element(s): ['Li', 'Si'] AFLOW prototype label: A7B3_hP60_153_2a6c_3c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5848', '2.3700295', '0.77786139', '0.10982688', '0.44448016', '0.88666115', '0.46815691', '0.44350373', '0.86686631', '0.62200473', '0.4445024', '0.21928227', '0.15024028', '0.44486045', '0.19830003', '0.29313529', '0.11166159', '0.88595371', '0.81718562', '0.11227682', '0.86453177', '0.96018553', '0.4493283', '0.90661889', '0.76744362', '0.44374166', '0.23094428', '0.4346806', '0.10642953', '0.90191251', '0.10121132'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.22213861 0.77786139 0.66666667] [0.89017312 0.10982688 0.66666667] [0.55781901 0.44448016 0.80149024] [0.57663742 0.44350373 0.95533806] [0.22522013 0.4445024 0.48357361] [0.24656042 0.44486045 0.62646862] [0.22570788 0.11166159 0.15051895] [0.24774505 0.11227682 0.29351886] [0.54270941 0.4493283 0.10077695] [0.21279738 0.44374166 0.76801393] [0.20451702 0.10642953 0.43454465]] spacegroup = 153 cell = [[7.5848, 0, 0], [-3.7924, 6.5686294826242, 0], [0, 0, 17.9762]] ========================================= Step Time Energy fmax BFGS: 0 11:23:12 -486.639741 11.458846 BFGS: 1 11:23:12 -488.694639 11.480770 BFGS: 2 11:23:12 -490.623144 11.501527 BFGS: 3 11:23:12 -492.476447 11.521039 BFGS: 4 11:23:12 -494.284014 11.540876 BFGS: 5 11:23:12 -496.063074 11.560178 BFGS: 6 11:23:12 -497.823746 11.578554 BFGS: 7 11:23:12 -499.572137 11.597616 BFGS: 8 11:23:12 -501.312162 11.614184 BFGS: 9 11:23:12 -503.045834 11.629494 BFGS: 10 11:23:12 -504.774873 11.643995 BFGS: 11 11:23:12 -506.500086 11.657655 BFGS: 12 11:23:12 -508.221996 11.671001 BFGS: 13 11:23:13 -509.940448 11.682162 BFGS: 14 11:23:13 -511.655924 11.692950 BFGS: 15 11:23:13 -513.368249 11.702324 BFGS: 16 11:23:13 -515.077379 11.711343 BFGS: 17 11:23:13 -516.783480 11.719204 BFGS: 18 11:23:13 -518.486009 11.727025 BFGS: 19 11:23:14 -520.184669 11.734039 BFGS: 20 11:23:14 -521.879441 11.741148 BFGS: 21 11:23:14 -523.569879 11.745448 BFGS: 22 11:23:14 -525.255816 11.750021 BFGS: 23 11:23:14 -526.936945 11.753212 BFGS: 24 11:23:14 -528.613040 11.756261 BFGS: 25 11:23:15 -530.284125 11.758583 BFGS: 26 11:23:15 -531.950037 11.759985 BFGS: 27 11:23:15 -533.610695 11.761253 BFGS: 28 11:23:15 -535.266206 11.762304 BFGS: 29 11:23:15 -536.916770 11.763971 BFGS: 30 11:23:15 -538.562717 11.764588 BFGS: 31 11:23:15 -540.203828 11.765013 BFGS: 32 11:23:15 -541.840317 11.765139 BFGS: 33 11:23:15 -543.472278 11.765462 BFGS: 34 11:23:15 -545.099932 11.765674 BFGS: 35 11:23:16 -546.723482 11.765773 BFGS: 36 11:23:16 -548.343137 11.765437 BFGS: 37 11:23:16 -549.959176 11.765763 BFGS: 38 11:23:16 -551.571872 11.765297 BFGS: 39 11:23:16 -553.181402 11.764767 BFGS: 40 11:23:16 -554.787906 11.763866 BFGS: 41 11:23:16 -556.391480 11.763142 BFGS: 42 11:23:16 -557.992167 11.761635 BFGS: 43 11:23:16 -559.590170 11.760353 BFGS: 44 11:23:16 -561.185645 11.758318 BFGS: 45 11:23:16 -562.778450 11.755575 BFGS: 46 11:23:16 -564.368653 11.752206 BFGS: 47 11:23:16 -565.956236 11.748455 BFGS: 48 11:23:16 -567.541206 11.744085 BFGS: 49 11:23:17 -569.123555 11.739091 BFGS: 50 11:23:17 -570.703264 11.733472 BFGS: 51 11:23:17 -572.280360 11.727285 BFGS: 52 11:23:17 -573.854756 11.719961 BFGS: 53 11:23:17 -575.426216 11.711973 BFGS: 54 11:23:17 -576.994695 11.703264 BFGS: 55 11:23:17 -578.560149 11.693599 BFGS: 56 11:23:17 -580.122412 11.683008 BFGS: 57 11:23:17 -581.681525 11.671195 BFGS: 58 11:23:17 -583.237420 11.658624 BFGS: 59 11:23:17 -584.790123 11.645524 BFGS: 60 11:23:17 -586.339176 11.631504 BFGS: 61 11:23:17 -587.884418 11.616700 BFGS: 62 11:23:17 -589.425938 11.600828 BFGS: 63 11:23:17 -590.963550 11.582028 BFGS: 64 11:23:18 -592.497041 11.562223 BFGS: 65 11:23:18 -594.026478 11.541577 BFGS: 66 11:23:18 -595.551506 11.519324 BFGS: 67 11:23:18 -597.071840 11.495627 BFGS: 68 11:23:18 -598.587754 11.471771 BFGS: 69 11:23:18 -600.098639 11.444534 BFGS: 70 11:23:18 -601.604637 11.416732 BFGS: 71 11:23:18 -603.105534 11.387405 BFGS: 72 11:23:18 -604.601425 11.355857 BFGS: 73 11:23:18 -606.091895 11.322459 BFGS: 74 11:23:18 -607.576772 11.288419 BFGS: 75 11:23:18 -609.056177 11.253280 BFGS: 76 11:23:19 -610.529928 11.218598 BFGS: 77 11:23:19 -611.997819 11.179590 BFGS: 78 11:23:19 -613.459483 11.139018 BFGS: 79 11:23:19 -614.914861 11.095815 BFGS: 80 11:23:19 -616.363936 11.053975 BFGS: 81 11:23:19 -617.806467 11.009792 BFGS: 82 11:23:19 -619.242293 10.963627 BFGS: 83 11:23:19 -620.671053 10.914544 BFGS: 84 11:23:19 -622.092977 10.863865 BFGS: 85 11:23:19 -623.507890 10.811964 BFGS: 86 11:23:19 -624.915531 10.758702 BFGS: 87 11:23:19 -626.315548 10.704196 BFGS: 88 11:23:19 -627.707864 10.645475 BFGS: 89 11:23:19 -629.092300 10.585511 BFGS: 90 11:23:20 -630.468690 10.524752 BFGS: 91 11:23:20 -631.836786 10.459851 BFGS: 92 11:23:20 -633.196416 10.394392 BFGS: 93 11:23:20 -634.547449 10.327665 BFGS: 94 11:23:20 -635.889704 10.258603 BFGS: 95 11:23:20 -637.223007 10.187962 BFGS: 96 11:23:20 -638.546951 10.115706 BFGS: 97 11:23:20 -639.861213 10.040160 BFGS: 98 11:23:20 -641.165715 9.962375 BFGS: 99 11:23:20 -642.460014 9.881478 BFGS: 100 11:23:20 -643.743967 9.798792 BFGS: 101 11:23:21 -645.017175 9.715805 BFGS: 102 11:23:21 -646.279327 9.628852 BFGS: 103 11:23:21 -647.530237 9.540723 BFGS: 104 11:23:21 -648.769580 9.450932 BFGS: 105 11:23:21 -649.997024 9.357997 BFGS: 106 11:23:21 -651.212599 9.263450 BFGS: 107 11:23:21 -652.415586 9.165984 BFGS: 108 11:23:22 -653.605892 9.063882 BFGS: 109 11:23:22 -654.782940 8.961179 BFGS: 110 11:23:22 -655.946541 8.854112 BFGS: 111 11:23:22 -657.096214 8.745111 BFGS: 112 11:23:22 -658.231628 8.632621 BFGS: 113 11:23:22 -659.352409 8.520841 BFGS: 114 11:23:22 -660.458498 8.405584 BFGS: 115 11:23:22 -661.549170 8.285871 BFGS: 116 11:23:22 -662.624359 8.165192 BFGS: 117 11:23:23 -663.683425 8.040352 BFGS: 118 11:23:23 -664.726103 7.911816 BFGS: 119 11:23:23 -665.751968 7.781193 BFGS: 120 11:23:23 -666.760774 7.647981 BFGS: 121 11:23:23 -667.751868 7.510596 BFGS: 122 11:23:23 -668.725145 7.371760 BFGS: 123 11:23:24 -669.680061 7.228813 BFGS: 124 11:23:24 -670.616386 7.082715 BFGS: 125 11:23:24 -671.533352 6.933021 BFGS: 126 11:23:24 -672.430791 6.780450 BFGS: 127 11:23:24 -673.308128 6.624933 BFGS: 128 11:23:24 -674.165154 6.465970 BFGS: 129 11:23:24 -675.001097 6.305120 BFGS: 130 11:23:24 -675.816040 6.141787 BFGS: 131 11:23:25 -676.608971 5.973812 BFGS: 132 11:23:25 -677.379871 5.801597 BFGS: 133 11:23:25 -678.127699 5.625421 BFGS: 134 11:23:25 -678.852680 5.446106 BFGS: 135 11:23:25 -679.553658 5.262491 BFGS: 136 11:23:25 -680.230905 5.076124 BFGS: 137 11:23:25 -680.883270 4.886456 BFGS: 138 11:23:25 -681.511029 4.694464 BFGS: 139 11:23:26 -682.113130 4.496457 BFGS: 140 11:23:26 -682.689602 4.295875 BFGS: 141 11:23:26 -683.239396 4.090850 BFGS: 142 11:23:26 -683.762538 3.882240 BFGS: 143 11:23:26 -684.258058 3.669460 BFGS: 144 11:23:26 -684.725736 3.452258 BFGS: 145 11:23:26 -685.164811 3.231398 BFGS: 146 11:23:27 -685.574977 3.005943 BFGS: 147 11:23:27 -685.955629 2.775890 BFGS: 148 11:23:27 -686.306297 2.542357 BFGS: 149 11:23:27 -686.626433 2.303898 BFGS: 150 11:23:27 -686.915702 2.063783 BFGS: 151 11:23:27 -687.173613 1.817082 BFGS: 152 11:23:27 -687.399591 1.581683 BFGS: 153 11:23:27 -687.593311 1.482223 BFGS: 154 11:23:28 -687.754183 1.358115 BFGS: 155 11:23:28 -687.882110 1.243804 BFGS: 156 11:23:28 -687.976721 1.112405 BFGS: 157 11:23:28 -688.037865 0.974493 BFGS: 158 11:23:28 -688.066256 0.831159 BFGS: 159 11:23:28 -688.073237 0.754425 BFGS: 160 11:23:29 -688.080696 0.684975 BFGS: 161 11:23:29 -688.119902 0.469763 BFGS: 162 11:23:29 -688.150089 0.268577 BFGS: 163 11:23:29 -688.157706 0.156057 BFGS: 164 11:23:29 -688.159996 0.066537 BFGS: 165 11:23:30 -688.160905 0.072682 BFGS: 166 11:23:30 -688.162722 0.074476 BFGS: 167 11:23:30 -688.164836 0.060206 BFGS: 168 11:23:30 -688.165640 0.041200 BFGS: 169 11:23:30 -688.165817 0.026897 BFGS: 170 11:23:30 -688.165883 0.015417 BFGS: 171 11:23:30 -688.165924 0.013413 BFGS: 172 11:23:30 -688.165985 0.014657 BFGS: 173 11:23:30 -688.166054 0.012003 BFGS: 174 11:23:31 -688.166101 0.012278 BFGS: 175 11:23:31 -688.166148 0.009791 BFGS: 176 11:23:31 -688.166190 0.009481 BFGS: 177 11:23:31 -688.166215 0.007919 BFGS: 178 11:23:31 -688.166228 0.005909 BFGS: 179 11:23:31 -688.166235 0.005940 BFGS: 180 11:23:31 -688.166238 0.004059 BFGS: 181 11:23:31 -688.166239 0.003269 BFGS: 182 11:23:31 -688.166239 0.002615 BFGS: 183 11:23:32 -688.166240 0.001603 BFGS: 184 11:23:32 -688.166241 0.000855 BFGS: 185 11:23:32 -688.166241 0.000510 BFGS: 186 11:23:32 -688.166241 0.000267 BFGS: 187 11:23:32 -688.166241 0.000245 BFGS: 188 11:23:32 -688.166241 0.000084 BFGS: 189 11:23:32 -688.166241 0.000036 BFGS: 190 11:23:33 -688.166241 0.000017 BFGS: 191 11:23:33 -688.166241 0.000005 BFGS: 192 11:23:33 -688.166241 0.000003 BFGS: 193 11:23:33 -688.166241 0.000002 BFGS: 194 11:23:33 -688.166241 0.000001 BFGS: 195 11:23:33 -688.166241 0.000000 BFGS: 196 11:23:33 -688.166241 0.000000 BFGS: 197 11:23:33 -688.166241 0.000000 BFGS: 198 11:23:34 -688.166241 0.000000 BFGS: 199 11:23:34 -688.166241 0.000000 BFGS: 200 11:23:34 -688.166241 0.000000 Minimization converged after 200 steps. Maximum force component: 8.434290306211851e-09 eV/Angstrom Maximum stress component: 5.6203199642770856e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.23256070e-01 7.76743930e-01 6.66666670e-01] [2.23256070e-01 4.46512139e-01 3.33333337e-01] [5.53487861e-01 7.76743930e-01 3.33333338e-09] [8.95064068e-01 1.04935932e-01 6.66666670e-01] [8.95064068e-01 7.90128135e-01 3.33333337e-01] [2.09871865e-01 1.04935932e-01 3.33333338e-09] [5.71622503e-01 4.46952192e-01 7.92746915e-01] [5.53047808e-01 1.24670310e-01 4.59413582e-01] [8.75329690e-01 4.28377497e-01 1.26080249e-01] [5.53047808e-01 4.28377497e-01 5.40586425e-01] [8.75329690e-01 4.46952192e-01 8.73919758e-01] [5.71622503e-01 1.24670310e-01 2.07253091e-01] [5.60288965e-01 4.38701695e-01 9.49211827e-01] [5.61298305e-01 1.21587270e-01 6.15878493e-01] [8.78412730e-01 4.39711035e-01 2.82545160e-01] [5.61298305e-01 4.39711035e-01 3.84121513e-01] [8.78412730e-01 4.38701695e-01 7.17454847e-01] [5.60288965e-01 1.21587270e-01 5.07881801e-02] [2.35456846e-01 4.46533175e-01 4.79133439e-01] [5.53466825e-01 7.88923671e-01 1.45800105e-01] [2.11076329e-01 7.64543154e-01 8.12466772e-01] [5.53466825e-01 7.64543154e-01 8.54199901e-01] [2.11076329e-01 4.46533175e-01 1.87533235e-01] [2.35456846e-01 7.88923671e-01 5.20866568e-01] [2.47991531e-01 4.43165535e-01 6.24057507e-01] [5.56834465e-01 8.04825997e-01 2.90724173e-01] [1.95174003e-01 7.52008469e-01 9.57390840e-01] [5.56834465e-01 7.52008469e-01 7.09275833e-01] [1.95174003e-01 4.43165535e-01 4.26091667e-02] [2.47991531e-01 8.04825997e-01 3.75942500e-01] [2.35502277e-01 1.11877702e-01 1.47713935e-01] [8.88122298e-01 1.23624575e-01 8.14380602e-01] [8.76375425e-01 7.64497723e-01 4.81047269e-01] [8.88122298e-01 7.64497723e-01 1.85619405e-01] [8.76375425e-01 1.11877702e-01 5.18952738e-01] [2.35502277e-01 1.23624575e-01 8.52286071e-01] [2.61322834e-01 1.20079180e-01 2.93106556e-01] [8.79920820e-01 1.41243654e-01 9.59773223e-01] [8.58756346e-01 7.38677166e-01 6.26439890e-01] [8.79920820e-01 7.38677166e-01 4.02267836e-02] [8.58756346e-01 1.20079180e-01 3.73560117e-01] [2.61322834e-01 1.41243654e-01 7.06893450e-01] [5.33687551e-01 4.51893994e-01 9.72730423e-02] [5.48106006e-01 8.17935563e-02 7.63939709e-01] [9.18206444e-01 4.66312449e-01 4.30606376e-01] [5.48106006e-01 4.66312449e-01 2.36060298e-01] [9.18206444e-01 4.51893994e-01 5.69393631e-01] [5.33687551e-01 8.17935563e-02 9.02726964e-01] [2.19341496e-01 4.41384367e-01 7.66012193e-01] [5.58615633e-01 7.77957128e-01 4.32678860e-01] [2.22042872e-01 7.80658504e-01 9.93455267e-02] [5.58615633e-01 7.80658504e-01 5.67321147e-01] [2.22042872e-01 4.41384367e-01 9.00654480e-01] [2.19341496e-01 7.77957128e-01 2.33987813e-01] [1.89209667e-01 1.01766035e-01 4.32000178e-01] [8.98233965e-01 8.74436323e-02 9.86668446e-02] [9.12556368e-01 8.10790333e-01 7.65333511e-01] [8.98233965e-01 8.10790333e-01 9.01333162e-01] [9.12556368e-01 1.01766035e-01 2.34666495e-01] [1.89209667e-01 8.74436323e-02 5.67999829e-01]] cellpar = Cell([[6.582653807645905, 2.863892145577724e-17, -5.424962759761619e-38], [-3.2913269038229527, 5.700745421739679, -8.287011329404263e-37], [-1.2896351093018896e-37, 4.449007103620493e-36, 16.20052292164639]]) forces = [[ 2.58014837e-09 -1.48964935e-09 -3.40798911e-29] [ 7.40606611e-26 2.97929871e-09 -4.47268023e-46] [-2.58014837e-09 -1.48964935e-09 2.44897790e-46] [ 1.06955784e-09 -6.17509504e-10 -3.40798911e-29] [-3.60645647e-26 1.23501901e-09 1.27799592e-29] [-1.06955784e-09 -6.17509504e-10 2.12999320e-29] [-2.39369044e-09 1.42678555e-09 2.33497442e-09] [-3.87873082e-11 -2.78638950e-09 2.33497442e-09] [ 2.43247775e-09 1.35960396e-09 2.33497442e-09] [-2.43247775e-09 1.35960396e-09 -2.33497442e-09] [ 2.39369044e-09 1.42678555e-09 -2.33497442e-09] [ 3.87873082e-11 -2.78638950e-09 -2.33497442e-09] [-2.03741942e-10 -2.11032310e-09 4.81187602e-09] [ 1.92946439e-09 8.78715855e-10 4.81187602e-09] [-1.72572245e-09 1.23160725e-09 4.81187602e-09] [ 1.72572245e-09 1.23160725e-09 -4.81187602e-09] [ 2.03741942e-10 -2.11032310e-09 -4.81187602e-09] [-1.92946439e-09 8.78715855e-10 -4.81187602e-09] [ 8.47679652e-10 1.02031616e-09 -1.91807256e-09] [-1.30745954e-09 2.23954031e-10 -1.91807256e-09] [ 4.59779892e-10 -1.24427020e-09 -1.91807256e-09] [-4.59779892e-10 -1.24427020e-09 1.91807256e-09] [-8.47679652e-10 1.02031616e-09 1.91807256e-09] [ 1.30745954e-09 2.23954031e-10 1.91807256e-09] [-1.81149173e-09 -7.93968218e-10 -3.91138554e-10] [ 1.59334251e-09 -1.17181375e-09 -3.91138554e-10] [ 2.18149219e-10 1.96578197e-09 -3.91138554e-10] [-2.18149219e-10 1.96578197e-09 3.91138554e-10] [ 1.81149173e-09 -7.93968218e-10 3.91138554e-10] [-1.59334251e-09 -1.17181375e-09 3.91138554e-10] [ 1.47113988e-09 7.54427283e-10 -1.51112962e-09] [-1.38892313e-09 8.96830864e-10 -1.51112962e-09] [-8.22167464e-11 -1.65125815e-09 -1.51112962e-09] [ 8.22167464e-11 -1.65125815e-09 1.51112962e-09] [-1.47113988e-09 7.54427283e-10 1.51112962e-09] [ 1.38892313e-09 8.96830864e-10 1.51112962e-09] [-3.50786738e-09 -3.33054063e-10 -1.53116671e-09] [ 2.04236697e-09 -2.87137523e-09 -1.53116671e-09] [ 1.46550041e-09 3.20442930e-09 -1.53116671e-09] [-1.46550041e-09 3.20442930e-09 1.53116671e-09] [ 3.50786738e-09 -3.33054063e-10 1.53116671e-09] [-2.04236697e-09 -2.87137523e-09 1.53116671e-09] [-4.05717156e-09 2.65545950e-09 2.97214688e-09] [-2.71109602e-10 -4.84134339e-09 2.97214688e-09] [ 4.32828116e-09 2.18588389e-09 2.97214688e-09] [-4.32828116e-09 2.18588389e-09 -2.97214688e-09] [ 4.05717156e-09 2.65545950e-09 -2.97214688e-09] [ 2.71109602e-10 -4.84134339e-09 -2.97214688e-09] [-3.57659408e-09 -2.86557263e-10 9.41961205e-10] [ 2.03646291e-09 -2.95414270e-09 9.41961205e-10] [ 1.54013117e-09 3.24069997e-09 9.41961205e-10] [-1.54013117e-09 3.24069997e-09 -9.41961205e-10] [ 3.57659408e-09 -2.86557263e-10 -9.41961205e-10] [-2.03646291e-09 -2.95414270e-09 -9.41961205e-10] [-8.43429031e-09 -9.55703346e-10 7.87759566e-10] [ 5.04480853e-09 -6.82645800e-09 7.87759566e-10] [ 3.38948178e-09 7.78216134e-09 7.87759566e-10] [-3.38948178e-09 7.78216134e-09 -7.87759566e-10] [ 8.43429031e-09 -9.55703346e-10 -7.87759566e-10] [-5.04480853e-09 -6.82645800e-09 -7.87759566e-10]] stress = [ 2.71527044e-11 2.71527044e-11 -5.62031996e-11 -1.54044508e-46 -4.81037000e-47 -1.90274911e-28] energy per atom = -11.469437356340299 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0