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 17:01:34 -82.121860 0.8633 BFGS: 1 17:01:34 -82.236137 0.7507 BFGS: 2 17:01:34 -82.586311 0.5054 BFGS: 3 17:01:35 -82.810114 0.8493 BFGS: 4 17:01:35 -82.954263 0.8614 BFGS: 5 17:01:35 -83.037599 0.6407 BFGS: 6 17:01:35 -83.123420 0.4049 BFGS: 7 17:01:35 -83.219888 0.5096 BFGS: 8 17:01:35 -83.288993 0.6984 BFGS: 9 17:01:35 -83.353505 0.7596 BFGS: 10 17:01:35 -83.440831 0.6457 BFGS: 11 17:01:35 -83.522054 0.3078 BFGS: 12 17:01:35 -83.564261 0.2906 BFGS: 13 17:01:35 -83.589999 0.3348 BFGS: 14 17:01:35 -83.633546 0.4120 BFGS: 15 17:01:35 -83.668154 0.2995 BFGS: 16 17:01:35 -83.692620 0.1999 BFGS: 17 17:01:36 -83.709721 0.2192 BFGS: 18 17:01:36 -83.729829 0.2238 BFGS: 19 17:01:36 -83.759749 0.2965 BFGS: 20 17:01:36 -83.791464 0.2843 BFGS: 21 17:01:36 -83.813140 0.1741 BFGS: 22 17:01:36 -83.826979 0.1595 BFGS: 23 17:01:36 -83.836745 0.1817 BFGS: 24 17:01:36 -83.849770 0.1942 BFGS: 25 17:01:36 -83.868306 0.2171 BFGS: 26 17:01:36 -83.880517 0.1234 BFGS: 27 17:01:37 -83.885265 0.0953 BFGS: 28 17:01:37 -83.888540 0.0920 BFGS: 29 17:01:37 -83.894112 0.1263 BFGS: 30 17:01:37 -83.903518 0.1781 BFGS: 31 17:01:37 -83.914450 0.1674 BFGS: 32 17:01:37 -83.921960 0.1336 BFGS: 33 17:01:37 -83.925880 0.1256 BFGS: 34 17:01:37 -83.929172 0.1107 BFGS: 35 17:01:37 -83.935781 0.1554 BFGS: 36 17:01:37 -83.947492 0.2141 BFGS: 37 17:01:38 -83.961444 0.1863 BFGS: 38 17:01:38 -83.969970 0.1093 BFGS: 39 17:01:38 -83.974198 0.1090 BFGS: 40 17:01:38 -83.977968 0.1014 BFGS: 41 17:01:38 -83.985007 0.1340 BFGS: 42 17:01:38 -83.995572 0.1647 BFGS: 43 17:01:38 -84.005410 0.1294 BFGS: 44 17:01:38 -84.010490 0.0886 BFGS: 45 17:01:38 -84.011925 0.0868 BFGS: 46 17:01:39 -84.012892 0.0863 BFGS: 47 17:01:39 -84.015349 0.0856 BFGS: 48 17:01:39 -84.018811 0.0872 BFGS: 49 17:01:39 -84.022336 0.0807 BFGS: 50 17:01:39 -84.024462 0.0819 BFGS: 51 17:01:39 -84.025945 0.0761 BFGS: 52 17:01:39 -84.027705 0.0757 BFGS: 53 17:01:39 -84.031068 0.0786 BFGS: 54 17:01:39 -84.034765 0.0809 BFGS: 55 17:01:39 -84.037855 0.0767 BFGS: 56 17:01:40 -84.040372 0.0843 BFGS: 57 17:01:40 -84.043797 0.1050 BFGS: 58 17:01:40 -84.048353 0.1200 BFGS: 59 17:01:40 -84.053207 0.1192 BFGS: 60 17:01:40 -84.058060 0.1046 BFGS: 61 17:01:40 -84.062420 0.0783 BFGS: 62 17:01:40 -84.065754 0.0523 BFGS: 63 17:01:40 -84.067658 0.0525 BFGS: 64 17:01:40 -84.068592 0.0528 BFGS: 65 17:01:40 -84.071477 0.0690 BFGS: 66 17:01:41 -84.074537 0.0910 BFGS: 67 17:01:41 -84.077852 0.0805 BFGS: 68 17:01:41 -84.079629 0.0400 BFGS: 69 17:01:41 -84.080291 0.0401 BFGS: 70 17:01:41 -84.080716 0.0385 BFGS: 71 17:01:41 -84.081564 0.0389 BFGS: 72 17:01:41 -84.082831 0.0510 BFGS: 73 17:01:41 -84.084166 0.0408 BFGS: 74 17:01:41 -84.084870 0.0280 BFGS: 75 17:01:42 -84.085152 0.0297 BFGS: 76 17:01:42 -84.085426 0.0294 BFGS: 77 17:01:42 -84.085979 0.0295 BFGS: 78 17:01:42 -84.087150 0.0427 BFGS: 79 17:01:42 -84.088640 0.0392 BFGS: 80 17:01:42 -84.089548 0.0282 BFGS: 81 17:01:43 -84.089872 0.0285 BFGS: 82 17:01:43 -84.090075 0.0287 BFGS: 83 17:01:43 -84.090497 0.0287 BFGS: 84 17:01:43 -84.091366 0.0332 BFGS: 85 17:01:43 -84.092807 0.0411 BFGS: 86 17:01:43 -84.094212 0.0321 BFGS: 87 17:01:43 -84.094849 0.0226 BFGS: 88 17:01:44 -84.095008 0.0222 BFGS: 89 17:01:44 -84.095099 0.0222 BFGS: 90 17:01:44 -84.095327 0.0220 BFGS: 91 17:01:44 -84.095845 0.0242 BFGS: 92 17:01:44 -84.096978 0.0350 BFGS: 93 17:01:45 -84.098534 0.0423 BFGS: 94 17:01:45 -84.099926 0.0428 BFGS: 95 17:01:45 -84.101046 0.0389 BFGS: 96 17:01:45 -84.101880 0.0322 BFGS: 97 17:01:45 -84.102440 0.0326 BFGS: 98 17:01:45 -84.102815 0.0320 BFGS: 99 17:01:46 -84.103529 0.0289 BFGS: 100 17:01:46 -84.104671 0.0263 BFGS: 101 17:01:46 -84.105992 0.0263 BFGS: 102 17:01:46 -84.107243 0.0155 BFGS: 103 17:01:47 -84.107528 0.0077 BFGS: 104 17:01:47 -84.107572 0.0079 BFGS: 105 17:01:47 -84.107577 0.0080 BFGS: 106 17:01:47 -84.107581 0.0079 BFGS: 107 17:01:47 -84.107593 0.0077 BFGS: 108 17:01:47 -84.107619 0.0071 BFGS: 109 17:01:47 -84.107673 0.0054 BFGS: 110 17:01:47 -84.107747 0.0053 BFGS: 111 17:01:48 -84.107800 0.0031 BFGS: 112 17:01:48 -84.107813 0.0006 BFGS: 113 17:01:48 -84.107815 0.0001 BFGS: 114 17:01:48 -84.107815 0.0000 BFGS: 115 17:01:48 -84.107815 0.0000 BFGS: 116 17:01:49 -84.107815 0.0000 BFGS: 117 17:01:49 -84.107815 0.0000 BFGS: 118 17:01:49 -84.107815 0.0000 Minimization converged after 118 steps. Maximum force component: 9.546333990884464e-09 eV/Angstrom Maximum stress component: 1.4775506849836695e-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] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.01766568e-01 1.49675669e-02 0.00000000e+00] [2.98233432e-01 9.85032433e-01 1.30950612e-34] [7.98233432e-01 5.14967567e-01 0.00000000e+00] [2.01766568e-01 4.85032433e-01 1.49558146e-34] [9.62922155e-01 8.49041998e-01 0.00000000e+00] [3.70778449e-02 1.50958002e-01 3.41745624e-35] [5.37077845e-01 3.49041998e-01 0.00000000e+00] [4.62922155e-01 6.50958002e-01 3.54999342e-35] [7.79571515e-01 7.22476883e-01 0.00000000e+00] [2.20428485e-01 2.77523117e-01 1.42245891e-35] [7.20428485e-01 2.22476883e-01 0.00000000e+00] [2.79571515e-01 7.77523117e-01 6.04792956e-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 8.52091041e-36] [9.14724622e-01 3.59175066e-01 0.00000000e+00] [8.52753776e-02 6.40824934e-01 7.90890284e-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, -8.039754667138786e-36, 0.0], [-5.79735538815153e-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] [ 5.19520807e-09 3.81684314e-09 0.00000000e+00] [-5.19520807e-09 -3.81684314e-09 0.00000000e+00] [-5.19520807e-09 3.81684314e-09 0.00000000e+00] [ 5.19520807e-09 -3.81684314e-09 0.00000000e+00] [-2.14665619e-10 2.04673469e-09 0.00000000e+00] [ 2.14665619e-10 -2.04673469e-09 0.00000000e+00] [ 2.14665619e-10 2.04673469e-09 0.00000000e+00] [-2.14665619e-10 -2.04673469e-09 0.00000000e+00] [-2.64918911e-09 2.68815587e-09 0.00000000e+00] [ 2.64918911e-09 -2.68815587e-09 0.00000000e+00] [ 2.64918911e-09 2.68815587e-09 0.00000000e+00] [-2.64918911e-09 -2.68815587e-09 0.00000000e+00] [ 9.54633399e-09 -9.23341280e-10 0.00000000e+00] [-9.54633399e-09 9.23341280e-10 0.00000000e+00] [-9.54633399e-09 -9.23341280e-10 0.00000000e+00] [ 9.54633399e-09 9.23341280e-10 0.00000000e+00] [-3.23458666e-09 -2.67783257e-09 0.00000000e+00] [ 3.23458666e-09 2.67783257e-09 0.00000000e+00] [ 3.23458666e-09 -2.67783257e-09 0.00000000e+00] [-3.23458666e-09 2.67783257e-09 0.00000000e+00] [-2.84873786e-09 6.11931055e-09 0.00000000e+00] [ 2.84873786e-09 -6.11931055e-09 0.00000000e+00] [ 2.84873786e-09 6.11931055e-09 0.00000000e+00] [-2.84873786e-09 -6.11931055e-09 0.00000000e+00] [-1.03616446e-09 -4.95400630e-09 0.00000000e+00] [ 1.03616446e-09 4.95400630e-09 0.00000000e+00] [ 1.03616446e-09 -4.95400630e-09 0.00000000e+00] [-1.03616446e-09 4.95400630e-09 0.00000000e+00] [ 1.91288932e-09 -5.54756348e-09 0.00000000e+00] [-1.91288932e-09 5.54756348e-09 0.00000000e+00] [-1.91288932e-09 -5.54756348e-09 0.00000000e+00] [ 1.91288932e-09 5.54756348e-09 0.00000000e+00]] stress = [ 4.59657936e-11 -5.46927220e-11 1.47755068e-10 0.00000000e+00 0.00000000e+00 -3.16432103e-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