element(s): ['Cu', 'Zr'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3066', '0.20977829', '0.80982623'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Zr', 'Zr'] representative atom coordinates = [[0.33477829 0.33477829 0.33477829] [0.125 0.125 0.125 ] [0.31517377 0. 0. ]] spacegroup = 227 cell = [[12.3066, 0, 0], [0, 12.3066, 0], [0, 0, 12.3066]] ========================================= Step Time Energy fmax BFGS: 0 17:19:57 -1714.222763 52.7842 BFGS: 1 17:19:58 -1729.971368 51.7241 BFGS: 2 17:19:58 -1740.164124 50.8862 BFGS: 3 17:19:58 -1748.597087 50.1234 BFGS: 4 17:19:59 -1756.509259 49.3823 BFGS: 5 17:19:59 -1764.158267 48.6538 BFGS: 6 17:19:59 -1771.643005 47.9340 BFGS: 7 17:19:59 -1778.997312 47.2216 BFGS: 8 17:20:00 -1786.235015 46.5162 BFGS: 9 17:20:00 -1793.361994 45.8175 BFGS: 10 17:20:00 -1800.381156 45.1254 BFGS: 11 17:20:00 -1807.294245 44.4398 BFGS: 12 17:20:00 -1814.102541 43.7606 BFGS: 13 17:20:00 -1820.807133 43.0878 BFGS: 14 17:20:01 -1827.409032 42.4213 BFGS: 15 17:20:01 -1833.911543 41.7846 BFGS: 16 17:20:01 -1840.305482 41.1367 BFGS: 17 17:20:01 -1846.604378 40.4948 BFGS: 18 17:20:01 -1852.808532 39.8530 BFGS: 19 17:20:02 -1858.916060 39.2171 BFGS: 20 17:20:02 -1864.926833 38.5872 BFGS: 21 17:20:02 -1870.841580 37.9633 BFGS: 22 17:20:02 -1876.661107 37.3452 BFGS: 23 17:20:02 -1882.386265 36.7330 BFGS: 24 17:20:02 -1888.019392 36.1384 BFGS: 25 17:20:03 -1893.558170 35.5377 BFGS: 26 17:20:03 -1899.006543 34.9544 BFGS: 27 17:20:03 -1904.363630 34.3651 BFGS: 28 17:20:03 -1909.632155 33.7813 BFGS: 29 17:20:03 -1914.812135 33.2030 BFGS: 30 17:20:03 -1919.904037 32.6302 BFGS: 31 17:20:04 -1924.908516 32.0628 BFGS: 32 17:20:04 -1929.826312 31.5009 BFGS: 33 17:20:04 -1934.658200 30.9443 BFGS: 34 17:20:04 -1939.404969 30.3930 BFGS: 35 17:20:05 -1944.067410 29.8469 BFGS: 36 17:20:05 -1948.646312 29.3061 BFGS: 37 17:20:05 -1953.142460 28.7705 BFGS: 38 17:20:05 -1957.556632 28.2399 BFGS: 39 17:20:06 -1961.889601 27.7145 BFGS: 40 17:20:06 -1966.142132 27.1941 BFGS: 41 17:20:06 -1970.315330 26.6826 BFGS: 42 17:20:06 -1974.410754 26.1721 BFGS: 43 17:20:07 -1978.427516 25.6665 BFGS: 44 17:20:07 -1982.366635 25.1658 BFGS: 45 17:20:07 -1986.228949 24.6700 BFGS: 46 17:20:08 -1990.015233 24.1789 BFGS: 47 17:20:08 -1993.726234 23.6926 BFGS: 48 17:20:08 -1997.362678 23.2109 BFGS: 49 17:20:09 -2000.925281 22.7340 BFGS: 50 17:20:09 -2004.414751 22.2616 BFGS: 51 17:20:09 -2007.831784 21.7938 BFGS: 52 17:20:09 -2011.177516 21.3480 BFGS: 53 17:20:10 -2014.451532 20.8893 BFGS: 54 17:20:10 -2017.656352 20.4350 BFGS: 55 17:20:10 -2020.792194 19.9851 BFGS: 56 17:20:11 -2023.859413 19.5396 BFGS: 57 17:20:11 -2026.858485 19.0984 BFGS: 58 17:20:11 -2029.789961 18.6616 BFGS: 59 17:20:12 -2032.654432 18.2290 BFGS: 60 17:20:12 -2035.452509 17.8006 BFGS: 61 17:20:12 -2038.184812 17.3765 BFGS: 62 17:20:13 -2040.852186 16.9612 BFGS: 63 17:20:13 -2043.456195 16.5454 BFGS: 64 17:20:14 -2045.995950 16.1336 BFGS: 65 17:20:14 -2048.472536 15.7353 BFGS: 66 17:20:14 -2050.886299 15.3316 BFGS: 67 17:20:14 -2053.238574 14.9319 BFGS: 68 17:20:15 -2055.529628 14.5361 BFGS: 69 17:20:15 -2057.759924 14.1443 BFGS: 70 17:20:15 -2059.930024 13.7569 BFGS: 71 17:20:15 -2062.040978 13.3728 BFGS: 72 17:20:16 -2064.092618 12.9925 BFGS: 73 17:20:16 -2066.085608 12.6160 BFGS: 74 17:20:16 -2068.020561 12.2432 BFGS: 75 17:20:16 -2069.898063 11.8742 BFGS: 76 17:20:16 -2071.718689 11.5089 BFGS: 77 17:20:17 -2073.483001 11.1472 BFGS: 78 17:20:17 -2075.191555 10.7891 BFGS: 79 17:20:17 -2076.845715 10.4440 BFGS: 80 17:20:17 -2078.446426 10.0931 BFGS: 81 17:20:17 -2079.992745 9.7457 BFGS: 82 17:20:18 -2081.485330 9.4019 BFGS: 83 17:20:18 -2082.924771 9.0615 BFGS: 84 17:20:18 -2084.314115 8.7473 BFGS: 85 17:20:18 -2085.653090 8.4230 BFGS: 86 17:20:18 -2086.942377 8.0927 BFGS: 87 17:20:19 -2088.180289 7.7715 BFGS: 88 17:20:19 -2089.368187 7.4479 BFGS: 89 17:20:19 -2090.505995 7.1276 BFGS: 90 17:20:19 -2091.594212 6.8106 BFGS: 91 17:20:19 -2092.633348 6.4968 BFGS: 92 17:20:20 -2093.623903 6.1862 BFGS: 93 17:20:20 -2094.566375 5.8789 BFGS: 94 17:20:20 -2095.461251 5.5746 BFGS: 95 17:20:21 -2096.309013 5.2736 BFGS: 96 17:20:21 -2097.110134 4.9756 BFGS: 97 17:20:21 -2097.865086 4.6807 BFGS: 98 17:20:22 -2098.574333 4.3888 BFGS: 99 17:20:22 -2099.238333 4.1000 BFGS: 100 17:20:22 -2099.857544 3.8142 BFGS: 101 17:20:22 -2100.432415 3.5314 BFGS: 102 17:20:22 -2100.963393 3.2515 BFGS: 103 17:20:22 -2101.450922 2.9746 BFGS: 104 17:20:23 -2101.895438 2.7005 BFGS: 105 17:20:23 -2102.297377 2.4293 BFGS: 106 17:20:23 -2102.657167 2.1610 BFGS: 107 17:20:23 -2102.975342 1.9002 BFGS: 108 17:20:24 -2103.252665 1.6375 BFGS: 109 17:20:24 -2103.489159 1.3775 BFGS: 110 17:20:24 -2103.685217 1.1204 BFGS: 111 17:20:24 -2103.841235 0.8660 BFGS: 112 17:20:24 -2103.957605 0.6143 BFGS: 113 17:20:25 -2104.034713 0.3653 BFGS: 114 17:20:25 -2104.072936 0.1191 BFGS: 115 17:20:25 -2104.077576 0.0030 BFGS: 116 17:20:26 -2104.077578 0.0021 BFGS: 117 17:20:26 -2104.077579 0.0006 BFGS: 118 17:20:26 -2104.077579 0.0002 BFGS: 119 17:20:26 -2104.077579 0.0000 BFGS: 120 17:20:26 -2104.077579 0.0000 BFGS: 121 17:20:27 -2104.077579 0.0000 BFGS: 122 17:20:27 -2104.077579 0.0000 BFGS: 123 17:20:27 -2104.077579 0.0000 BFGS: 124 17:20:27 -2104.077579 0.0000 BFGS: 125 17:20:28 -2104.077579 0.0000 Minimization converged after 125 steps. Maximum force component: 2.3291859046232707e-09 eV/Angstrom Maximum stress component: 9.452846390666274e-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', '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', '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', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[3.39640216e-01 3.39640216e-01 3.39640216e-01] [6.60359784e-01 1.60359784e-01 8.39640216e-01] [1.60359784e-01 8.39640216e-01 6.60359784e-01] [8.39640216e-01 6.60359784e-01 1.60359784e-01] [8.96402163e-02 5.89640216e-01 4.10359784e-01] [9.10359784e-01 9.10359784e-01 9.10359784e-01] [5.89640216e-01 4.10359784e-01 8.96402163e-02] [4.10359784e-01 8.96402163e-02 5.89640216e-01] [5.89640216e-01 8.96402163e-02 4.10359784e-01] [8.96402163e-02 4.10359784e-01 5.89640216e-01] [4.10359784e-01 5.89640216e-01 8.96402163e-02] [1.60359784e-01 6.60359784e-01 8.39640216e-01] [6.60359784e-01 8.39640216e-01 1.60359784e-01] [8.39640216e-01 1.60359784e-01 6.60359784e-01] [3.39640216e-01 8.39640216e-01 8.39640216e-01] [6.60359784e-01 6.60359784e-01 3.39640216e-01] [1.60359784e-01 3.39640216e-01 1.60359784e-01] [8.96402163e-02 8.96402163e-02 9.10359784e-01] [9.10359784e-01 4.10359784e-01 4.10359784e-01] [5.89640216e-01 9.10359784e-01 5.89640216e-01] [5.89640216e-01 5.89640216e-01 9.10359784e-01] [8.96402163e-02 9.10359784e-01 8.96402163e-02] [1.60359784e-01 1.60359784e-01 3.39640216e-01] [6.60359784e-01 3.39640216e-01 6.60359784e-01] [8.39640216e-01 3.39640216e-01 8.39640216e-01] [3.39640216e-01 6.60359784e-01 6.60359784e-01] [4.10359784e-01 9.10359784e-01 4.10359784e-01] [9.10359784e-01 8.96402163e-02 8.96402163e-02] [9.10359784e-01 5.89640216e-01 5.89640216e-01] [3.39640216e-01 1.60359784e-01 1.60359784e-01] [8.39640216e-01 8.39640216e-01 3.39640216e-01] [4.10359784e-01 4.10359784e-01 9.10359784e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.12772771e-01 2.16512705e-16 2.16512705e-16] [6.87227229e-01 5.00000000e-01 5.00000000e-01] [1.87227229e-01 5.00000000e-01 2.16512705e-16] [8.12772771e-01 2.16512705e-16 5.00000000e-01] [2.16512705e-16 3.12772771e-01 2.16512705e-16] [5.00000000e-01 6.87227229e-01 5.00000000e-01] [2.16512705e-16 1.87227229e-01 5.00000000e-01] [5.00000000e-01 8.12772771e-01 2.16512705e-16] [2.16512705e-16 2.16512705e-16 3.12772771e-01] [5.00000000e-01 5.00000000e-01 6.87227229e-01] [5.00000000e-01 2.16512705e-16 1.87227229e-01] [2.16512705e-16 5.00000000e-01 8.12772771e-01] [7.50000000e-01 5.62772771e-01 7.50000000e-01] [2.50000000e-01 9.37227229e-01 2.50000000e-01] [2.50000000e-01 4.37227229e-01 7.50000000e-01] [7.50000000e-01 6.27727708e-02 2.50000000e-01] [6.27727708e-02 2.50000000e-01 7.50000000e-01] [4.37227229e-01 7.50000000e-01 2.50000000e-01] [9.37227229e-01 2.50000000e-01 2.50000000e-01] [5.62772771e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.37227229e-01] [2.50000000e-01 7.50000000e-01 6.27727708e-02] [7.50000000e-01 7.50000000e-01 5.62772771e-01] [2.50000000e-01 2.50000000e-01 9.37227229e-01] [6.27727708e-02 7.50000000e-01 2.50000000e-01] [4.37227229e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.27727708e-02 7.50000000e-01] [7.50000000e-01 4.37227229e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.27727708e-02] [2.50000000e-01 7.50000000e-01 4.37227229e-01] [2.16512705e-16 8.12772771e-01 5.00000000e-01] [5.00000000e-01 1.87227229e-01 2.16512705e-16] [1.87227229e-01 2.16512705e-16 5.00000000e-01] [8.12772771e-01 5.00000000e-01 2.16512705e-16] [5.00000000e-01 2.16512705e-16 8.12772771e-01] [2.16512705e-16 5.00000000e-01 1.87227229e-01] [3.12772771e-01 5.00000000e-01 5.00000000e-01] [6.87227229e-01 2.16512705e-16 2.16512705e-16] [2.16512705e-16 6.87227229e-01 2.16512705e-16] [5.00000000e-01 3.12772771e-01 5.00000000e-01] [9.37227229e-01 7.50000000e-01 7.50000000e-01] [5.62772771e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.37227229e-01] [2.50000000e-01 2.50000000e-01 5.62772771e-01] [2.50000000e-01 5.62772771e-01 2.50000000e-01] [7.50000000e-01 9.37227229e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.12772771e-01] [2.16512705e-16 2.16512705e-16 6.87227229e-01]] cellpar = Cell([[13.040436735519302, 4.3219208015651554e-33, -9.49449845170006e-33], [-9.465729994900256e-32, 13.040436735519302, 1.5788844942937298e-18], [-6.280867184558231e-32, 1.5788844942937036e-18, 13.040436735519302]]) forces = [[ 2.32918590e-09 2.32918590e-09 2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 -2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 -2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [-2.32918590e-09 2.32918590e-09 2.32918590e-09] [-2.32918590e-09 2.32918590e-09 2.32918590e-09] [ 2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [ 2.32918590e-09 2.32918590e-09 2.32918590e-09] [-2.32918590e-09 -2.32918590e-09 -2.32918590e-09] [-5.57217414e-30 4.28628780e-31 -8.57257561e-31] [ 4.71491658e-30 -2.14314390e-30 -4.28628780e-31] [ 8.57257561e-30 -1.71451512e-30 -2.07586709e-49] [-8.57257561e-31 4.28628780e-30 5.25070256e-30] [-6.85806049e-30 -8.57257561e-31 2.57177268e-30] [ 2.89324427e-30 3.85765902e-30 -2.67892988e-30] [ 5.14354536e-30 8.57257561e-31 -3.42903024e-30] [-4.28628780e-30 3.42903024e-30 -3.42903024e-30] [-5.78648853e-30 -2.14314390e-30 -8.57257561e-31] [-3.42903024e-30 5.46501695e-30 -5.46501695e-30] [ 8.57257561e-30 -8.57257561e-31 -1.03793354e-49] [-5.62575274e-30 3.21471585e-30 4.71491658e-30] [-4.28628780e-30 -8.57257561e-31 -1.03793354e-49] [ 8.57257561e-31 3.42903024e-30 -3.42903024e-30] [ 1.71451512e-30 4.41121756e-49 3.64334463e-30] [-1.71451512e-30 1.71451512e-30 -2.57177268e-30] [-1.20118086e-09 8.14394683e-30 8.74558341e-43] [ 1.20118086e-09 -6.00080292e-30 -9.00120439e-30] [ 1.20118086e-09 -9.42983317e-30 9.00120439e-30] [-1.20118086e-09 4.71491658e-30 4.28628780e-30] [-2.14314390e-30 -1.20118086e-09 -1.45862856e-28] [-8.71907435e-42 1.20118086e-09 1.59578977e-28] [-3.85765902e-30 1.20118086e-09 1.43291084e-28] [-2.14314390e-30 -1.20118086e-09 -1.47148743e-28] [ 2.57177268e-30 -1.40290682e-28 -1.20118086e-09] [-3.42903024e-30 1.46720114e-28 1.20118086e-09] [ 3.42903024e-30 1.40290682e-28 1.20118086e-09] [-3.42903024e-30 -1.46291485e-28 -1.20118086e-09] [ 2.57177268e-30 -1.20118086e-09 -1.43505398e-28] [ 2.14314390e-30 1.20118086e-09 1.46291485e-28] [ 1.28588634e-30 1.20118086e-09 1.24002788e-28] [ 4.28628780e-30 -1.20118086e-09 -1.46291485e-28] [-1.20118086e-09 6.85806049e-30 4.50060219e-30] [ 1.20118086e-09 -1.92882951e-30 -1.71451512e-30] [ 1.20118086e-09 -3.42903024e-30 1.02870907e-29] [-1.20118086e-09 3.00040146e-30 -2.57177268e-30] [-6.42943170e-30 1.45434227e-28 1.20118086e-09] [ 1.71451512e-30 -1.46720114e-28 -1.20118086e-09] [ 1.02870907e-29 -1.51006402e-28 -1.20118086e-09] [-5.14354536e-30 1.44576970e-28 1.20118086e-09] [-1.20118086e-09 1.92882951e-29 -1.37161210e-29] [ 1.20118086e-09 6.85806049e-30 1.22159202e-29] [ 8.85386324e-30 -1.20118086e-09 -1.45434227e-28] [-5.14354536e-30 1.20118086e-09 1.67722924e-28] [ 1.71451512e-30 -1.48863258e-28 -1.20118086e-09] [ 9.64414756e-30 1.49191427e-28 1.20118086e-09] [-3.85765902e-30 -1.20118086e-09 -1.28717705e-28] [-1.71451512e-30 1.20118086e-09 1.39862053e-28] [ 1.20118086e-09 1.11443483e-29 7.71531805e-30] [-1.20118086e-09 -3.98101391e-43 -4.71491658e-30] [ 6.00080292e-30 -1.44576970e-28 -1.20118086e-09] [-6.42943170e-30 1.48434629e-28 1.20118086e-09] [-1.20118086e-09 -7.71531805e-30 1.28588634e-29] [ 1.20118086e-09 3.98100924e-43 8.57257561e-31] [ 8.14394683e-30 1.20118086e-09 1.50149144e-28] [ 8.57257561e-31 -1.20118086e-09 -1.63865265e-28] [ 1.20118086e-09 1.07157195e-31 -1.32874922e-29] [-1.20118086e-09 9.42983317e-30 3.42903024e-30] [ 6.85806049e-30 1.48434629e-28 1.20118086e-09] [-5.35785975e-31 -1.45434227e-28 -1.20118086e-09] [ 1.05014051e-29 -1.20118086e-09 -1.49720515e-28] [ 2.14314390e-30 1.20118086e-09 1.39540582e-28] [ 1.71451512e-30 -1.47148743e-28 -1.20118086e-09] [ 2.57177268e-30 1.35147137e-28 1.20118086e-09]] stress = [-9.45284639e-11 -9.45284639e-11 -9.45284639e-11 -7.89658557e-27 3.09260819e-33 6.93418955e-49] energy per atom = -21.91747478068614 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0