element(s): ['Mg', 'Nd'] AFLOW prototype label: A12B_tI26_139_fij_a Parameter names: ['a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2719', '0.5773518', '0.64955982', '0.7121383'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Nd'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.64955982 0. 0. ] [0.7121383 0.5 0. ] [0. 0. 0. ]] spacegroup = 139 cell = [[10.2719, 0, 0], [0, 10.2719, 0], [0, 0, 5.9305]] ========================================= Step Time Energy fmax BFGS: 0 11:16:01 -19.510256 1.024394 BFGS: 1 11:16:01 -19.556853 1.024611 BFGS: 2 11:16:01 -19.715602 1.025054 BFGS: 3 11:16:01 -19.873668 1.025129 BFGS: 4 11:16:01 -20.030934 1.024590 BFGS: 5 11:16:01 -20.187297 1.023527 BFGS: 6 11:16:01 -20.342598 1.021918 BFGS: 7 11:16:01 -20.496716 1.019741 BFGS: 8 11:16:01 -20.649538 1.016999 BFGS: 9 11:16:01 -20.800984 1.014475 BFGS: 10 11:16:01 -20.951027 1.011106 BFGS: 11 11:16:02 -21.099467 1.006469 BFGS: 12 11:16:02 -21.246164 1.001174 BFGS: 13 11:16:02 -21.391109 0.995616 BFGS: 14 11:16:02 -21.534129 0.989108 BFGS: 15 11:16:02 -21.675152 0.981906 BFGS: 16 11:16:02 -21.814064 0.973747 BFGS: 17 11:16:02 -21.950803 0.964833 BFGS: 18 11:16:02 -22.085311 0.955151 BFGS: 19 11:16:02 -22.217544 0.944689 BFGS: 20 11:16:02 -22.347470 0.933437 BFGS: 21 11:16:02 -22.475074 0.921600 BFGS: 22 11:16:02 -22.600350 0.908746 BFGS: 23 11:16:02 -22.723331 0.895132 BFGS: 24 11:16:02 -22.844037 0.880860 BFGS: 25 11:16:02 -22.962486 0.865664 BFGS: 26 11:16:02 -23.078727 0.849543 BFGS: 27 11:16:02 -23.192797 0.832601 BFGS: 28 11:16:03 -23.304762 0.814839 BFGS: 29 11:16:03 -23.414701 0.796260 BFGS: 30 11:16:03 -23.522711 0.776889 BFGS: 31 11:16:03 -23.628883 0.756786 BFGS: 32 11:16:03 -23.733316 0.735771 BFGS: 33 11:16:03 -23.836120 0.714860 BFGS: 34 11:16:04 -23.937407 0.692821 BFGS: 35 11:16:04 -24.037267 0.669722 BFGS: 36 11:16:04 -24.135766 0.645548 BFGS: 37 11:16:04 -24.233015 0.620697 BFGS: 38 11:16:04 -24.329126 0.595011 BFGS: 39 11:16:04 -24.424149 0.568508 BFGS: 40 11:16:04 -24.518159 0.541242 BFGS: 41 11:16:04 -24.611362 0.514802 BFGS: 42 11:16:05 -24.703714 0.520142 BFGS: 43 11:16:05 -24.795235 0.534776 BFGS: 44 11:16:05 -24.886001 0.548333 BFGS: 45 11:16:05 -24.976134 0.561408 BFGS: 46 11:16:05 -25.065518 0.572926 BFGS: 47 11:16:05 -25.154251 0.583249 BFGS: 48 11:16:05 -25.242281 0.592148 BFGS: 49 11:16:05 -25.329571 0.599369 BFGS: 50 11:16:06 -25.416079 0.604791 BFGS: 51 11:16:06 -25.501814 0.607914 BFGS: 52 11:16:06 -25.586637 0.609142 BFGS: 53 11:16:06 -25.670475 0.607805 BFGS: 54 11:16:06 -25.752967 0.610648 BFGS: 55 11:16:06 -25.833987 0.612444 BFGS: 56 11:16:06 -25.913430 0.612117 BFGS: 57 11:16:06 -25.991058 0.609473 BFGS: 58 11:16:06 -26.066667 0.604104 BFGS: 59 11:16:06 -26.140012 0.595574 BFGS: 60 11:16:07 -26.210844 0.583269 BFGS: 61 11:16:07 -26.278816 0.566401 BFGS: 62 11:16:07 -26.343610 0.543946 BFGS: 63 11:16:07 -26.405033 0.513870 BFGS: 64 11:16:07 -26.463079 0.472880 BFGS: 65 11:16:07 -26.518305 0.413519 BFGS: 66 11:16:07 -26.574898 0.316134 BFGS: 67 11:16:07 -26.620663 0.311426 BFGS: 68 11:16:07 -26.689651 0.241620 BFGS: 69 11:16:07 -26.723809 0.174683 BFGS: 70 11:16:07 -26.743053 0.111958 BFGS: 71 11:16:07 -26.750385 0.167266 BFGS: 72 11:16:08 -26.751351 0.171718 BFGS: 73 11:16:08 -26.755108 0.173526 BFGS: 74 11:16:08 -26.758872 0.160921 BFGS: 75 11:16:08 -26.762751 0.133006 BFGS: 76 11:16:08 -26.765620 0.104297 BFGS: 77 11:16:08 -26.768501 0.109010 BFGS: 78 11:16:08 -26.773072 0.119073 BFGS: 79 11:16:08 -26.778761 0.114625 BFGS: 80 11:16:08 -26.785382 0.095623 BFGS: 81 11:16:08 -26.792056 0.060791 BFGS: 82 11:16:09 -26.795831 0.022005 BFGS: 83 11:16:09 -26.796326 0.010274 BFGS: 84 11:16:09 -26.796390 0.002492 BFGS: 85 11:16:09 -26.796394 0.000284 BFGS: 86 11:16:09 -26.796394 0.000040 BFGS: 87 11:16:09 -26.796394 0.000007 BFGS: 88 11:16:09 -26.796394 0.000001 BFGS: 89 11:16:09 -26.796394 0.000000 BFGS: 90 11:16:09 -26.796394 0.000000 BFGS: 91 11:16:09 -26.796394 0.000000 Minimization converged after 91 steps. Maximum force component: 1.0839236455992985e-09 eV/Angstrom Maximum stress component: 3.6763583346464436e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Nd', 'Nd'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [6.40784362e-01 4.45160218e-37 1.00000000e+00] [3.59215638e-01 2.23636488e-36 1.00000000e+00] [2.26424671e-36 6.40784362e-01 1.00000000e+00] [1.35148627e-37 3.59215638e-01 1.00000000e+00] [1.40784362e-01 5.00000000e-01 5.00000000e-01] [8.59215638e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.40784362e-01 5.00000000e-01] [5.00000000e-01 8.59215638e-01 5.00000000e-01] [7.33429251e-01 5.00000000e-01 1.00000000e+00] [2.66570749e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 7.33429251e-01 1.00000000e+00] [5.00000000e-01 2.66570749e-01 1.00000000e+00] [2.33429251e-01 0.00000000e+00 5.00000000e-01] [7.66570749e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 2.33429251e-01 5.00000000e-01] [0.00000000e+00 7.66570749e-01 5.00000000e-01] [9.30416439e-64 1.57133367e-48 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[9.144323277354045, -1.6024282517193675e-36, -5.473452652519211e-32], [2.4900594772147725e-36, 9.144323277354042, -4.667090748648641e-17], [5.06215219101906e-32, -2.7275203642576386e-17, 5.136509062255261]]) forces = [[-5.07206189e-31 3.38137460e-31 3.79874174e-31] [ 1.23983735e-30 -1.23983735e-30 2.02599559e-30] [ 5.63562433e-31 -1.12712487e-31 1.01299780e-30] [-4.22671825e-31 9.86234257e-32 2.53249449e-31] [ 3.38137460e-31 6.34007737e-31 2.78574394e-30] [ 3.73360112e-31 3.87449172e-31 -3.67211701e-30] [-6.69230389e-32 3.76001811e-31 8.86373072e-31] [ 3.38137460e-31 -8.45343649e-32 -2.65911922e-30] [-1.08392365e-09 1.89944058e-46 6.48796480e-42] [ 1.08392365e-09 -1.89944058e-46 -6.48796480e-42] [-2.95159550e-46 -1.08392365e-09 5.53214258e-27] [ 2.95159550e-46 1.08392365e-09 -5.53214258e-27] [-1.08392365e-09 1.89944058e-46 6.48796480e-42] [ 1.08392365e-09 -1.89944058e-46 -6.48796480e-42] [ 3.52226520e-33 -1.08392365e-09 5.53214258e-27] [-3.52226520e-33 1.08392365e-09 -5.53214258e-27] [ 1.88643524e-10 5.63562433e-32 -1.12915043e-42] [-1.88643524e-10 5.63562433e-32 1.12914986e-42] [-1.12712487e-31 1.88643524e-10 -9.62801092e-28] [-5.13688744e-47 -1.88643524e-10 9.62801092e-28] [ 1.88643524e-10 5.63562433e-32 -1.12915043e-42] [-1.88643524e-10 5.63562433e-32 1.12914986e-42] [-1.12712487e-31 1.88643524e-10 -9.62801092e-28] [-5.13688744e-47 -1.88643524e-10 9.62801092e-28] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.67635833e-11 3.67635833e-11 -2.73627885e-11 -8.31010144e-27 -1.23010480e-34 3.37137692e-51] energy per atom = -1.030630540936639 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0