.9063 BFGS: 84 12:44:57 -680.345637 9.8816 BFGS: 85 12:44:57 -681.843852 9.8563 BFGS: 86 12:44:57 -683.339960 9.8303 BFGS: 87 12:44:57 -684.833911 9.8036 BFGS: 88 12:44:57 -686.325970 9.7787 BFGS: 89 12:44:57 -687.816240 9.7556 BFGS: 90 12:44:57 -689.304500 9.7270 BFGS: 91 12:44:58 -690.790397 9.6977 BFGS: 92 12:44:58 -692.273876 9.6678 BFGS: 93 12:44:58 -693.754879 9.6371 BFGS: 94 12:44:58 -695.233345 9.6058 BFGS: 95 12:44:58 -696.709213 9.5738 BFGS: 96 12:44:58 -698.182419 9.5411 BFGS: 97 12:44:58 -699.652934 9.5090 BFGS: 98 12:44:58 -701.120847 9.4749 BFGS: 99 12:44:58 -702.586203 9.4425 BFGS: 100 12:44:58 -704.048939 9.4083 BFGS: 101 12:44:59 -705.508691 9.3720 BFGS: 102 12:44:59 -706.965496 9.3373 BFGS: 103 12:44:59 -708.419267 9.2995 BFGS: 104 12:44:59 -709.869779 9.2609 BFGS: 105 12:44:59 -711.316945 9.2216 BFGS: 106 12:44:59 -712.760801 9.1828 BFGS: 107 12:45:00 -714.201198 9.1419 BFGS: 108 12:45:00 -715.637990 9.1002 BFGS: 109 12:45:00 -717.071072 9.0576 BFGS: 110 12:45:00 -718.500341 9.0143 BFGS: 111 12:45:01 -719.925690 8.9701 BFGS: 112 12:45:01 -721.347010 8.9250 BFGS: 113 12:45:01 -722.764478 8.8830 BFGS: 114 12:45:02 -724.178001 8.8362 BFGS: 115 12:45:02 -725.587161 8.7886 BFGS: 116 12:45:02 -726.991872 8.7415 BFGS: 117 12:45:02 -728.392171 8.6921 BFGS: 118 12:45:03 -729.787846 8.6432 BFGS: 119 12:45:03 -731.179060 8.5948 BFGS: 120 12:45:03 -732.565609 8.5465 BFGS: 121 12:45:04 -733.947145 8.4948 BFGS: 122 12:45:04 -735.323460 8.4406 BFGS: 123 12:45:04 -736.694366 8.3855 BFGS: 124 12:45:05 -738.059721 8.3295 BFGS: 125 12:45:05 -739.419377 8.2723 BFGS: 126 12:45:05 -740.773333 8.2156 BFGS: 127 12:45:06 -742.121285 8.1564 BFGS: 128 12:45:06 -743.463046 8.0962 BFGS: 129 12:45:07 -744.798462 8.0349 BFGS: 130 12:45:07 -746.127374 7.9725 BFGS: 131 12:45:07 -747.449614 7.9090 BFGS: 132 12:45:08 -748.765010 7.8443 BFGS: 133 12:45:08 -750.073385 7.7786 BFGS: 134 12:45:08 -751.374559 7.7116 BFGS: 135 12:45:08 -752.668506 7.6450 BFGS: 136 12:45:08 -753.954927 7.5757 BFGS: 137 12:45:08 -755.233604 7.5052 BFGS: 138 12:45:09 -756.504328 7.4335 BFGS: 139 12:45:09 -757.766891 7.3605 BFGS: 140 12:45:09 -759.021083 7.2862 BFGS: 141 12:45:09 -760.267110 7.2132 BFGS: 142 12:45:09 -761.504359 7.1364 BFGS: 143 12:45:09 -762.732605 7.0596 BFGS: 144 12:45:09 -763.952320 6.9840 BFGS: 145 12:45:09 -765.162863 6.9053 BFGS: 146 12:45:09 -766.363830 6.8230 BFGS: 147 12:45:09 -767.554867 6.7394 BFGS: 148 12:45:09 -768.735719 6.6542 BFGS: 149 12:45:10 -769.906128 6.5676 BFGS: 150 12:45:10 -771.065831 6.4795 BFGS: 151 12:45:10 -772.214561 6.3899 BFGS: 152 12:45:10 -773.352044 6.2987 BFGS: 153 12:45:11 -774.478492 6.2118 BFGS: 154 12:45:11 -775.593295 6.1175 BFGS: 155 12:45:11 -776.696002 6.0216 BFGS: 156 12:45:11 -777.786312 5.9240 BFGS: 157 12:45:12 -778.863964 5.8261 BFGS: 158 12:45:12 -779.928724 5.7251 BFGS: 159 12:45:12 -780.980107 5.6224 BFGS: 160 12:45:13 -782.017799 5.5179 BFGS: 161 12:45:13 -783.041470 5.4117 BFGS: 162 12:45:13 -784.050775 5.3035 BFGS: 163 12:45:14 -785.045660 5.1965 BFGS: 164 12:45:14 -786.025409 5.0846 BFGS: 165 12:45:14 -786.989784 4.9734 BFGS: 166 12:45:14 -787.938702 4.8577 BFGS: 167 12:45:15 -788.871395 4.7399 BFGS: 168 12:45:15 -789.787444 4.6202 BFGS: 169 12:45:15 -790.686647 4.5027 BFGS: 170 12:45:16 -791.568618 4.3788 BFGS: 171 12:45:16 -792.432680 4.2527 BFGS: 172 12:45:16 -793.278394 4.1245 BFGS: 173 12:45:16 -794.105330 3.9955 BFGS: 174 12:45:17 -794.913267 3.8643 BFGS: 175 12:45:17 -795.701657 3.7343 BFGS: 176 12:45:17 -796.470622 3.5999 BFGS: 177 12:45:17 -797.218849 3.4603 BFGS: 178 12:45:18 -797.945858 3.3181 BFGS: 179 12:45:18 -798.651181 3.1750 BFGS: 180 12:45:18 -799.334182 3.0279 BFGS: 181 12:45:18 -799.994263 2.8782 BFGS: 182 12:45:18 -800.630843 2.7259 BFGS: 183 12:45:18 -801.243725 2.5736 BFGS: 184 12:45:19 -801.831854 2.4160 BFGS: 185 12:45:19 -802.394631 2.2980 BFGS: 186 12:45:19 -802.931844 2.2409 BFGS: 187 12:45:20 -803.442709 2.1814 BFGS: 188 12:45:20 -803.926213 2.1178 BFGS: 189 12:45:20 -804.381766 2.0504 BFGS: 190 12:45:20 -804.808396 1.9796 BFGS: 191 12:45:21 -805.205370 1.9050 BFGS: 192 12:45:21 -805.572143 1.8260 BFGS: 193 12:45:21 -805.907741 1.7425 BFGS: 194 12:45:21 -806.211439 1.6539 BFGS: 195 12:45:22 -806.482202 1.5604 BFGS: 196 12:45:22 -806.719371 1.4607 BFGS: 197 12:45:22 -806.921896 1.3518 BFGS: 198 12:45:22 -807.088967 1.2355 BFGS: 199 12:45:22 -807.219542 1.1083 BFGS: 200 12:45:23 -807.313583 0.9637 BFGS: 201 12:45:23 -807.373601 0.7909 BFGS: 202 12:45:23 -807.405989 0.7778 BFGS: 203 12:45:23 -807.479779 0.8245 BFGS: 204 12:45:23 -807.601538 0.7181 BFGS: 205 12:45:24 -807.702801 0.4689 BFGS: 206 12:45:24 -807.754559 0.2349 BFGS: 207 12:45:24 -807.774237 0.0304 BFGS: 208 12:45:24 -807.774751 0.0114 BFGS: 209 12:45:25 -807.774808 0.0061 BFGS: 210 12:45:25 -807.774814 0.0040 BFGS: 211 12:45:25 -807.774819 0.0010 BFGS: 212 12:45:25 -807.774820 0.0003 BFGS: 213 12:45:25 -807.774820 0.0000 BFGS: 214 12:45:25 -807.774820 0.0000 BFGS: 215 12:45:26 -807.774820 0.0000 Minimization converged after 215 steps. Maximum force component: 3.894231908444967e-09 eV/Angstrom Maximum stress component: 6.890469902189187e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.375 0. 0.25 ] [0.125 0. 0.75 ] [0.625 0.5 0.25 ] [0.875 0.5 0.75 ] [0.25 0.375 1. ] [0.75 0.125 1. ] [0.25 0.625 0.5 ] [0.75 0.875 0.5 ] [1. 0.25 0.375 ] [1. 0.75 0.125 ] [0.5 0.25 0.625 ] [0.5 0.75 0.875 ] [0.11112897 0.16210169 0.96040517] [0.38887103 0.83789831 0.46040517] [0.88887103 0.66210169 0.53959483] [0.61112897 0.33789831 0.03959483] [0.96040517 0.11112897 0.16210169] [0.46040517 0.38887103 0.83789831] [0.53959483 0.88887103 0.66210169] [0.03959483 0.61112897 0.33789831] [0.16210169 0.96040517 0.11112897] [0.83789831 0.46040517 0.38887103] [0.66210169 0.53959483 0.88887103] [0.33789831 0.03959483 0.61112897] [0.41210169 0.36112897 0.21040517] [0.08789831 0.63887103 0.71040517] [0.91210169 0.13887103 0.78959483] [0.58789831 0.86112897 0.28959483] [0.36112897 0.21040517 0.41210169] [0.63887103 0.71040517 0.08789831] [0.13887103 0.78959483 0.91210169] [0.86112897 0.28959483 0.58789831] [0.21040517 0.41210169 0.36112897] [0.71040517 0.08789831 0.63887103] [0.78959483 0.91210169 0.13887103] [0.28959483 0.58789831 0.86112897] [0.61112897 0.66210169 0.46040517] [0.88887103 0.33789831 0.96040517] [0.38887103 0.16210169 0.03959483] [0.11112897 0.83789831 0.53959483] [0.46040517 0.61112897 0.66210169] [0.96040517 0.88887103 0.33789831] [0.03959483 0.38887103 0.16210169] [0.53959483 0.11112897 0.83789831] [0.66210169 0.46040517 0.61112897] [0.33789831 0.96040517 0.88887103] [0.16210169 0.03959483 0.38887103] [0.83789831 0.53959483 0.11112897] [0.91210169 0.86112897 0.71040517] [0.58789831 0.13887103 0.21040517] [0.41210169 0.63887103 0.28959483] [0.08789831 0.36112897 0.78959483] [0.86112897 0.71040517 0.91210169] [0.13887103 0.21040517 0.58789831] [0.63887103 0.28959483 0.41210169] [0.36112897 0.78959483 0.08789831] [0.71040517 0.91210169 0.86112897] [0.21040517 0.58789831 0.13887103] [0.28959483 0.41210169 0.63887103] [0.78959483 0.08789831 0.36112897] [0.45334563 0.45334563 0.45334563] [0.04665437 0.54665437 0.95334563] [0.54665437 0.95334563 0.04665437] [0.95334563 0.04665437 0.54665437] [0.70334563 0.70334563 0.70334563] [0.79665437 0.29665437 0.20334563] [0.20334563 0.79665437 0.29665437] [0.29665437 0.20334563 0.79665437] [0.95334563 0.95334563 0.95334563] [0.54665437 0.04665437 0.45334563] [0.04665437 0.45334563 0.54665437] [0.45334563 0.54665437 0.04665437] [0.20334563 0.20334563 0.20334563] [0.29665437 0.79665437 0.70334563] [0.70334563 0.29665437 0.79665437] [0.79665437 0.70334563 0.29665437]] cellpar = Cell([[9.220697901803359, -2.57154228064422e-32, -1.8464120094349894e-32], [1.8762971815590473e-33, 9.220697901803359, -2.990843727287059e-18], [1.864342784694347e-32, -2.990843727287268e-18, 9.220697901803359]]) forces = [[-1.57600042e-29 6.06154008e-31 -6.44038633e-30] [-1.69723122e-29 -3.63692405e-30 -4.84923206e-30] [-9.69846412e-30 1.21230802e-30 6.97077109e-30] [-1.45476962e-29 1.57290646e-48 -4.84923206e-30] [-4.84923206e-30 -2.90953924e-29 9.43743876e-48] [-4.61245315e-30 -9.69846412e-30 -6.06154008e-30] [ 5.41145355e-63 1.45476962e-29 1.21230802e-30] [ 1.06076951e-29 -9.69846412e-30 -6.06154008e-30] [-6.96197580e-62 -4.84923206e-30 -3.39446244e-29] [-3.63692405e-30 -5.45538607e-30 -1.45476962e-29] [ 1.21230802e-30 6.06154008e-30 1.45476962e-29] [-1.21230802e-30 6.06154008e-30 -3.63692405e-30] [ 2.21375220e-09 -3.37885583e-10 -3.89423191e-09] [-2.21375220e-09 3.37885583e-10 -3.89423191e-09] [-2.21375220e-09 -3.37885583e-10 3.89423191e-09] [ 2.21375220e-09 3.37885583e-10 3.89423191e-09] [-3.89423191e-09 2.21375220e-09 -3.37885583e-10] [-3.89423191e-09 -2.21375220e-09 3.37885583e-10] [ 3.89423191e-09 -2.21375220e-09 -3.37885583e-10] [ 3.89423191e-09 2.21375220e-09 3.37885583e-10] [-3.37885583e-10 -3.89423191e-09 2.21375220e-09] [ 3.37885583e-10 -3.89423191e-09 -2.21375220e-09] [-3.37885583e-10 3.89423191e-09 -2.21375220e-09] [ 3.37885583e-10 3.89423191e-09 2.21375220e-09] [-3.37885583e-10 2.21375220e-09 -3.89423191e-09] [ 3.37885583e-10 -2.21375220e-09 -3.89423191e-09] [-3.37885583e-10 -2.21375220e-09 3.89423191e-09] [ 3.37885583e-10 2.21375220e-09 3.89423191e-09] [ 2.21375220e-09 -3.89423191e-09 -3.37885583e-10] [-2.21375220e-09 -3.89423191e-09 3.37885583e-10] [-2.21375220e-09 3.89423191e-09 -3.37885583e-10] [ 2.21375220e-09 3.89423191e-09 3.37885583e-10] [-3.89423191e-09 -3.37885583e-10 2.21375220e-09] [-3.89423191e-09 3.37885583e-10 -2.21375220e-09] [ 3.89423191e-09 -3.37885583e-10 -2.21375220e-09] [ 3.89423191e-09 3.37885583e-10 2.21375220e-09] [ 2.21375220e-09 -3.37885583e-10 -3.89423191e-09] [-2.21375220e-09 3.37885583e-10 -3.89423191e-09] [-2.21375220e-09 -3.37885583e-10 3.89423191e-09] [ 2.21375220e-09 3.37885583e-10 3.89423191e-09] [-3.89423191e-09 2.21375220e-09 -3.37885583e-10] [-3.89423191e-09 -2.21375220e-09 3.37885583e-10] [ 3.89423191e-09 -2.21375220e-09 -3.37885583e-10] [ 3.89423191e-09 2.21375220e-09 3.37885583e-10] [-3.37885583e-10 -3.89423191e-09 2.21375220e-09] [ 3.37885583e-10 -3.89423191e-09 -2.21375220e-09] [-3.37885583e-10 3.89423191e-09 -2.21375220e-09] [ 3.37885583e-10 3.89423191e-09 2.21375220e-09] [-3.37885583e-10 2.21375220e-09 -3.89423191e-09] [ 3.37885583e-10 -2.21375220e-09 -3.89423191e-09] [-3.37885583e-10 -2.21375220e-09 3.89423191e-09] [ 3.37885583e-10 2.21375220e-09 3.89423191e-09] [ 2.21375220e-09 -3.89423191e-09 -3.37885583e-10] [-2.21375220e-09 -3.89423191e-09 3.37885583e-10] [-2.21375220e-09 3.89423191e-09 -3.37885583e-10] [ 2.21375220e-09 3.89423191e-09 3.37885583e-10] [-3.89423191e-09 -3.37885583e-10 2.21375220e-09] [-3.89423191e-09 3.37885583e-10 -2.21375220e-09] [ 3.89423191e-09 -3.37885583e-10 -2.21375220e-09] [ 3.89423191e-09 3.37885583e-10 2.21375220e-09] [-2.97389764e-10 -2.97389764e-10 -2.97389764e-10] [ 2.97389764e-10 2.97389764e-10 -2.97389764e-10] [ 2.97389764e-10 -2.97389764e-10 2.97389764e-10] [-2.97389764e-10 2.97389764e-10 2.97389764e-10] [-2.97389764e-10 -2.97389764e-10 -2.97389764e-10] [ 2.97389764e-10 2.97389764e-10 -2.97389764e-10] [-2.97389764e-10 2.97389764e-10 2.97389764e-10] [ 2.97389764e-10 -2.97389764e-10 2.97389764e-10] [-2.97389764e-10 -2.97389764e-10 -2.97389764e-10] [ 2.97389764e-10 2.97389764e-10 -2.97389764e-10] [ 2.97389764e-10 -2.97389764e-10 2.97389764e-10] [-2.97389764e-10 2.97389764e-10 2.97389764e-10] [-2.97389764e-10 -2.97389764e-10 -2.97389764e-10] [ 2.97389764e-10 2.97389764e-10 -2.97389764e-10] [-2.97389764e-10 2.97389764e-10 2.97389764e-10] [ 2.97389764e-10 -2.97389764e-10 2.97389764e-10]] stress = [-6.89046990e-10 -6.89046990e-10 -6.89046990e-10 1.94077636e-28 -6.18559651e-33 7.29727209e-52] energy per atom = -10.628616047944258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0