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 17:57:11 -1714.222763 52.784177 BFGS: 1 17:57:14 -1729.971368 51.724055 BFGS: 2 17:57:16 -1740.164124 50.886241 BFGS: 3 17:57:19 -1748.597087 50.123429 BFGS: 4 17:57:21 -1756.509259 49.382343 BFGS: 5 17:57:23 -1764.158267 48.653788 BFGS: 6 17:57:26 -1771.643005 47.933960 BFGS: 7 17:57:29 -1778.997312 47.221606 BFGS: 8 17:57:31 -1786.235015 46.516197 BFGS: 9 17:57:34 -1793.361994 45.817497 BFGS: 10 17:57:36 -1800.381156 45.125380 BFGS: 11 17:57:39 -1807.294245 44.439762 BFGS: 12 17:57:41 -1814.102541 43.760576 BFGS: 13 17:57:44 -1820.807133 43.087762 BFGS: 14 17:57:47 -1827.409032 42.421263 BFGS: 15 17:57:49 -1833.911543 41.784624 BFGS: 16 17:57:53 -1840.305482 41.136703 BFGS: 17 17:57:56 -1846.604378 40.494797 BFGS: 18 17:57:59 -1852.808532 39.852952 BFGS: 19 17:58:02 -1858.916060 39.217097 BFGS: 20 17:58:05 -1864.926833 38.587225 BFGS: 21 17:58:08 -1870.841580 37.963289 BFGS: 22 17:58:10 -1876.661107 37.345242 BFGS: 23 17:58:13 -1882.386265 36.733033 BFGS: 24 17:58:16 -1888.019392 36.138351 BFGS: 25 17:58:19 -1893.558170 35.537694 BFGS: 26 17:58:22 -1899.006543 34.954437 BFGS: 27 17:58:24 -1904.363630 34.365085 BFGS: 28 17:58:26 -1909.632155 33.781276 BFGS: 29 17:58:28 -1914.812135 33.202988 BFGS: 30 17:58:30 -1919.904037 32.630186 BFGS: 31 17:58:32 -1924.908516 32.062827 BFGS: 32 17:58:34 -1929.826312 31.500867 BFGS: 33 17:58:36 -1934.658200 30.944261 BFGS: 34 17:58:39 -1939.404969 30.392962 BFGS: 35 17:58:41 -1944.067410 29.846925 BFGS: 36 17:58:44 -1948.646312 29.306105 BFGS: 37 17:58:47 -1953.142460 28.770457 BFGS: 38 17:58:49 -1957.556632 28.239936 BFGS: 39 17:58:52 -1961.889601 27.714497 BFGS: 40 17:58:54 -1966.142132 27.194098 BFGS: 41 17:58:56 -1970.315330 26.682596 BFGS: 42 17:58:59 -1974.410754 26.172107 BFGS: 43 17:59:01 -1978.427516 25.666541 BFGS: 44 17:59:04 -1982.366635 25.165849 BFGS: 45 17:59:07 -1986.228949 24.669985 BFGS: 46 17:59:10 -1990.015233 24.178906 BFGS: 47 17:59:13 -1993.726234 23.692570 BFGS: 48 17:59:16 -1997.362678 23.210937 BFGS: 49 17:59:19 -2000.925281 22.733964 BFGS: 50 17:59:21 -2004.414751 22.261613 BFGS: 51 17:59:23 -2007.831784 21.793843 BFGS: 52 17:59:26 -2011.177516 21.348008 BFGS: 53 17:59:28 -2014.451532 20.889269 BFGS: 54 17:59:30 -2017.656352 20.434972 BFGS: 55 17:59:32 -2020.792194 19.985086 BFGS: 56 17:59:34 -2023.859413 19.539578 BFGS: 57 17:59:36 -2026.858485 19.098416 BFGS: 58 17:59:38 -2029.789961 18.661563 BFGS: 59 17:59:41 -2032.654432 18.228984 BFGS: 60 17:59:43 -2035.452509 17.800642 BFGS: 61 17:59:45 -2038.184812 17.376502 BFGS: 62 17:59:47 -2040.852186 16.961246 BFGS: 63 17:59:49 -2043.456195 16.545372 BFGS: 64 17:59:51 -2045.995950 16.133600 BFGS: 65 17:59:53 -2048.472536 15.735316 BFGS: 66 17:59:55 -2050.886299 15.331611 BFGS: 67 17:59:57 -2053.238574 14.931885 BFGS: 68 17:59:59 -2055.529628 14.536110 BFGS: 69 18:00:02 -2057.759924 14.144255 BFGS: 70 18:00:04 -2059.930024 13.756927 BFGS: 71 18:00:06 -2062.040978 13.372807 BFGS: 72 18:00:08 -2064.092618 12.992510 BFGS: 73 18:00:10 -2066.085608 12.616001 BFGS: 74 18:00:12 -2068.020561 12.243248 BFGS: 75 18:00:15 -2069.898063 11.874218 BFGS: 76 18:00:18 -2071.718689 11.508879 BFGS: 77 18:00:20 -2073.483001 11.147199 BFGS: 78 18:00:24 -2075.191555 10.789147 BFGS: 79 18:00:26 -2076.845715 10.444043 BFGS: 80 18:00:29 -2078.446426 10.093124 BFGS: 81 18:00:32 -2079.992745 9.745739 BFGS: 82 18:00:34 -2081.485330 9.401860 BFGS: 83 18:00:37 -2082.924771 9.061454 BFGS: 84 18:00:39 -2084.314115 8.747277 BFGS: 85 18:00:42 -2085.653090 8.422969 BFGS: 86 18:00:44 -2086.942377 8.092719 BFGS: 87 18:00:47 -2088.180289 7.771520 BFGS: 88 18:00:50 -2089.368187 7.447924 BFGS: 89 18:00:53 -2090.505995 7.127625 BFGS: 90 18:00:55 -2091.594212 6.810597 BFGS: 91 18:00:58 -2092.633348 6.496812 BFGS: 92 18:01:01 -2093.623903 6.186242 BFGS: 93 18:01:03 -2094.566375 5.878860 BFGS: 94 18:01:05 -2095.461251 5.574639 BFGS: 95 18:01:08 -2096.309013 5.273552 BFGS: 96 18:01:11 -2097.110134 4.975573 BFGS: 97 18:01:13 -2097.865086 4.680676 BFGS: 98 18:01:15 -2098.574333 4.388834 BFGS: 99 18:01:17 -2099.238333 4.100021 BFGS: 100 18:01:19 -2099.857544 3.814211 BFGS: 101 18:01:21 -2100.432415 3.531381 BFGS: 102 18:01:24 -2100.963393 3.251503 BFGS: 103 18:01:26 -2101.450922 2.974554 BFGS: 104 18:01:29 -2101.895438 2.700508 BFGS: 105 18:01:31 -2102.297377 2.429342 BFGS: 106 18:01:34 -2102.657167 2.161032 BFGS: 107 18:01:37 -2102.975342 1.900172 BFGS: 108 18:01:40 -2103.252665 1.637453 BFGS: 109 18:01:43 -2103.489159 1.377528 BFGS: 110 18:01:46 -2103.685217 1.120375 BFGS: 111 18:01:49 -2103.841235 0.865971 BFGS: 112 18:01:51 -2103.957605 0.614297 BFGS: 113 18:01:55 -2104.034713 0.365339 BFGS: 114 18:01:59 -2104.072936 0.119094 BFGS: 115 18:02:02 -2104.077576 0.003042 BFGS: 116 18:02:05 -2104.077578 0.002056 BFGS: 117 18:02:08 -2104.077579 0.000564 BFGS: 118 18:02:10 -2104.077579 0.000166 BFGS: 119 18:02:12 -2104.077579 0.000022 BFGS: 120 18:02:14 -2104.077579 0.000007 BFGS: 121 18:02:17 -2104.077579 0.000002 BFGS: 122 18:02:20 -2104.077579 0.000000 BFGS: 123 18:02:23 -2104.077579 0.000000 BFGS: 124 18:02:25 -2104.077579 0.000000 BFGS: 125 18:02:27 -2104.077579 0.000000 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