element(s): ['Cu', 'Zr'] AFLOW prototype label: A10B7_oC68_64_f2g_adef Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7444', '0.73436961', '0.73651957', '0.69042391', '0.229515', '0.39415928', '0.10062714', '0.1897724', '0.30366306', '0.35551463', '0.47559269', '0.20499853', '0.14478864', '0.20513907', '0.0081344611'] model name: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0. 0.39415928 0.10062714] [0.85551463 0.97559269 0.20499853] [0.64478864 0.70513907 0.00813446] [0. 0. 0. ] [0.69042391 0. 0. ] [0.25 0.229515 0.25 ] [0. 0.1897724 0.30366306]] spacegroup = 64 cell = [[12.7444, 0, 0], [0, 9.3591, 0], [0, 0, 9.3865]] ========================================= Step Time Energy fmax BFGS: 0 14:44:02 -322.828101 0.5930 BFGS: 1 14:44:02 -322.864663 0.5897 BFGS: 2 14:44:02 -323.051737 0.5681 BFGS: 3 14:44:02 -323.198523 0.5438 BFGS: 4 14:44:02 -323.311446 0.5265 BFGS: 5 14:44:03 -323.397083 0.5108 BFGS: 6 14:44:03 -323.462358 0.4937 BFGS: 7 14:44:03 -323.514467 0.4755 BFGS: 8 14:44:03 -323.560225 0.4565 BFGS: 9 14:44:03 -323.604932 0.4370 BFGS: 10 14:44:03 -323.651694 0.4169 BFGS: 11 14:44:03 -323.701559 0.3967 BFGS: 12 14:44:03 -323.754545 0.3765 BFGS: 13 14:44:03 -323.810089 0.3563 BFGS: 14 14:44:03 -323.867227 0.3362 BFGS: 15 14:44:03 -323.924749 0.3161 BFGS: 16 14:44:03 -323.981338 0.2960 BFGS: 17 14:44:03 -324.035722 0.2758 BFGS: 18 14:44:03 -324.086690 0.2554 BFGS: 19 14:44:03 -324.133343 0.2347 BFGS: 20 14:44:03 -324.175068 0.2136 BFGS: 21 14:44:03 -324.211662 0.2227 BFGS: 22 14:44:03 -324.243476 0.2526 BFGS: 23 14:44:03 -324.271693 0.2729 BFGS: 24 14:44:03 -324.298792 0.2761 BFGS: 25 14:44:03 -324.329260 0.2449 BFGS: 26 14:44:03 -324.359294 0.1687 BFGS: 27 14:44:03 -324.385126 0.1069 BFGS: 28 14:44:03 -324.396322 0.1149 BFGS: 29 14:44:03 -324.401856 0.1162 BFGS: 30 14:44:03 -324.408155 0.1095 BFGS: 31 14:44:03 -324.417301 0.0904 BFGS: 32 14:44:03 -324.425809 0.0698 BFGS: 33 14:44:03 -324.434717 0.0590 BFGS: 34 14:44:03 -324.443758 0.0754 BFGS: 35 14:44:03 -324.449034 0.0812 BFGS: 36 14:44:03 -324.452965 0.0698 BFGS: 37 14:44:03 -324.455196 0.0489 BFGS: 38 14:44:03 -324.456580 0.0362 BFGS: 39 14:44:03 -324.457630 0.0338 BFGS: 40 14:44:03 -324.458264 0.0276 BFGS: 41 14:44:03 -324.458582 0.0224 BFGS: 42 14:44:03 -324.458831 0.0251 BFGS: 43 14:44:03 -324.459169 0.0273 BFGS: 44 14:44:03 -324.459554 0.0271 BFGS: 45 14:44:03 -324.459833 0.0244 BFGS: 46 14:44:03 -324.459994 0.0233 BFGS: 47 14:44:03 -324.460162 0.0258 BFGS: 48 14:44:03 -324.460516 0.0290 BFGS: 49 14:44:03 -324.461222 0.0326 BFGS: 50 14:44:03 -324.462339 0.0348 BFGS: 51 14:44:03 -324.463403 0.0329 BFGS: 52 14:44:03 -324.463947 0.0287 BFGS: 53 14:44:03 -324.464185 0.0260 BFGS: 54 14:44:03 -324.464422 0.0242 BFGS: 55 14:44:03 -324.464780 0.0236 BFGS: 56 14:44:03 -324.465151 0.0251 BFGS: 57 14:44:03 -324.465391 0.0278 BFGS: 58 14:44:03 -324.465538 0.0299 BFGS: 59 14:44:03 -324.465723 0.0315 BFGS: 60 14:44:03 -324.466071 0.0326 BFGS: 61 14:44:03 -324.466637 0.0320 BFGS: 62 14:44:03 -324.467337 0.0362 BFGS: 63 14:44:04 -324.468013 0.0413 BFGS: 64 14:44:04 -324.468700 0.0378 BFGS: 65 14:44:04 -324.469612 0.0263 BFGS: 66 14:44:04 -324.470723 0.0210 BFGS: 67 14:44:04 -324.471710 0.0180 BFGS: 68 14:44:04 -324.472210 0.0161 BFGS: 69 14:44:04 -324.472450 0.0153 BFGS: 70 14:44:04 -324.472719 0.0145 BFGS: 71 14:44:04 -324.473110 0.0143 BFGS: 72 14:44:04 -324.473531 0.0149 BFGS: 73 14:44:04 -324.473834 0.0169 BFGS: 74 14:44:04 -324.474049 0.0178 BFGS: 75 14:44:04 -324.474311 0.0167 BFGS: 76 14:44:04 -324.474681 0.0129 BFGS: 77 14:44:04 -324.475001 0.0069 BFGS: 78 14:44:04 -324.475120 0.0027 BFGS: 79 14:44:04 -324.475136 0.0011 BFGS: 80 14:44:04 -324.475137 0.0009 BFGS: 81 14:44:04 -324.475138 0.0008 BFGS: 82 14:44:04 -324.475139 0.0005 BFGS: 83 14:44:04 -324.475139 0.0005 BFGS: 84 14:44:04 -324.475140 0.0004 BFGS: 85 14:44:04 -324.475140 0.0004 BFGS: 86 14:44:04 -324.475140 0.0004 BFGS: 87 14:44:04 -324.475140 0.0004 BFGS: 88 14:44:04 -324.475140 0.0003 BFGS: 89 14:44:04 -324.475140 0.0003 BFGS: 90 14:44:04 -324.475140 0.0003 BFGS: 91 14:44:04 -324.475140 0.0003 BFGS: 92 14:44:04 -324.475140 0.0003 BFGS: 93 14:44:04 -324.475140 0.0003 BFGS: 94 14:44:04 -324.475140 0.0003 BFGS: 95 14:44:04 -324.475140 0.0003 BFGS: 96 14:44:04 -324.475140 0.0003 BFGS: 97 14:44:04 -324.475141 0.0002 BFGS: 98 14:44:04 -324.475141 0.0001 BFGS: 99 14:44:04 -324.475141 0.0000 BFGS: 100 14:44:04 -324.475141 0.0000 BFGS: 101 14:44:04 -324.475141 0.0000 BFGS: 102 14:44:04 -324.475141 0.0000 Minimization converged after 102 steps. Maximum force component: 1.0046043697983266e-09 eV/Angstrom Maximum stress component: 1.1958077917333641e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[1.73973164e-36 4.01188300e-01 9.12096099e-02] [0.00000000e+00 9.88117004e-02 5.91209610e-01] [5.61841243e-36 9.01188300e-01 4.08790390e-01] [2.09473251e-35 5.98811700e-01 9.08790390e-01] [5.00000000e-01 9.01188300e-01 9.12096099e-02] [5.00000000e-01 5.98811700e-01 5.91209610e-01] [5.00000000e-01 4.01188300e-01 4.08790390e-01] [5.00000000e-01 9.88117004e-02 9.08790390e-01] [8.60805258e-01 9.71654691e-01 2.16066114e-01] [1.39194742e-01 5.28345309e-01 7.16066114e-01] [1.39194742e-01 4.71654691e-01 2.83933886e-01] [8.60805258e-01 2.83453089e-02 7.83933886e-01] [3.60805258e-01 4.71654691e-01 2.16066114e-01] [6.39194742e-01 2.83453089e-02 7.16066114e-01] [6.39194742e-01 9.71654691e-01 2.83933886e-01] [3.60805258e-01 5.28345309e-01 7.83933886e-01] [1.39194742e-01 2.83453089e-02 7.83933886e-01] [8.60805258e-01 4.71654691e-01 2.83933886e-01] [8.60805258e-01 5.28345309e-01 7.16066114e-01] [1.39194742e-01 9.71654691e-01 2.16066114e-01] [6.39194742e-01 5.28345309e-01 7.83933886e-01] [3.60805258e-01 9.71654691e-01 2.83933886e-01] [3.60805258e-01 2.83453089e-02 7.16066114e-01] [6.39194742e-01 4.71654691e-01 2.16066114e-01] [6.40415211e-01 7.15765819e-01 5.67751438e-03] [3.59584789e-01 7.84234181e-01 5.05677514e-01] [3.59584789e-01 2.15765819e-01 4.94322486e-01] [6.40415211e-01 2.84234181e-01 9.94322486e-01] [1.40415211e-01 2.15765819e-01 5.67751438e-03] [8.59584789e-01 2.84234181e-01 5.05677514e-01] [8.59584789e-01 7.15765819e-01 4.94322486e-01] [1.40415211e-01 7.84234181e-01 9.94322486e-01] [3.59584789e-01 2.84234181e-01 9.94322486e-01] [6.40415211e-01 2.15765819e-01 4.94322486e-01] [6.40415211e-01 7.84234181e-01 5.05677514e-01] [3.59584789e-01 7.15765819e-01 5.67751438e-03] [8.59584789e-01 7.84234181e-01 9.94322486e-01] [1.40415211e-01 7.15765819e-01 4.94322486e-01] [1.40415211e-01 2.84234181e-01 5.05677514e-01] [8.59584789e-01 2.15765819e-01 5.67751438e-03] [0.00000000e+00 9.48999818e-17 1.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 9.48999818e-17 5.00000000e-01] [7.02483631e-01 9.48999818e-17 1.00000000e+00] [2.97516369e-01 5.00000000e-01 5.00000000e-01] [2.02483631e-01 5.00000000e-01 1.00000000e+00] [7.97516369e-01 9.48999818e-17 5.00000000e-01] [2.97516369e-01 9.48999818e-17 1.00000000e+00] [7.02483631e-01 5.00000000e-01 5.00000000e-01] [7.97516369e-01 5.00000000e-01 1.00000000e+00] [2.02483631e-01 9.48999818e-17 5.00000000e-01] [2.50000000e-01 2.26925662e-01 2.50000000e-01] [7.50000000e-01 2.73074338e-01 7.50000000e-01] [7.50000000e-01 7.26925662e-01 2.50000000e-01] [2.50000000e-01 7.73074338e-01 7.50000000e-01] [7.50000000e-01 7.73074338e-01 7.50000000e-01] [2.50000000e-01 7.26925662e-01 2.50000000e-01] [2.50000000e-01 2.73074338e-01 7.50000000e-01] [7.50000000e-01 2.26925662e-01 2.50000000e-01] [0.00000000e+00 1.94168721e-01 2.94393913e-01] [2.46762644e-37 3.05831279e-01 7.94393913e-01] [0.00000000e+00 6.94168721e-01 2.05606087e-01] [2.27041068e-37 8.05831279e-01 7.05606087e-01] [5.00000000e-01 6.94168721e-01 2.94393913e-01] [5.00000000e-01 8.05831279e-01 7.94393913e-01] [5.00000000e-01 1.94168721e-01 2.05606087e-01] [5.00000000e-01 3.05831279e-01 7.05606087e-01]] cellpar = Cell([[12.36087058378837, 1.2815347211258528e-37, 0.0], [1.1379216752446809e-36, 9.223584003807623, 0.0], [0.0, 0.0, 9.246444866435473]]) forces = [[-1.52359493e-31 7.47796831e-10 6.41720045e-10] [ 1.52359493e-31 -7.47796831e-10 6.41720045e-10] [-3.04718986e-31 7.47796831e-10 -6.41720045e-10] [ 1.52359493e-31 -7.47796831e-10 -6.41720045e-10] [-1.52359493e-31 7.47796831e-10 6.41720045e-10] [ 1.14269620e-31 -7.47796831e-10 6.41720045e-10] [-3.61853796e-31 7.47796831e-10 -6.41720045e-10] [ 2.28539240e-31 -7.47796831e-10 -6.41720045e-10] [ 2.98792888e-10 5.10707413e-10 4.95659271e-10] [-2.98792888e-10 -5.10707413e-10 4.95659271e-10] [-2.98792888e-10 5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 -5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 5.10707413e-10 4.95659271e-10] [-2.98792888e-10 -5.10707413e-10 4.95659271e-10] [-2.98792888e-10 5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 -5.10707413e-10 -4.95659271e-10] [-2.98792888e-10 -5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 -5.10707413e-10 4.95659271e-10] [-2.98792888e-10 5.10707413e-10 4.95659271e-10] [-2.98792888e-10 -5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 5.10707413e-10 -4.95659271e-10] [ 2.98792888e-10 -5.10707413e-10 4.95659271e-10] [-2.98792888e-10 5.10707413e-10 4.95659271e-10] [ 2.46690225e-10 -5.92958052e-11 1.28749681e-10] [-2.46690225e-10 5.92958052e-11 1.28749681e-10] [-2.46690225e-10 -5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 -5.92958052e-11 1.28749681e-10] [-2.46690225e-10 5.92958052e-11 1.28749681e-10] [-2.46690225e-10 -5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 5.92958052e-11 -1.28749681e-10] [-2.46690225e-10 5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 -5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 5.92958052e-11 1.28749681e-10] [-2.46690225e-10 -5.92958052e-11 1.28749681e-10] [-2.46690225e-10 5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 -5.92958052e-11 -1.28749681e-10] [ 2.46690225e-10 5.92958052e-11 1.28749681e-10] [-2.46690225e-10 -5.92958052e-11 1.28749681e-10] [ 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] [-1.33514069e-10 2.84223626e-32 0.00000000e+00] [ 1.33514069e-10 1.38423029e-48 0.00000000e+00] [-1.33514069e-10 -2.84223626e-32 0.00000000e+00] [ 1.33514069e-10 1.38423029e-48 2.27942465e-31] [ 1.33514069e-10 -2.84223626e-32 0.00000000e+00] [-1.33514069e-10 1.13689450e-31 0.00000000e+00] [ 1.33514069e-10 1.38423029e-48 0.00000000e+00] [-1.33514069e-10 1.13689450e-31 0.00000000e+00] [-3.04718986e-31 -9.20972232e-10 -9.11769858e-31] [ 3.48760402e-31 9.20972232e-10 -2.19038462e-31] [ 2.28539240e-31 -9.20972232e-10 0.00000000e+00] [ 1.52359493e-30 9.20972232e-10 -4.55884929e-31] [-4.57078479e-31 9.20972232e-10 -9.11769858e-31] [ 4.57078479e-31 -9.20972232e-10 0.00000000e+00] [-6.09437972e-31 9.20972232e-10 -5.69856162e-31] [-1.37123544e-30 -9.20972232e-10 -1.36765479e-30] [ 3.80898733e-32 -1.00460437e-09 -6.60299769e-10] [-9.52246832e-33 1.00460437e-09 -6.60299769e-10] [-1.04747152e-31 -1.00460437e-09 6.60299769e-10] [ 1.23938925e-46 1.00460437e-09 6.60299769e-10] [ 7.61797465e-32 -1.00460437e-09 -6.60299769e-10] [ 1.23938925e-46 1.00460437e-09 -6.60299769e-10] [ 9.52246832e-32 -1.00460437e-09 6.60299769e-10] [ 9.52246832e-32 1.00460437e-09 6.60299769e-10]] stress = [-1.19580779e-11 -7.67922530e-12 7.18569739e-12 0.00000000e+00 0.00000000e+00 9.47767781e-49] energy per atom = -4.771693247506624 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0