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 12:40:06 -19.510256 1.0244 BFGS: 1 12:40:06 -19.556853 1.0246 BFGS: 2 12:40:06 -19.715602 1.0251 BFGS: 3 12:40:06 -19.873668 1.0251 BFGS: 4 12:40:06 -20.030934 1.0246 BFGS: 5 12:40:06 -20.187297 1.0235 BFGS: 6 12:40:06 -20.342598 1.0219 BFGS: 7 12:40:06 -20.496716 1.0197 BFGS: 8 12:40:06 -20.649538 1.0170 BFGS: 9 12:40:06 -20.800984 1.0145 BFGS: 10 12:40:06 -20.951027 1.0111 BFGS: 11 12:40:06 -21.099467 1.0065 BFGS: 12 12:40:06 -21.246164 1.0012 BFGS: 13 12:40:06 -21.391109 0.9956 BFGS: 14 12:40:06 -21.534129 0.9891 BFGS: 15 12:40:06 -21.675152 0.9819 BFGS: 16 12:40:06 -21.814064 0.9737 BFGS: 17 12:40:06 -21.950803 0.9648 BFGS: 18 12:40:06 -22.085311 0.9552 BFGS: 19 12:40:06 -22.217544 0.9447 BFGS: 20 12:40:07 -22.347470 0.9334 BFGS: 21 12:40:07 -22.475074 0.9216 BFGS: 22 12:40:07 -22.600350 0.9087 BFGS: 23 12:40:07 -22.723331 0.8951 BFGS: 24 12:40:07 -22.844037 0.8809 BFGS: 25 12:40:07 -22.962486 0.8657 BFGS: 26 12:40:07 -23.078727 0.8495 BFGS: 27 12:40:07 -23.192797 0.8326 BFGS: 28 12:40:07 -23.304762 0.8148 BFGS: 29 12:40:07 -23.414701 0.7963 BFGS: 30 12:40:07 -23.522711 0.7769 BFGS: 31 12:40:07 -23.628883 0.7568 BFGS: 32 12:40:07 -23.733316 0.7358 BFGS: 33 12:40:07 -23.836120 0.7149 BFGS: 34 12:40:07 -23.937407 0.6928 BFGS: 35 12:40:07 -24.037267 0.6697 BFGS: 36 12:40:07 -24.135766 0.6455 BFGS: 37 12:40:07 -24.233015 0.6207 BFGS: 38 12:40:08 -24.329126 0.5950 BFGS: 39 12:40:08 -24.424149 0.5685 BFGS: 40 12:40:08 -24.518159 0.5412 BFGS: 41 12:40:08 -24.611362 0.5148 BFGS: 42 12:40:08 -24.703714 0.5201 BFGS: 43 12:40:08 -24.795235 0.5348 BFGS: 44 12:40:08 -24.886001 0.5483 BFGS: 45 12:40:08 -24.976134 0.5614 BFGS: 46 12:40:08 -25.065518 0.5729 BFGS: 47 12:40:08 -25.154251 0.5832 BFGS: 48 12:40:08 -25.242281 0.5921 BFGS: 49 12:40:08 -25.329571 0.5994 BFGS: 50 12:40:08 -25.416079 0.6048 BFGS: 51 12:40:08 -25.501814 0.6079 BFGS: 52 12:40:08 -25.586637 0.6091 BFGS: 53 12:40:08 -25.670475 0.6078 BFGS: 54 12:40:08 -25.752967 0.6106 BFGS: 55 12:40:09 -25.833987 0.6124 BFGS: 56 12:40:09 -25.913430 0.6121 BFGS: 57 12:40:09 -25.991058 0.6095 BFGS: 58 12:40:09 -26.066667 0.6041 BFGS: 59 12:40:09 -26.140012 0.5956 BFGS: 60 12:40:09 -26.210844 0.5833 BFGS: 61 12:40:09 -26.278816 0.5664 BFGS: 62 12:40:09 -26.343610 0.5439 BFGS: 63 12:40:09 -26.405033 0.5139 BFGS: 64 12:40:09 -26.463079 0.4729 BFGS: 65 12:40:09 -26.518305 0.4135 BFGS: 66 12:40:09 -26.574898 0.3161 BFGS: 67 12:40:09 -26.620663 0.3114 BFGS: 68 12:40:09 -26.689651 0.2416 BFGS: 69 12:40:09 -26.723809 0.1747 BFGS: 70 12:40:09 -26.743053 0.1120 BFGS: 71 12:40:10 -26.750385 0.1673 BFGS: 72 12:40:10 -26.751351 0.1717 BFGS: 73 12:40:10 -26.755108 0.1735 BFGS: 74 12:40:10 -26.758872 0.1609 BFGS: 75 12:40:10 -26.762751 0.1330 BFGS: 76 12:40:10 -26.765620 0.1043 BFGS: 77 12:40:10 -26.768501 0.1090 BFGS: 78 12:40:10 -26.773072 0.1191 BFGS: 79 12:40:10 -26.778761 0.1146 BFGS: 80 12:40:10 -26.785382 0.0956 BFGS: 81 12:40:10 -26.792056 0.0608 BFGS: 82 12:40:10 -26.795831 0.0220 BFGS: 83 12:40:10 -26.796326 0.0103 BFGS: 84 12:40:10 -26.796390 0.0025 BFGS: 85 12:40:10 -26.796394 0.0003 BFGS: 86 12:40:10 -26.796394 0.0000 BFGS: 87 12:40:10 -26.796394 0.0000 BFGS: 88 12:40:10 -26.796394 0.0000 BFGS: 89 12:40:10 -26.796394 0.0000 BFGS: 90 12:40:10 -26.796394 0.0000 BFGS: 91 12:40:11 -26.796394 0.0000 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