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 13:34:43 -322.828101 0.5930 BFGS: 1 13:34:43 -322.864663 0.5897 BFGS: 2 13:34:43 -323.051737 0.5681 BFGS: 3 13:34:43 -323.198523 0.5438 BFGS: 4 13:34:43 -323.311446 0.5265 BFGS: 5 13:34:43 -323.397083 0.5108 BFGS: 6 13:34:43 -323.462358 0.4937 BFGS: 7 13:34:43 -323.514467 0.4755 BFGS: 8 13:34:43 -323.560225 0.4565 BFGS: 9 13:34:43 -323.604932 0.4370 BFGS: 10 13:34:43 -323.651694 0.4169 BFGS: 11 13:34:43 -323.701559 0.3967 BFGS: 12 13:34:43 -323.754545 0.3765 BFGS: 13 13:34:44 -323.810089 0.3563 BFGS: 14 13:34:44 -323.867227 0.3362 BFGS: 15 13:34:44 -323.924749 0.3161 BFGS: 16 13:34:44 -323.981338 0.2960 BFGS: 17 13:34:44 -324.035722 0.2758 BFGS: 18 13:34:44 -324.086690 0.2554 BFGS: 19 13:34:44 -324.133343 0.2347 BFGS: 20 13:34:44 -324.175068 0.2136 BFGS: 21 13:34:44 -324.211662 0.2227 BFGS: 22 13:34:44 -324.243476 0.2526 BFGS: 23 13:34:44 -324.271693 0.2729 BFGS: 24 13:34:44 -324.298792 0.2761 BFGS: 25 13:34:44 -324.329260 0.2449 BFGS: 26 13:34:44 -324.359294 0.1687 BFGS: 27 13:34:44 -324.385126 0.1069 BFGS: 28 13:34:44 -324.396322 0.1149 BFGS: 29 13:34:44 -324.401856 0.1162 BFGS: 30 13:34:44 -324.408155 0.1095 BFGS: 31 13:34:45 -324.417301 0.0904 BFGS: 32 13:34:45 -324.425809 0.0698 BFGS: 33 13:34:45 -324.434717 0.0590 BFGS: 34 13:34:45 -324.443758 0.0754 BFGS: 35 13:34:45 -324.449034 0.0812 BFGS: 36 13:34:45 -324.452965 0.0698 BFGS: 37 13:34:45 -324.455196 0.0489 BFGS: 38 13:34:45 -324.456580 0.0362 BFGS: 39 13:34:46 -324.457630 0.0338 BFGS: 40 13:34:46 -324.458264 0.0276 BFGS: 41 13:34:46 -324.458582 0.0224 BFGS: 42 13:34:46 -324.458831 0.0251 BFGS: 43 13:34:46 -324.459169 0.0273 BFGS: 44 13:34:46 -324.459554 0.0271 BFGS: 45 13:34:46 -324.459833 0.0244 BFGS: 46 13:34:46 -324.459994 0.0233 BFGS: 47 13:34:46 -324.460162 0.0258 BFGS: 48 13:34:46 -324.460516 0.0290 BFGS: 49 13:34:46 -324.461222 0.0326 BFGS: 50 13:34:46 -324.462339 0.0348 BFGS: 51 13:34:46 -324.463403 0.0329 BFGS: 52 13:34:46 -324.463947 0.0287 BFGS: 53 13:34:46 -324.464185 0.0260 BFGS: 54 13:34:46 -324.464422 0.0242 BFGS: 55 13:34:46 -324.464780 0.0236 BFGS: 56 13:34:46 -324.465151 0.0251 BFGS: 57 13:34:46 -324.465391 0.0278 BFGS: 58 13:34:47 -324.465538 0.0299 BFGS: 59 13:34:47 -324.465723 0.0315 BFGS: 60 13:34:48 -324.466071 0.0326 BFGS: 61 13:34:49 -324.466637 0.0320 BFGS: 62 13:34:50 -324.467337 0.0362 BFGS: 63 13:34:50 -324.468013 0.0413 BFGS: 64 13:34:50 -324.468700 0.0378 BFGS: 65 13:34:51 -324.469612 0.0263 BFGS: 66 13:34:51 -324.470723 0.0210 BFGS: 67 13:34:51 -324.471710 0.0180 BFGS: 68 13:34:52 -324.472210 0.0161 BFGS: 69 13:34:52 -324.472450 0.0153 BFGS: 70 13:34:52 -324.472719 0.0145 BFGS: 71 13:34:53 -324.473110 0.0143 BFGS: 72 13:34:54 -324.473531 0.0149 BFGS: 73 13:34:55 -324.473834 0.0169 BFGS: 74 13:34:55 -324.474049 0.0178 BFGS: 75 13:34:55 -324.474311 0.0167 BFGS: 76 13:34:55 -324.474681 0.0129 BFGS: 77 13:34:55 -324.475001 0.0069 BFGS: 78 13:34:56 -324.475120 0.0027 BFGS: 79 13:34:56 -324.475136 0.0011 BFGS: 80 13:34:56 -324.475137 0.0009 BFGS: 81 13:34:57 -324.475138 0.0008 BFGS: 82 13:34:57 -324.475139 0.0005 BFGS: 83 13:34:57 -324.475139 0.0005 BFGS: 84 13:34:58 -324.475140 0.0004 BFGS: 85 13:34:58 -324.475140 0.0004 BFGS: 86 13:34:58 -324.475140 0.0004 BFGS: 87 13:34:58 -324.475140 0.0004 BFGS: 88 13:34:58 -324.475140 0.0003 BFGS: 89 13:34:58 -324.475140 0.0003 BFGS: 90 13:34:58 -324.475140 0.0003 BFGS: 91 13:34:59 -324.475140 0.0003 BFGS: 92 13:34:59 -324.475140 0.0003 BFGS: 93 13:34:59 -324.475140 0.0003 BFGS: 94 13:34:59 -324.475140 0.0003 BFGS: 95 13:34:59 -324.475140 0.0003 BFGS: 96 13:34:59 -324.475140 0.0003 BFGS: 97 13:34:59 -324.475141 0.0002 BFGS: 98 13:34:59 -324.475141 0.0001 BFGS: 99 13:35:00 -324.475141 0.0000 BFGS: 100 13:35:00 -324.475141 0.0000 BFGS: 101 13:35:00 -324.475141 0.0000 BFGS: 102 13:35:00 -324.475141 0.0000 Minimization converged after 102 steps. Maximum force component: 1.0046093728492515e-09 eV/Angstrom Maximum stress component: 1.1958238416080332e-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 = [[4.46200999e-33 4.01188300e-01 9.12096099e-02] [5.53572690e-33 9.88117004e-02 5.91209610e-01] [0.00000000e+00 9.01188300e-01 4.08790390e-01] [0.00000000e+00 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] [7.50191122e-69 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] [3.35322029e-33 1.94168721e-01 2.94393913e-01] [2.35564167e-34 3.05831279e-01 7.94393913e-01] [0.00000000e+00 6.94168721e-01 2.05606087e-01] [0.00000000e+00 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([[12.360870583788367, -2.0689088453062476e-37, 0.0], [8.509065744147687e-37, 9.223584003807622, 0.0], [0.0, 0.0, 9.246444866435475]]) forces = [[-1.52359493e-31 7.47807194e-10 6.41714752e-10] [ 1.52359493e-31 -7.47807194e-10 6.41714752e-10] [ 6.89877230e-47 7.47807194e-10 -6.41714752e-10] [-6.89877230e-47 -7.47807194e-10 -6.41714752e-10] [-1.52359493e-31 7.47807194e-10 6.41714752e-10] [ 1.52359493e-31 -7.47807194e-10 6.41714752e-10] [ 6.89877230e-47 7.47807194e-10 -6.41714752e-10] [-6.89877230e-47 -7.47807194e-10 -6.41714752e-10] [ 2.98796255e-10 5.10712999e-10 4.95661401e-10] [-2.98796255e-10 -5.10712999e-10 4.95661401e-10] [-2.98796255e-10 5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 -5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 5.10712999e-10 4.95661401e-10] [-2.98796255e-10 -5.10712999e-10 4.95661401e-10] [-2.98796255e-10 5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 -5.10712999e-10 -4.95661401e-10] [-2.98796255e-10 -5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 -5.10712999e-10 4.95661401e-10] [-2.98796255e-10 5.10712999e-10 4.95661401e-10] [-2.98796255e-10 -5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 5.10712999e-10 -4.95661401e-10] [ 2.98796255e-10 -5.10712999e-10 4.95661401e-10] [-2.98796255e-10 5.10712999e-10 4.95661401e-10] [ 2.46691670e-10 -5.92925958e-11 1.28746698e-10] [-2.46691670e-10 5.92925958e-11 1.28746698e-10] [-2.46691670e-10 -5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 -5.92925958e-11 1.28746698e-10] [-2.46691670e-10 5.92925958e-11 1.28746698e-10] [-2.46691670e-10 -5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 5.92925958e-11 -1.28746698e-10] [-2.46691670e-10 5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 -5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 5.92925958e-11 1.28746698e-10] [-2.46691670e-10 -5.92925958e-11 1.28746698e-10] [-2.46691670e-10 5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 -5.92925958e-11 -1.28746698e-10] [ 2.46691670e-10 5.92925958e-11 1.28746698e-10] [-2.46691670e-10 -5.92925958e-11 1.28746698e-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] [-1.33520149e-10 -2.84223626e-32 0.00000000e+00] [ 1.33520149e-10 -2.23480227e-48 0.00000000e+00] [-1.33520149e-10 2.23480227e-48 0.00000000e+00] [ 1.33520149e-10 -2.23480227e-48 0.00000000e+00] [ 1.33520149e-10 -2.23480227e-48 0.00000000e+00] [-1.33520149e-10 2.23480227e-48 0.00000000e+00] [ 1.33520149e-10 -2.23480227e-48 0.00000000e+00] [-1.33520149e-10 2.23480227e-48 0.00000000e+00] [-8.49640845e-47 -9.20986386e-10 0.00000000e+00] [ 6.09437972e-31 9.20986386e-10 5.69856162e-32] [-8.49640845e-47 -9.20986386e-10 0.00000000e+00] [ 1.52359493e-31 9.20986386e-10 -8.54784242e-32] [ 8.49640845e-47 9.20986386e-10 1.13971232e-31] [ 1.52359493e-31 -9.20986386e-10 0.00000000e+00] [-1.14269620e-31 9.20986386e-10 4.55884929e-31] [-8.49640845e-47 -9.20986386e-10 0.00000000e+00] [-9.26785856e-47 -1.00460937e-09 -6.60299016e-10] [ 9.26785856e-47 1.00460937e-09 -6.60299016e-10] [-3.04718986e-31 -1.00460937e-09 6.60299016e-10] [ 1.52359493e-31 1.00460937e-09 6.60299016e-10] [ 3.80898733e-32 -1.00460937e-09 -6.60299016e-10] [ 9.26785856e-47 1.00460937e-09 -6.60299016e-10] [-1.52359493e-31 -1.00460937e-09 6.60299016e-10] [ 4.18988606e-31 1.00460937e-09 6.60299016e-10]] stress = [-1.19582384e-11 -7.67940349e-12 7.18562999e-12 0.00000000e+00 0.00000000e+00 -1.72978320e-33] energy per atom = -4.771693247506625 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0