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 17:01:49 -486.639741 11.4588 BFGS: 1 17:01:49 -488.694639 11.4808 BFGS: 2 17:01:49 -490.623144 11.5015 BFGS: 3 17:01:49 -492.476447 11.5210 BFGS: 4 17:01:50 -494.284014 11.5409 BFGS: 5 17:01:50 -496.063074 11.5602 BFGS: 6 17:01:50 -497.823746 11.5786 BFGS: 7 17:01:50 -499.572137 11.5976 BFGS: 8 17:01:50 -501.312162 11.6142 BFGS: 9 17:01:50 -503.045834 11.6295 BFGS: 10 17:01:50 -504.774873 11.6440 BFGS: 11 17:01:50 -506.500086 11.6577 BFGS: 12 17:01:51 -508.221996 11.6710 BFGS: 13 17:01:51 -509.940448 11.6822 BFGS: 14 17:01:51 -511.655924 11.6929 BFGS: 15 17:01:51 -513.368249 11.7023 BFGS: 16 17:01:51 -515.077379 11.7113 BFGS: 17 17:01:51 -516.783480 11.7192 BFGS: 18 17:01:51 -518.486009 11.7270 BFGS: 19 17:01:51 -520.184669 11.7340 BFGS: 20 17:01:51 -521.879441 11.7411 BFGS: 21 17:01:52 -523.569879 11.7454 BFGS: 22 17:01:52 -525.255816 11.7500 BFGS: 23 17:01:52 -526.936945 11.7532 BFGS: 24 17:01:52 -528.613040 11.7563 BFGS: 25 17:01:52 -530.284125 11.7586 BFGS: 26 17:01:52 -531.950037 11.7600 BFGS: 27 17:01:52 -533.610695 11.7613 BFGS: 28 17:01:52 -535.266206 11.7623 BFGS: 29 17:01:52 -536.916770 11.7640 BFGS: 30 17:01:53 -538.562717 11.7646 BFGS: 31 17:01:53 -540.203828 11.7650 BFGS: 32 17:01:53 -541.840317 11.7651 BFGS: 33 17:01:54 -543.472278 11.7655 BFGS: 34 17:01:54 -545.099932 11.7657 BFGS: 35 17:01:54 -546.723482 11.7658 BFGS: 36 17:01:54 -548.343137 11.7654 BFGS: 37 17:01:55 -549.959176 11.7658 BFGS: 38 17:01:55 -551.571872 11.7653 BFGS: 39 17:01:55 -553.181402 11.7648 BFGS: 40 17:01:55 -554.787906 11.7639 BFGS: 41 17:01:56 -556.391480 11.7631 BFGS: 42 17:01:56 -557.992167 11.7616 BFGS: 43 17:01:56 -559.590170 11.7604 BFGS: 44 17:01:56 -561.185645 11.7583 BFGS: 45 17:01:56 -562.778450 11.7556 BFGS: 46 17:01:56 -564.368653 11.7522 BFGS: 47 17:01:57 -565.956236 11.7485 BFGS: 48 17:01:57 -567.541206 11.7441 BFGS: 49 17:01:57 -569.123555 11.7391 BFGS: 50 17:01:57 -570.703264 11.7335 BFGS: 51 17:01:57 -572.280360 11.7273 BFGS: 52 17:01:57 -573.854756 11.7200 BFGS: 53 17:01:57 -575.426216 11.7120 BFGS: 54 17:01:57 -576.994695 11.7033 BFGS: 55 17:01:58 -578.560149 11.6936 BFGS: 56 17:01:58 -580.122412 11.6830 BFGS: 57 17:01:58 -581.681525 11.6712 BFGS: 58 17:01:58 -583.237420 11.6586 BFGS: 59 17:01:58 -584.790123 11.6455 BFGS: 60 17:01:59 -586.339176 11.6315 BFGS: 61 17:01:59 -587.884418 11.6167 BFGS: 62 17:01:59 -589.425938 11.6008 BFGS: 63 17:02:00 -590.963550 11.5820 BFGS: 64 17:02:00 -592.497041 11.5622 BFGS: 65 17:02:00 -594.026478 11.5416 BFGS: 66 17:02:00 -595.551506 11.5193 BFGS: 67 17:02:00 -597.071840 11.4956 BFGS: 68 17:02:00 -598.587754 11.4718 BFGS: 69 17:02:00 -600.098639 11.4445 BFGS: 70 17:02:00 -601.604637 11.4167 BFGS: 71 17:02:01 -603.105534 11.3874 BFGS: 72 17:02:01 -604.601425 11.3559 BFGS: 73 17:02:01 -606.091895 11.3225 BFGS: 74 17:02:01 -607.576772 11.2884 BFGS: 75 17:02:01 -609.056177 11.2533 BFGS: 76 17:02:01 -610.529928 11.2186 BFGS: 77 17:02:01 -611.997819 11.1796 BFGS: 78 17:02:01 -613.459483 11.1390 BFGS: 79 17:02:01 -614.914861 11.0958 BFGS: 80 17:02:01 -616.363936 11.0540 BFGS: 81 17:02:01 -617.806467 11.0098 BFGS: 82 17:02:01 -619.242293 10.9636 BFGS: 83 17:02:01 -620.671053 10.9145 BFGS: 84 17:02:01 -622.092977 10.8639 BFGS: 85 17:02:01 -623.507890 10.8120 BFGS: 86 17:02:01 -624.915531 10.7587 BFGS: 87 17:02:01 -626.315548 10.7042 BFGS: 88 17:02:01 -627.707864 10.6455 BFGS: 89 17:02:01 -629.092300 10.5855 BFGS: 90 17:02:02 -630.468690 10.5248 BFGS: 91 17:02:02 -631.836786 10.4599 BFGS: 92 17:02:02 -633.196416 10.3944 BFGS: 93 17:02:02 -634.547449 10.3277 BFGS: 94 17:02:02 -635.889704 10.2586 BFGS: 95 17:02:02 -637.223007 10.1880 BFGS: 96 17:02:02 -638.546951 10.1157 BFGS: 97 17:02:02 -639.861213 10.0402 BFGS: 98 17:02:02 -641.165715 9.9624 BFGS: 99 17:02:02 -642.460014 9.8815 BFGS: 100 17:02:02 -643.743967 9.7988 BFGS: 101 17:02:02 -645.017175 9.7158 BFGS: 102 17:02:02 -646.279327 9.6289 BFGS: 103 17:02:02 -647.530237 9.5407 BFGS: 104 17:02:02 -648.769580 9.4509 BFGS: 105 17:02:02 -649.997024 9.3580 BFGS: 106 17:02:02 -651.212599 9.2635 BFGS: 107 17:02:02 -652.415586 9.1660 BFGS: 108 17:02:02 -653.605892 9.0639 BFGS: 109 17:02:02 -654.782940 8.9612 BFGS: 110 17:02:02 -655.946541 8.8541 BFGS: 111 17:02:02 -657.096214 8.7451 BFGS: 112 17:02:02 -658.231628 8.6326 BFGS: 113 17:02:03 -659.352409 8.5208 BFGS: 114 17:02:03 -660.458498 8.4056 BFGS: 115 17:02:03 -661.549170 8.2859 BFGS: 116 17:02:03 -662.624359 8.1652 BFGS: 117 17:02:03 -663.683425 8.0404 BFGS: 118 17:02:03 -664.726103 7.9118 BFGS: 119 17:02:03 -665.751968 7.7812 BFGS: 120 17:02:03 -666.760774 7.6480 BFGS: 121 17:02:03 -667.751868 7.5106 BFGS: 122 17:02:03 -668.725145 7.3718 BFGS: 123 17:02:03 -669.680061 7.2288 BFGS: 124 17:02:03 -670.616386 7.0827 BFGS: 125 17:02:03 -671.533352 6.9330 BFGS: 126 17:02:03 -672.430791 6.7805 BFGS: 127 17:02:03 -673.308128 6.6249 BFGS: 128 17:02:03 -674.165154 6.4660 BFGS: 129 17:02:03 -675.001097 6.3051 BFGS: 130 17:02:03 -675.816040 6.1418 BFGS: 131 17:02:04 -676.608971 5.9738 BFGS: 132 17:02:04 -677.379871 5.8016 BFGS: 133 17:02:04 -678.127699 5.6254 BFGS: 134 17:02:04 -678.852680 5.4461 BFGS: 135 17:02:04 -679.553658 5.2625 BFGS: 136 17:02:04 -680.230905 5.0761 BFGS: 137 17:02:04 -680.883270 4.8865 BFGS: 138 17:02:04 -681.511029 4.6945 BFGS: 139 17:02:04 -682.113130 4.4965 BFGS: 140 17:02:04 -682.689602 4.2959 BFGS: 141 17:02:04 -683.239396 4.0908 BFGS: 142 17:02:04 -683.762538 3.8822 BFGS: 143 17:02:04 -684.258058 3.6695 BFGS: 144 17:02:04 -684.725736 3.4523 BFGS: 145 17:02:04 -685.164811 3.2314 BFGS: 146 17:02:04 -685.574977 3.0059 BFGS: 147 17:02:04 -685.955629 2.7759 BFGS: 148 17:02:04 -686.306297 2.5424 BFGS: 149 17:02:04 -686.626433 2.3039 BFGS: 150 17:02:05 -686.915702 2.0638 BFGS: 151 17:02:05 -687.173613 1.8171 BFGS: 152 17:02:05 -687.399591 1.5817 BFGS: 153 17:02:05 -687.593311 1.4822 BFGS: 154 17:02:05 -687.754183 1.3581 BFGS: 155 17:02:05 -687.882110 1.2438 BFGS: 156 17:02:05 -687.976721 1.1124 BFGS: 157 17:02:05 -688.037865 0.9745 BFGS: 158 17:02:05 -688.066256 0.8312 BFGS: 159 17:02:05 -688.073237 0.7544 BFGS: 160 17:02:05 -688.080696 0.6850 BFGS: 161 17:02:05 -688.119902 0.4698 BFGS: 162 17:02:05 -688.150089 0.2686 BFGS: 163 17:02:05 -688.157706 0.1561 BFGS: 164 17:02:05 -688.159996 0.0665 BFGS: 165 17:02:05 -688.160905 0.0727 BFGS: 166 17:02:05 -688.162722 0.0745 BFGS: 167 17:02:05 -688.164836 0.0602 BFGS: 168 17:02:05 -688.165640 0.0412 BFGS: 169 17:02:05 -688.165817 0.0269 BFGS: 170 17:02:05 -688.165883 0.0154 BFGS: 171 17:02:06 -688.165924 0.0134 BFGS: 172 17:02:06 -688.165985 0.0147 BFGS: 173 17:02:06 -688.166054 0.0120 BFGS: 174 17:02:06 -688.166101 0.0123 BFGS: 175 17:02:06 -688.166148 0.0098 BFGS: 176 17:02:06 -688.166190 0.0095 BFGS: 177 17:02:06 -688.166215 0.0079 BFGS: 178 17:02:06 -688.166228 0.0059 BFGS: 179 17:02:06 -688.166235 0.0059 BFGS: 180 17:02:06 -688.166238 0.0041 BFGS: 181 17:02:06 -688.166239 0.0033 BFGS: 182 17:02:06 -688.166239 0.0026 BFGS: 183 17:02:06 -688.166240 0.0016 BFGS: 184 17:02:06 -688.166241 0.0009 BFGS: 185 17:02:06 -688.166241 0.0005 BFGS: 186 17:02:06 -688.166241 0.0003 BFGS: 187 17:02:06 -688.166241 0.0002 BFGS: 188 17:02:06 -688.166241 0.0001 BFGS: 189 17:02:06 -688.166241 0.0000 BFGS: 190 17:02:06 -688.166241 0.0000 BFGS: 191 17:02:06 -688.166241 0.0000 BFGS: 192 17:02:07 -688.166241 0.0000 BFGS: 193 17:02:07 -688.166241 0.0000 BFGS: 194 17:02:07 -688.166241 0.0000 BFGS: 195 17:02:07 -688.166241 0.0000 BFGS: 196 17:02:07 -688.166241 0.0000 BFGS: 197 17:02:07 -688.166241 0.0000 BFGS: 198 17:02:07 -688.166241 0.0000 BFGS: 199 17:02:07 -688.166241 0.0000 BFGS: 200 17:02:07 -688.166241 0.0000 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