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 11:07:20 -322.828101 0.592990 BFGS: 1 11:07:20 -322.864663 0.589656 BFGS: 2 11:07:20 -323.051737 0.568051 BFGS: 3 11:07:20 -323.198523 0.543767 BFGS: 4 11:07:21 -323.311446 0.526535 BFGS: 5 11:07:21 -323.397083 0.510846 BFGS: 6 11:07:21 -323.462358 0.493720 BFGS: 7 11:07:21 -323.514467 0.475519 BFGS: 8 11:07:21 -323.560225 0.456532 BFGS: 9 11:07:21 -323.604932 0.436961 BFGS: 10 11:07:21 -323.651694 0.416950 BFGS: 11 11:07:21 -323.701559 0.396732 BFGS: 12 11:07:21 -323.754545 0.376484 BFGS: 13 11:07:21 -323.810089 0.356298 BFGS: 14 11:07:21 -323.867227 0.336198 BFGS: 15 11:07:21 -323.924749 0.316140 BFGS: 16 11:07:21 -323.981338 0.296038 BFGS: 17 11:07:21 -324.035722 0.275849 BFGS: 18 11:07:21 -324.086690 0.255389 BFGS: 19 11:07:21 -324.133343 0.234655 BFGS: 20 11:07:21 -324.175068 0.213643 BFGS: 21 11:07:21 -324.211662 0.222720 BFGS: 22 11:07:21 -324.243476 0.252583 BFGS: 23 11:07:21 -324.271693 0.272870 BFGS: 24 11:07:21 -324.298792 0.276144 BFGS: 25 11:07:21 -324.329260 0.244879 BFGS: 26 11:07:21 -324.359294 0.168654 BFGS: 27 11:07:21 -324.385126 0.106927 BFGS: 28 11:07:21 -324.396322 0.114887 BFGS: 29 11:07:21 -324.401856 0.116185 BFGS: 30 11:07:21 -324.408155 0.109492 BFGS: 31 11:07:22 -324.417301 0.090444 BFGS: 32 11:07:22 -324.425809 0.069764 BFGS: 33 11:07:22 -324.434717 0.058992 BFGS: 34 11:07:22 -324.443758 0.075431 BFGS: 35 11:07:22 -324.449034 0.081211 BFGS: 36 11:07:22 -324.452965 0.069756 BFGS: 37 11:07:22 -324.455196 0.048950 BFGS: 38 11:07:22 -324.456580 0.036171 BFGS: 39 11:07:22 -324.457630 0.033773 BFGS: 40 11:07:22 -324.458264 0.027638 BFGS: 41 11:07:22 -324.458582 0.022423 BFGS: 42 11:07:22 -324.458831 0.025106 BFGS: 43 11:07:22 -324.459169 0.027329 BFGS: 44 11:07:22 -324.459554 0.027115 BFGS: 45 11:07:22 -324.459833 0.024426 BFGS: 46 11:07:22 -324.459994 0.023291 BFGS: 47 11:07:22 -324.460162 0.025765 BFGS: 48 11:07:22 -324.460516 0.028971 BFGS: 49 11:07:22 -324.461222 0.032582 BFGS: 50 11:07:22 -324.462339 0.034765 BFGS: 51 11:07:22 -324.463403 0.032908 BFGS: 52 11:07:22 -324.463947 0.028738 BFGS: 53 11:07:22 -324.464185 0.025956 BFGS: 54 11:07:23 -324.464422 0.024238 BFGS: 55 11:07:23 -324.464780 0.023582 BFGS: 56 11:07:23 -324.465151 0.025103 BFGS: 57 11:07:23 -324.465391 0.027848 BFGS: 58 11:07:23 -324.465538 0.029886 BFGS: 59 11:07:23 -324.465723 0.031462 BFGS: 60 11:07:23 -324.466071 0.032583 BFGS: 61 11:07:23 -324.466637 0.032009 BFGS: 62 11:07:23 -324.467337 0.036237 BFGS: 63 11:07:23 -324.468013 0.041321 BFGS: 64 11:07:23 -324.468700 0.037789 BFGS: 65 11:07:23 -324.469612 0.026311 BFGS: 66 11:07:23 -324.470723 0.020968 BFGS: 67 11:07:23 -324.471710 0.018033 BFGS: 68 11:07:23 -324.472210 0.016105 BFGS: 69 11:07:23 -324.472450 0.015340 BFGS: 70 11:07:23 -324.472719 0.014503 BFGS: 71 11:07:23 -324.473110 0.014303 BFGS: 72 11:07:23 -324.473531 0.014915 BFGS: 73 11:07:23 -324.473834 0.016878 BFGS: 74 11:07:23 -324.474049 0.017751 BFGS: 75 11:07:23 -324.474311 0.016733 BFGS: 76 11:07:23 -324.474681 0.012948 BFGS: 77 11:07:23 -324.475001 0.006892 BFGS: 78 11:07:23 -324.475120 0.002661 BFGS: 79 11:07:23 -324.475136 0.001050 BFGS: 80 11:07:23 -324.475137 0.000873 BFGS: 81 11:07:23 -324.475138 0.000761 BFGS: 82 11:07:23 -324.475139 0.000491 BFGS: 83 11:07:23 -324.475139 0.000451 BFGS: 84 11:07:23 -324.475140 0.000406 BFGS: 85 11:07:23 -324.475140 0.000388 BFGS: 86 11:07:23 -324.475140 0.000374 BFGS: 87 11:07:24 -324.475140 0.000352 BFGS: 88 11:07:24 -324.475140 0.000333 BFGS: 89 11:07:24 -324.475140 0.000328 BFGS: 90 11:07:24 -324.475140 0.000332 BFGS: 91 11:07:24 -324.475140 0.000335 BFGS: 92 11:07:24 -324.475140 0.000339 BFGS: 93 11:07:24 -324.475140 0.000339 BFGS: 94 11:07:24 -324.475140 0.000325 BFGS: 95 11:07:24 -324.475140 0.000275 BFGS: 96 11:07:24 -324.475140 0.000314 BFGS: 97 11:07:24 -324.475141 0.000208 BFGS: 98 11:07:24 -324.475141 0.000061 BFGS: 99 11:07:24 -324.475141 0.000005 BFGS: 100 11:07:24 -324.475141 0.000001 BFGS: 101 11:07:24 -324.475141 0.000000 BFGS: 102 11:07:24 -324.475141 0.000000 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