element(s): ['Li', 'Si'] AFLOW prototype label: A7B2_oP36_55_ad3g3h_gh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0581', '1.8506348', '0.55478339', '0.67386838', '0.013078921', '0.88514217', '0.8115553', '0.70376493', '0.66724512', '0.55804152', '0.84655953', '0.8787771', '0.64406684', '0.76611265', '0.89767979', '0.58580897', '0.74271637', '0.60021208', '0.56436196'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.67386838 0.01307892 0. ] [0.88514217 0.8115553 0. ] [0.70376493 0.66724512 0. ] [0.8787771 0.64406684 0.5 ] [0.76611265 0.89767979 0.5 ] [0.58580897 0.74271637 0.5 ] [0.55804152 0.84655953 0. ] [0.60021208 0.56436196 0.5 ]] spacegroup = 55 cell = [[8.0581, 0, 0], [0, 14.9126, 0], [0, 0, 4.4705]] ========================================= Step Time Energy fmax BFGS: 0 15:50:47 -82.121860 0.863322 BFGS: 1 15:50:47 -82.236137 0.750677 BFGS: 2 15:50:47 -82.586311 0.505426 BFGS: 3 15:50:47 -82.810114 0.849256 BFGS: 4 15:50:47 -82.954263 0.861360 BFGS: 5 15:50:47 -83.037599 0.640653 BFGS: 6 15:50:47 -83.123420 0.404932 BFGS: 7 15:50:48 -83.219888 0.509650 BFGS: 8 15:50:48 -83.288993 0.698384 BFGS: 9 15:50:48 -83.353505 0.759621 BFGS: 10 15:50:48 -83.440831 0.645654 BFGS: 11 15:50:48 -83.522054 0.307777 BFGS: 12 15:50:48 -83.564261 0.290575 BFGS: 13 15:50:49 -83.589999 0.334762 BFGS: 14 15:50:49 -83.633546 0.412002 BFGS: 15 15:50:49 -83.668154 0.299542 BFGS: 16 15:50:49 -83.692620 0.199884 BFGS: 17 15:50:49 -83.709721 0.219223 BFGS: 18 15:50:49 -83.729829 0.223758 BFGS: 19 15:50:49 -83.759749 0.296503 BFGS: 20 15:50:49 -83.791464 0.284304 BFGS: 21 15:50:49 -83.813140 0.174142 BFGS: 22 15:50:50 -83.826979 0.159460 BFGS: 23 15:50:50 -83.836745 0.181726 BFGS: 24 15:50:50 -83.849770 0.194199 BFGS: 25 15:50:50 -83.868306 0.217131 BFGS: 26 15:50:50 -83.880517 0.123384 BFGS: 27 15:50:50 -83.885265 0.095268 BFGS: 28 15:50:50 -83.888540 0.091991 BFGS: 29 15:50:50 -83.894112 0.126286 BFGS: 30 15:50:51 -83.903518 0.178117 BFGS: 31 15:50:51 -83.914450 0.167352 BFGS: 32 15:50:51 -83.921960 0.133633 BFGS: 33 15:50:51 -83.925880 0.125626 BFGS: 34 15:50:51 -83.929172 0.110660 BFGS: 35 15:50:51 -83.935781 0.155415 BFGS: 36 15:50:51 -83.947492 0.214071 BFGS: 37 15:50:51 -83.961444 0.186305 BFGS: 38 15:50:51 -83.969970 0.109310 BFGS: 39 15:50:51 -83.974198 0.108973 BFGS: 40 15:50:51 -83.977968 0.101424 BFGS: 41 15:50:52 -83.985007 0.133960 BFGS: 42 15:50:52 -83.995572 0.164658 BFGS: 43 15:50:52 -84.005410 0.129361 BFGS: 44 15:50:52 -84.010490 0.088638 BFGS: 45 15:50:52 -84.011925 0.086847 BFGS: 46 15:50:52 -84.012892 0.086307 BFGS: 47 15:50:52 -84.015349 0.085647 BFGS: 48 15:50:52 -84.018811 0.087156 BFGS: 49 15:50:52 -84.022336 0.080691 BFGS: 50 15:50:52 -84.024462 0.081862 BFGS: 51 15:50:52 -84.025945 0.076060 BFGS: 52 15:50:52 -84.027705 0.075717 BFGS: 53 15:50:52 -84.031068 0.078604 BFGS: 54 15:50:52 -84.034765 0.080946 BFGS: 55 15:50:52 -84.037855 0.076685 BFGS: 56 15:50:53 -84.040372 0.084280 BFGS: 57 15:50:53 -84.043797 0.104994 BFGS: 58 15:50:53 -84.048353 0.120047 BFGS: 59 15:50:53 -84.053207 0.119202 BFGS: 60 15:50:53 -84.058060 0.104556 BFGS: 61 15:50:53 -84.062420 0.078317 BFGS: 62 15:50:53 -84.065754 0.052256 BFGS: 63 15:50:53 -84.067658 0.052477 BFGS: 64 15:50:53 -84.068592 0.052826 BFGS: 65 15:50:53 -84.071477 0.068951 BFGS: 66 15:50:53 -84.074537 0.090974 BFGS: 67 15:50:53 -84.077852 0.080519 BFGS: 68 15:50:53 -84.079629 0.040036 BFGS: 69 15:50:54 -84.080291 0.040142 BFGS: 70 15:50:54 -84.080716 0.038540 BFGS: 71 15:50:54 -84.081564 0.038945 BFGS: 72 15:50:54 -84.082831 0.050998 BFGS: 73 15:50:54 -84.084166 0.040848 BFGS: 74 15:50:54 -84.084870 0.027951 BFGS: 75 15:50:54 -84.085152 0.029717 BFGS: 76 15:50:54 -84.085426 0.029373 BFGS: 77 15:50:54 -84.085979 0.029503 BFGS: 78 15:50:54 -84.087150 0.042675 BFGS: 79 15:50:54 -84.088640 0.039159 BFGS: 80 15:50:55 -84.089548 0.028182 BFGS: 81 15:50:55 -84.089872 0.028514 BFGS: 82 15:50:55 -84.090075 0.028725 BFGS: 83 15:50:55 -84.090497 0.028739 BFGS: 84 15:50:55 -84.091366 0.033246 BFGS: 85 15:50:55 -84.092807 0.041128 BFGS: 86 15:50:55 -84.094212 0.032095 BFGS: 87 15:50:55 -84.094849 0.022599 BFGS: 88 15:50:55 -84.095008 0.022226 BFGS: 89 15:50:55 -84.095099 0.022156 BFGS: 90 15:50:55 -84.095327 0.022042 BFGS: 91 15:50:55 -84.095845 0.024155 BFGS: 92 15:50:55 -84.096978 0.034963 BFGS: 93 15:50:55 -84.098534 0.042293 BFGS: 94 15:50:55 -84.099926 0.042784 BFGS: 95 15:50:56 -84.101046 0.038856 BFGS: 96 15:50:56 -84.101880 0.032212 BFGS: 97 15:50:56 -84.102440 0.032635 BFGS: 98 15:50:56 -84.102815 0.031961 BFGS: 99 15:50:56 -84.103529 0.028910 BFGS: 100 15:50:56 -84.104671 0.026328 BFGS: 101 15:50:56 -84.105992 0.026273 BFGS: 102 15:50:56 -84.107243 0.015497 BFGS: 103 15:50:56 -84.107528 0.007679 BFGS: 104 15:50:56 -84.107572 0.007907 BFGS: 105 15:50:56 -84.107577 0.007958 BFGS: 106 15:50:57 -84.107581 0.007942 BFGS: 107 15:50:57 -84.107593 0.007713 BFGS: 108 15:50:57 -84.107619 0.007083 BFGS: 109 15:50:57 -84.107673 0.005363 BFGS: 110 15:50:57 -84.107747 0.005334 BFGS: 111 15:50:57 -84.107800 0.003070 BFGS: 112 15:50:57 -84.107813 0.000637 BFGS: 113 15:50:57 -84.107815 0.000119 BFGS: 114 15:50:57 -84.107815 0.000017 BFGS: 115 15:50:58 -84.107815 0.000001 BFGS: 116 15:50:58 -84.107815 0.000000 BFGS: 117 15:50:58 -84.107815 0.000000 BFGS: 118 15:50:58 -84.107815 0.000000 Minimization converged after 118 steps. Maximum force component: 9.546335044945814e-09 eV/Angstrom Maximum stress component: 1.4775502865889905e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.32791307e-52 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.67620136e-53 5.00000000e-01] [7.01766568e-01 1.49675669e-02 0.00000000e+00] [2.98233432e-01 9.85032433e-01 4.29466861e-35] [7.98233432e-01 5.14967567e-01 0.00000000e+00] [2.01766568e-01 4.85032433e-01 0.00000000e+00] [9.62922155e-01 8.49041998e-01 0.00000000e+00] [3.70778449e-02 1.50958002e-01 8.70600965e-36] [5.37077845e-01 3.49041998e-01 0.00000000e+00] [4.62922155e-01 6.50958002e-01 8.11091102e-36] [7.79571515e-01 7.22476883e-01 0.00000000e+00] [2.20428485e-01 2.77523117e-01 1.83045539e-35] [7.20428485e-01 2.22476883e-01 0.00000000e+00] [2.79571515e-01 7.77523117e-01 1.46301981e-36] [8.98911604e-01 6.54499925e-01 5.00000000e-01] [1.01088396e-01 3.45500075e-01 5.00000000e-01] [6.01088396e-01 1.54499925e-01 5.00000000e-01] [3.98911604e-01 8.45500075e-01 5.00000000e-01] [7.96535554e-01 8.80454685e-01 5.00000000e-01] [2.03464446e-01 1.19545315e-01 5.00000000e-01] [7.03464446e-01 3.80454685e-01 5.00000000e-01] [2.96535554e-01 6.19545315e-01 5.00000000e-01] [5.81191656e-01 7.24748923e-01 5.00000000e-01] [4.18808344e-01 2.75251077e-01 5.00000000e-01] [9.18808344e-01 2.24748923e-01 5.00000000e-01] [8.11916557e-02 7.75251077e-01 5.00000000e-01] [5.85275378e-01 8.59175066e-01 0.00000000e+00] [4.14724622e-01 1.40824934e-01 6.63704314e-36] [9.14724622e-01 3.59175066e-01 0.00000000e+00] [8.52753776e-02 6.40824934e-01 8.99096628e-36] [6.21378058e-01 5.59990435e-01 5.00000000e-01] [3.78621942e-01 4.40009565e-01 5.00000000e-01] [8.78621942e-01 5.99904350e-02 5.00000000e-01] [1.21378058e-01 9.40009565e-01 5.00000000e-01]] cellpar = Cell([[8.092613327620084, 2.256572564371624e-36, 0.0], [1.363209544304241e-36, 15.40285085014786, 0.0], [0.0, 0.0, 4.3770078273712265]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.19521061e-09 3.81684510e-09 0.00000000e+00] [-5.19521061e-09 -3.81684510e-09 0.00000000e+00] [-5.19521061e-09 3.81684510e-09 0.00000000e+00] [ 5.19521061e-09 -3.81684510e-09 0.00000000e+00] [-2.14668347e-10 2.04673539e-09 0.00000000e+00] [ 2.14668347e-10 -2.04673539e-09 0.00000000e+00] [ 2.14668347e-10 2.04673539e-09 0.00000000e+00] [-2.14668347e-10 -2.04673539e-09 -3.37192418e-33] [-2.64918710e-09 2.68815772e-09 0.00000000e+00] [ 2.64918710e-09 -2.68815772e-09 6.74384835e-33] [ 2.64918710e-09 2.68815772e-09 0.00000000e+00] [-2.64918710e-09 -2.68815772e-09 0.00000000e+00] [ 9.54633504e-09 -9.23341535e-10 0.00000000e+00] [-9.54633504e-09 9.23341535e-10 0.00000000e+00] [-9.54633504e-09 -9.23341535e-10 0.00000000e+00] [ 9.54633504e-09 9.23341535e-10 0.00000000e+00] [-3.23458492e-09 -2.67783196e-09 0.00000000e+00] [ 3.23458492e-09 2.67783196e-09 -1.68596209e-33] [ 3.23458492e-09 -2.67783196e-09 0.00000000e+00] [-3.23458492e-09 2.67783196e-09 0.00000000e+00] [-2.84873640e-09 6.11930469e-09 -3.37192418e-33] [ 2.84873640e-09 -6.11930469e-09 0.00000000e+00] [ 2.84873640e-09 6.11930469e-09 0.00000000e+00] [-2.84873640e-09 -6.11930469e-09 0.00000000e+00] [-1.03616592e-09 -4.95401025e-09 0.00000000e+00] [ 1.03616592e-09 4.95401025e-09 0.00000000e+00] [ 1.03616592e-09 -4.95401025e-09 0.00000000e+00] [-1.03616592e-09 4.95401025e-09 0.00000000e+00] [ 1.91288048e-09 -5.54755610e-09 0.00000000e+00] [-1.91288048e-09 5.54755610e-09 0.00000000e+00] [-1.91288048e-09 -5.54755610e-09 0.00000000e+00] [ 1.91288048e-09 5.54755610e-09 0.00000000e+00]] stress = [ 4.59658219e-11 -5.46926558e-11 1.47755029e-10 0.00000000e+00 0.00000000e+00 1.58216052e-33] energy per atom = -2.3363281868736165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0