element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 18:25:31 -1716.560258 13.9087 BFGS: 1 18:25:31 -1718.805420 13.9012 BFGS: 2 18:25:31 -1720.996828 13.8767 BFGS: 3 18:25:31 -1723.171715 13.8471 BFGS: 4 18:25:32 -1725.334837 13.8146 BFGS: 5 18:25:32 -1727.487406 13.7801 BFGS: 6 18:25:32 -1729.629790 13.7438 BFGS: 7 18:25:32 -1731.762107 13.7061 BFGS: 8 18:25:32 -1733.884427 13.6691 BFGS: 9 18:25:32 -1735.995910 13.6283 BFGS: 10 18:25:32 -1738.097683 13.5879 BFGS: 11 18:25:32 -1740.190151 13.5445 BFGS: 12 18:25:32 -1742.272806 13.4999 BFGS: 13 18:25:32 -1744.345647 13.4540 BFGS: 14 18:25:32 -1746.408684 13.4069 BFGS: 15 18:25:32 -1748.462133 13.3621 BFGS: 16 18:25:32 -1750.506477 13.3127 BFGS: 17 18:25:33 -1752.541014 13.2621 BFGS: 18 18:25:33 -1754.565734 13.2104 BFGS: 19 18:25:33 -1756.580631 13.1576 BFGS: 20 18:25:33 -1758.585696 13.1037 BFGS: 21 18:25:33 -1760.581218 13.0540 BFGS: 22 18:25:33 -1762.567603 12.9980 BFGS: 23 18:25:33 -1764.544043 12.9409 BFGS: 24 18:25:33 -1766.510476 12.8828 BFGS: 25 18:25:33 -1768.466846 12.8236 BFGS: 26 18:25:33 -1770.413092 12.7634 BFGS: 27 18:25:33 -1772.349148 12.7022 BFGS: 28 18:25:33 -1774.274936 12.6399 BFGS: 29 18:25:34 -1776.190375 12.5767 BFGS: 30 18:25:34 -1778.095372 12.5124 BFGS: 31 18:25:34 -1779.989831 12.4471 BFGS: 32 18:25:34 -1781.873648 12.3808 BFGS: 33 18:25:34 -1783.746716 12.3134 BFGS: 34 18:25:34 -1785.608923 12.2451 BFGS: 35 18:25:34 -1787.460151 12.1757 BFGS: 36 18:25:34 -1789.300281 12.1054 BFGS: 37 18:25:34 -1791.129189 12.0339 BFGS: 38 18:25:34 -1792.946749 11.9615 BFGS: 39 18:25:34 -1794.752831 11.8881 BFGS: 40 18:25:34 -1796.547635 11.8171 BFGS: 41 18:25:34 -1798.330747 11.7416 BFGS: 42 18:25:35 -1800.102022 11.6650 BFGS: 43 18:25:35 -1801.861315 11.5874 BFGS: 44 18:25:35 -1803.608505 11.5098 BFGS: 45 18:25:35 -1805.343046 11.4300 BFGS: 46 18:25:35 -1807.065362 11.3491 BFGS: 47 18:25:35 -1808.775205 11.2672 BFGS: 48 18:25:35 -1810.472380 11.1842 BFGS: 49 18:25:35 -1812.156711 11.1002 BFGS: 50 18:25:35 -1813.828028 11.0151 BFGS: 51 18:25:35 -1815.486170 10.9288 BFGS: 52 18:25:35 -1817.131133 10.8461 BFGS: 53 18:25:35 -1818.764674 10.7625 BFGS: 54 18:25:36 -1820.384957 10.6733 BFGS: 55 18:25:36 -1821.990874 10.5827 BFGS: 56 18:25:36 -1823.582546 10.4909 BFGS: 57 18:25:36 -1825.159927 10.3980 BFGS: 58 18:25:36 -1826.722915 10.3039 BFGS: 59 18:25:36 -1828.271381 10.2086 BFGS: 60 18:25:36 -1829.805176 10.1122 BFGS: 61 18:25:36 -1831.324144 10.0145 BFGS: 62 18:25:36 -1832.828120 9.9157 BFGS: 63 18:25:36 -1834.316935 9.8157 BFGS: 64 18:25:36 -1835.790418 9.7144 BFGS: 65 18:25:36 -1837.248394 9.6120 BFGS: 66 18:25:36 -1838.690686 9.5083 BFGS: 67 18:25:37 -1840.117115 9.4034 BFGS: 68 18:25:37 -1841.527501 9.2972 BFGS: 69 18:25:37 -1842.921660 9.1898 BFGS: 70 18:25:37 -1844.299410 9.0812 BFGS: 71 18:25:37 -1845.660565 8.9712 BFGS: 72 18:25:37 -1847.004937 8.8600 BFGS: 73 18:25:37 -1848.332337 8.7475 BFGS: 74 18:25:37 -1849.642620 8.6354 BFGS: 75 18:25:37 -1850.936321 8.5297 BFGS: 76 18:25:37 -1852.213527 8.4133 BFGS: 77 18:25:37 -1853.472860 8.2956 BFGS: 78 18:25:37 -1854.714235 8.1765 BFGS: 79 18:25:38 -1855.937464 8.0560 BFGS: 80 18:25:38 -1857.142350 7.9342 BFGS: 81 18:25:38 -1858.328695 7.8110 BFGS: 82 18:25:38 -1859.496295 7.6864 BFGS: 83 18:25:38 -1860.644945 7.5604 BFGS: 84 18:25:38 -1861.774436 7.4330 BFGS: 85 18:25:38 -1862.884560 7.3041 BFGS: 86 18:25:38 -1863.975305 7.1757 BFGS: 87 18:25:38 -1865.046521 7.0440 BFGS: 88 18:25:38 -1866.097648 6.9108 BFGS: 89 18:25:38 -1867.128572 6.7803 BFGS: 90 18:25:39 -1868.140059 6.6444 BFGS: 91 18:25:39 -1869.130552 6.5068 BFGS: 92 18:25:39 -1870.100062 6.3677 BFGS: 93 18:25:39 -1871.048424 6.2271 BFGS: 94 18:25:39 -1871.975436 6.0850 BFGS: 95 18:25:39 -1872.881436 5.9454 BFGS: 96 18:25:39 -1873.766059 5.8003 BFGS: 97 18:25:39 -1874.628436 5.6535 BFGS: 98 18:25:39 -1875.468472 5.5051 BFGS: 99 18:25:39 -1876.286140 5.3599 BFGS: 100 18:25:39 -1877.082057 5.2130 BFGS: 101 18:25:39 -1877.855089 5.0598 BFGS: 102 18:25:40 -1878.605055 4.9050 BFGS: 103 18:25:40 -1879.331581 4.7485 BFGS: 104 18:25:40 -1880.034417 4.5904 BFGS: 105 18:25:40 -1880.713303 4.4306 BFGS: 106 18:25:40 -1881.367989 4.2691 BFGS: 107 18:25:40 -1881.998220 4.1060 BFGS: 108 18:25:40 -1882.603741 3.9411 BFGS: 109 18:25:40 -1883.184297 3.7745 BFGS: 110 18:25:40 -1883.739626 3.6061 BFGS: 111 18:25:40 -1884.270136 3.4438 BFGS: 112 18:25:40 -1884.775596 3.2719 BFGS: 113 18:25:40 -1885.255128 3.1025 BFGS: 114 18:25:41 -1885.708849 2.9271 BFGS: 115 18:25:41 -1886.135931 2.7498 BFGS: 116 18:25:41 -1886.536183 2.5707 BFGS: 117 18:25:41 -1886.909332 2.3898 BFGS: 118 18:25:41 -1887.255108 2.2070 BFGS: 119 18:25:41 -1887.573230 2.0223 BFGS: 120 18:25:41 -1887.863446 1.8399 BFGS: 121 18:25:41 -1888.126093 1.6515 BFGS: 122 18:25:41 -1888.360187 1.4610 BFGS: 123 18:25:41 -1888.565499 1.2687 BFGS: 124 18:25:41 -1888.741719 1.0744 BFGS: 125 18:25:41 -1888.889356 0.8877 BFGS: 126 18:25:42 -1889.007798 0.6890 BFGS: 127 18:25:42 -1889.096432 0.4890 BFGS: 128 18:25:42 -1889.154754 0.2865 BFGS: 129 18:25:42 -1889.182526 0.0825 BFGS: 130 18:25:42 -1889.184999 0.0053 BFGS: 131 18:25:42 -1889.185001 0.0033 BFGS: 132 18:25:42 -1889.185002 0.0000 BFGS: 133 18:25:42 -1889.185002 0.0000 BFGS: 134 18:25:42 -1889.185002 0.0000 Minimization converged after 134 steps. Maximum force component: 5.46223086375372e-09 eV/Angstrom Maximum stress component: 3.855334474808219e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[4.55803420e-33 1.15555797e-33 2.43951126e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.40989409e-33 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 2.69630192e-33] [0.00000000e+00 7.69379098e-33 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.34882370e-01 0.00000000e+00 2.50000000e-01] [7.65117630e-01 0.00000000e+00 7.50000000e-01] [2.65117630e-01 5.00000000e-01 2.50000000e-01] [2.34882370e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.34882370e-01 0.00000000e+00] [7.50000000e-01 7.65117630e-01 0.00000000e+00] [2.50000000e-01 2.65117630e-01 5.00000000e-01] [7.50000000e-01 2.34882370e-01 5.00000000e-01] [2.17629565e-32 2.50000000e-01 7.34882370e-01] [0.00000000e+00 7.50000000e-01 7.65117630e-01] [5.00000000e-01 2.50000000e-01 2.65117630e-01] [5.00000000e-01 7.50000000e-01 2.34882370e-01] [7.50000000e-01 9.84882370e-01 0.00000000e+00] [7.50000000e-01 1.51176295e-02 5.00000000e-01] [2.50000000e-01 5.15117630e-01 0.00000000e+00] [2.50000000e-01 4.84882370e-01 5.00000000e-01] [4.84882370e-01 5.00000000e-01 2.50000000e-01] [5.15117630e-01 0.00000000e+00 2.50000000e-01] [1.51176295e-02 5.00000000e-01 7.50000000e-01] [9.84882370e-01 0.00000000e+00 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.15117630e-01] [5.00000000e-01 2.50000000e-01 4.84882370e-01] [3.27409837e-33 7.50000000e-01 9.84882370e-01] [5.00000000e-01 7.50000000e-01 1.51176295e-02] [2.65117630e-01 0.00000000e+00 7.50000000e-01] [2.34882370e-01 0.00000000e+00 2.50000000e-01] [7.34882370e-01 5.00000000e-01 7.50000000e-01] [7.65117630e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.65117630e-01 0.00000000e+00] [2.50000000e-01 2.34882370e-01 5.70277481e-33] [7.50000000e-01 7.34882370e-01 5.00000000e-01] [2.50000000e-01 7.65117630e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.65117630e-01] [3.43457811e-32 2.50000000e-01 2.34882370e-01] [5.00000000e-01 7.50000000e-01 7.34882370e-01] [5.00000000e-01 2.50000000e-01 7.65117630e-01] [7.50000000e-01 5.15117630e-01 5.00000000e-01] [7.50000000e-01 4.84882370e-01 6.00007587e-33] [2.50000000e-01 9.84882370e-01 5.00000000e-01] [2.50000000e-01 1.51176295e-02 0.00000000e+00] [1.51176295e-02 0.00000000e+00 2.50000000e-01] [9.84882370e-01 5.00000000e-01 2.50000000e-01] [4.84882370e-01 0.00000000e+00 7.50000000e-01] [5.15117630e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.84882370e-01] [0.00000000e+00 2.50000000e-01 1.51176295e-02] [5.00000000e-01 7.50000000e-01 5.15117630e-01] [4.30129767e-33 7.50000000e-01 4.84882370e-01] [1.25000000e-01 3.66698994e-01 8.83301006e-01] [3.75000000e-01 6.33301006e-01 3.83301006e-01] [8.75000000e-01 8.66698994e-01 6.16698994e-01] [6.25000000e-01 1.33301006e-01 1.16698994e-01] [8.83301006e-01 1.25000000e-01 3.66698994e-01] [3.83301006e-01 3.75000000e-01 6.33301006e-01] [6.16698994e-01 8.75000000e-01 8.66698994e-01] [1.16698994e-01 6.25000000e-01 1.33301006e-01] [3.66698994e-01 8.83301006e-01 1.25000000e-01] [6.33301006e-01 3.83301006e-01 3.75000000e-01] [8.66698994e-01 6.16698994e-01 8.75000000e-01] [1.33301006e-01 1.16698994e-01 6.25000000e-01] [1.16698994e-01 3.75000000e-01 3.66698994e-01] [3.83301006e-01 6.25000000e-01 8.66698994e-01] [6.16698994e-01 1.25000000e-01 6.33301006e-01] [8.83301006e-01 8.75000000e-01 1.33301006e-01] [8.75000000e-01 1.33301006e-01 8.83301006e-01] [1.25000000e-01 6.33301006e-01 6.16698994e-01] [6.25000000e-01 8.66698994e-01 3.83301006e-01] [3.75000000e-01 3.66698994e-01 1.16698994e-01] [6.33301006e-01 6.16698994e-01 1.25000000e-01] [1.33301006e-01 8.83301006e-01 8.75000000e-01] [3.66698994e-01 1.16698994e-01 3.75000000e-01] [8.66698994e-01 3.83301006e-01 6.25000000e-01] [8.75000000e-01 6.33301006e-01 1.16698994e-01] [6.25000000e-01 3.66698994e-01 6.16698994e-01] [1.25000000e-01 1.33301006e-01 3.83301006e-01] [3.75000000e-01 8.66698994e-01 8.83301006e-01] [1.16698994e-01 8.75000000e-01 6.33301006e-01] [6.16698994e-01 6.25000000e-01 3.66698994e-01] [3.83301006e-01 1.25000000e-01 1.33301006e-01] [8.83301006e-01 3.75000000e-01 8.66698994e-01] [6.33301006e-01 1.16698994e-01 8.75000000e-01] [3.66698994e-01 6.16698994e-01 6.25000000e-01] [1.33301006e-01 3.83301006e-01 1.25000000e-01] [8.66698994e-01 8.83301006e-01 3.75000000e-01] [3.75000000e-01 1.33301006e-01 6.16698994e-01] [1.25000000e-01 8.66698994e-01 1.16698994e-01] [6.25000000e-01 6.33301006e-01 8.83301006e-01] [8.75000000e-01 3.66698994e-01 3.83301006e-01] [6.16698994e-01 3.75000000e-01 1.33301006e-01] [1.16698994e-01 1.25000000e-01 8.66698994e-01] [8.83301006e-01 6.25000000e-01 6.33301006e-01] [3.83301006e-01 8.75000000e-01 3.66698994e-01] [1.33301006e-01 6.16698994e-01 3.75000000e-01] [8.66698994e-01 1.16698994e-01 1.25000000e-01] [6.33301006e-01 8.83301006e-01 6.25000000e-01] [3.66698994e-01 3.83301006e-01 8.75000000e-01]] cellpar = Cell([[10.688776037900986, -1.343459516829838e-31, 2.543485485167602e-32], [-4.276697317084959e-32, 10.688776037900986, 1.4703123814289049e-18], [-3.2057826500282164e-32, 1.4703123814290204e-18, 10.688776037900986]]) forces = [[-1.65125835e-29 -1.12426101e-29 1.12426101e-29] [ 2.81065251e-30 -2.52958726e-29 2.10798939e-29] [ 6.32396816e-30 -2.59985358e-29 -1.26479363e-29] [-4.49704402e-29 -4.91864190e-30 -1.12426101e-29] [ 5.62130503e-30 -3.65384827e-29 -5.02611181e-48] [ 1.40663164e-62 -7.72929441e-30 5.62130503e-30] [ 2.10798939e-29 -1.40532626e-29 1.96745676e-29] [ 5.62130503e-30 -3.37278302e-29 3.02145145e-29] [ 9.83728380e-30 8.08062598e-30 -2.24852201e-29] [ 3.47818249e-29 -1.12426101e-29 -3.09171777e-29] [ 4.74297612e-30 -7.72929441e-30 -1.54585888e-29] [ 5.62130503e-30 -4.21597877e-30 -1.40532626e-30] [ 5.62130503e-30 -8.43195754e-30 4.21597877e-30] [-1.40532626e-30 4.21597877e-30 -5.62130503e-30] [-1.96745676e-29 1.68639151e-29 -1.05399469e-30] [ 2.38905464e-29 -1.05399469e-29 -1.33505994e-29] [ 3.41611389e-09 -2.97314336e-29 -6.85096550e-30] [-3.41611389e-09 -2.74038620e-29 -2.95118514e-29] [-3.41611389e-09 -1.40532626e-29 -1.40532626e-30] [ 3.41611389e-09 3.93491352e-29 1.22966047e-29] [-1.05399469e-29 3.41611389e-09 4.83259832e-28] [ 1.59855862e-29 -3.41611389e-09 -4.75234102e-28] [-4.91864190e-30 -3.41611389e-09 -5.03637063e-28] [-1.12426101e-29 3.41611389e-09 4.65693254e-28] [-2.95118514e-29 4.62179938e-28 3.41611389e-09] [-7.02663128e-30 -4.99421084e-28 -3.41611389e-09] [-1.54585888e-29 -4.83259832e-28 -3.41611389e-09] [ 5.00647479e-29 4.83611164e-28 3.41611389e-09] [-1.77422440e-29 3.41611389e-09 4.82557169e-28] [ 2.10798939e-30 -3.41611389e-09 -4.60774612e-28] [-1.59855862e-29 -3.41611389e-09 -5.07150378e-28] [-1.36682489e-41 3.41611389e-09 4.45316023e-28] [ 3.41611389e-09 -2.63498673e-29 -2.81065251e-30] [-3.41611389e-09 -3.65384827e-29 6.85096550e-30] [-3.41611389e-09 1.15061087e-29 2.81065251e-30] [ 3.41611389e-09 -1.12426101e-29 -1.70395809e-29] [-3.77187372e-29 -4.64990591e-28 -3.41611389e-09] [-2.52958726e-29 4.67801243e-28 3.41611389e-09] [ 1.05399469e-29 4.53045318e-28 3.41611389e-09] [ 1.02456246e-41 -4.67032705e-28 -3.41611389e-09] [-3.41611389e-09 -5.62130503e-30 2.81065251e-30] [ 3.41611389e-09 -1.12426101e-29 8.12893301e-42] [ 3.41611389e-09 -4.21597877e-30 7.02663128e-30] [-3.41611389e-09 7.02663128e-30 -8.12893359e-42] [-5.62130503e-30 -3.41611389e-09 -4.86773148e-28] [-5.62130503e-30 3.41611389e-09 4.69909233e-28] [ 7.02663128e-30 3.41611389e-09 4.76935864e-28] [ 1.19452732e-29 -3.41611389e-09 -4.72719885e-28] [ 5.62130503e-30 -4.65693254e-28 -3.41611389e-09] [-1.75665782e-29 4.72017222e-28 3.41611389e-09] [ 5.62130503e-30 4.72719885e-28 3.41611389e-09] [ 1.12426101e-29 -4.75530538e-28 -3.41611389e-09] [-1.54585888e-29 -3.41611389e-09 -4.63233933e-28] [-5.62130503e-30 3.41611389e-09 4.69909233e-28] [ 1.54585888e-29 3.41611389e-09 4.72017222e-28] [ 4.21597877e-30 -3.41611389e-09 -4.68503906e-28] [-3.41611389e-09 2.81065251e-30 -9.83728380e-30] [ 3.41611389e-09 2.45932095e-30 6.32396816e-30] [ 3.41611389e-09 5.62130503e-30 -4.21597877e-30] [-3.41611389e-09 7.02663128e-30 -2.74038620e-29] [-2.81065251e-30 4.83962495e-28 3.41611389e-09] [-1.40532626e-30 -4.72719885e-28 -3.41611389e-09] [ 1.40532626e-30 -4.82557169e-28 -3.41611389e-09] [ 1.40532626e-30 4.72719885e-28 3.41611389e-09] [-5.09430768e-30 5.46223086e-09 -5.46223086e-09] [-8.43195754e-30 -5.46223086e-09 -5.46223086e-09] [ 2.10798939e-29 5.46223086e-09 5.46223086e-09] [ 1.68639151e-29 -5.46223086e-09 5.46223086e-09] [-5.46223086e-09 7.54176912e-28 5.46223086e-09] [-5.46223086e-09 -7.44339628e-28 -5.46223086e-09] [ 5.46223086e-09 7.71040827e-28 5.46223086e-09] [ 5.46223086e-09 -7.48555607e-28 -5.46223086e-09] [ 5.46223086e-09 -5.46223086e-09 -7.48555607e-28] [-5.46223086e-09 -5.46223086e-09 -7.42934302e-28] [ 5.46223086e-09 5.46223086e-09 7.45744954e-28] [-5.46223086e-09 5.46223086e-09 7.55318740e-28] [ 5.46223086e-09 7.57690228e-28 5.46223086e-09] [-5.46223086e-09 7.53474249e-28 5.46223086e-09] [ 5.46223086e-09 -7.48555607e-28 -5.46223086e-09] [-5.46223086e-09 -7.41528976e-28 -5.46223086e-09] [-9.13462067e-30 -5.46223086e-09 -5.46223086e-09] [ 1.12426101e-29 -5.46223086e-09 5.46223086e-09] [-1.40532626e-30 5.46223086e-09 -5.46223086e-09] [-2.81065251e-30 5.46223086e-09 5.46223086e-09] [-5.46223086e-09 5.46223086e-09 7.55582238e-28] [-5.46223086e-09 -5.46223086e-09 -7.40123649e-28] [ 5.46223086e-09 5.46223086e-09 7.45042291e-28] [ 5.46223086e-09 -5.46223086e-09 -7.52068923e-28] [-2.24852201e-29 -5.46223086e-09 5.46223086e-09] [-8.43195754e-30 5.46223086e-09 5.46223086e-09] [-2.19582228e-29 -5.46223086e-09 -5.46223086e-09] [ 8.43195754e-30 5.46223086e-09 -5.46223086e-09] [ 5.46223086e-09 -7.45744954e-28 -5.46223086e-09] [ 5.46223086e-09 7.40826312e-28 5.46223086e-09] [-5.46223086e-09 -7.56987564e-28 -5.46223086e-09] [-5.46223086e-09 7.60325214e-28 5.46223086e-09] [-5.46223086e-09 5.46223086e-09 7.51366259e-28] [ 5.46223086e-09 5.46223086e-09 7.53737747e-28] [-5.46223086e-09 -5.46223086e-09 -7.68230174e-28] [ 5.46223086e-09 -5.46223086e-09 -7.49960933e-28] [-1.40532626e-29 -5.46223086e-09 5.46223086e-09] [ 5.97263659e-30 5.46223086e-09 5.46223086e-09] [-1.68639151e-29 -5.46223086e-09 -5.46223086e-09] [ 1.54585888e-29 5.46223086e-09 -5.46223086e-09] [ 5.46223086e-09 -7.46096286e-28 -5.46223086e-09] [ 5.46223086e-09 7.42934302e-28 5.46223086e-09] [-5.46223086e-09 -7.62608869e-28 -5.46223086e-09] [-5.46223086e-09 7.65419522e-28 5.46223086e-09] [-5.46223086e-09 5.46223086e-09 7.64014196e-28] [ 5.46223086e-09 5.46223086e-09 7.51366259e-28] [-5.46223086e-09 -5.46223086e-09 -7.64014196e-28] [ 5.46223086e-09 -5.46223086e-09 -7.54176912e-28]] stress = [-3.85533447e-11 -3.85533447e-11 -3.85533447e-11 5.23270336e-28 1.51086724e-59 1.20428930e-59] energy per atom = -16.867723236002792 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0