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 12:25:49 -1716.560258 13.908704 BFGS: 1 12:25:51 -1718.805420 13.901165 BFGS: 2 12:25:53 -1720.996828 13.876659 BFGS: 3 12:25:55 -1723.171715 13.847075 BFGS: 4 12:25:56 -1725.334837 13.814612 BFGS: 5 12:25:59 -1727.487406 13.780081 BFGS: 6 12:26:00 -1729.629790 13.743839 BFGS: 7 12:26:02 -1731.762107 13.706058 BFGS: 8 12:26:04 -1733.884427 13.669096 BFGS: 9 12:26:06 -1735.995910 13.628269 BFGS: 10 12:26:08 -1738.097683 13.587894 BFGS: 11 12:26:10 -1740.190151 13.544507 BFGS: 12 12:26:12 -1742.272806 13.499873 BFGS: 13 12:26:14 -1744.345647 13.454003 BFGS: 14 12:26:16 -1746.408684 13.406917 BFGS: 15 12:26:18 -1748.462133 13.362135 BFGS: 16 12:26:20 -1750.506477 13.312698 BFGS: 17 12:26:22 -1752.541014 13.262133 BFGS: 18 12:26:23 -1754.565734 13.210441 BFGS: 19 12:26:25 -1756.580631 13.157634 BFGS: 20 12:26:27 -1758.585696 13.103728 BFGS: 21 12:26:29 -1760.581218 13.054003 BFGS: 22 12:26:31 -1762.567603 12.997958 BFGS: 23 12:26:33 -1764.544043 12.940879 BFGS: 24 12:26:35 -1766.510476 12.882757 BFGS: 25 12:26:36 -1768.466846 12.823595 BFGS: 26 12:26:38 -1770.413092 12.763398 BFGS: 27 12:26:40 -1772.349148 12.702172 BFGS: 28 12:26:42 -1774.274936 12.639924 BFGS: 29 12:26:44 -1776.190375 12.576656 BFGS: 30 12:26:45 -1778.095372 12.512372 BFGS: 31 12:26:48 -1779.989831 12.447074 BFGS: 32 12:26:49 -1781.873648 12.380761 BFGS: 33 12:26:51 -1783.746716 12.313434 BFGS: 34 12:26:53 -1785.608923 12.245091 BFGS: 35 12:26:55 -1787.460151 12.175731 BFGS: 36 12:26:57 -1789.300281 12.105350 BFGS: 37 12:26:59 -1791.129189 12.033947 BFGS: 38 12:27:01 -1792.946749 11.961517 BFGS: 39 12:27:03 -1794.752831 11.888057 BFGS: 40 12:27:05 -1796.547635 11.817104 BFGS: 41 12:27:06 -1798.330747 11.741566 BFGS: 42 12:27:08 -1800.102022 11.664982 BFGS: 43 12:27:10 -1801.861315 11.587353 BFGS: 44 12:27:12 -1803.608505 11.509826 BFGS: 45 12:27:14 -1805.343046 11.429968 BFGS: 46 12:27:16 -1807.065362 11.349111 BFGS: 47 12:27:18 -1808.775205 11.267208 BFGS: 48 12:27:20 -1810.472380 11.184239 BFGS: 49 12:27:22 -1812.156711 11.100193 BFGS: 50 12:27:24 -1813.828028 11.015057 BFGS: 51 12:27:26 -1815.486170 10.928823 BFGS: 52 12:27:28 -1817.131133 10.846113 BFGS: 53 12:27:30 -1818.764674 10.762522 BFGS: 54 12:27:31 -1820.384957 10.673260 BFGS: 55 12:27:33 -1821.990874 10.582701 BFGS: 56 12:27:35 -1823.582546 10.490943 BFGS: 57 12:27:37 -1825.159927 10.398009 BFGS: 58 12:27:39 -1826.722915 10.303904 BFGS: 59 12:27:41 -1828.271381 10.208626 BFGS: 60 12:27:43 -1829.805176 10.112172 BFGS: 61 12:27:45 -1831.324144 10.014534 BFGS: 62 12:27:47 -1832.828120 9.915705 BFGS: 63 12:27:48 -1834.316935 9.815677 BFGS: 64 12:27:50 -1835.790418 9.714442 BFGS: 65 12:27:52 -1837.248394 9.611991 BFGS: 66 12:27:54 -1838.690686 9.508314 BFGS: 67 12:27:56 -1840.117115 9.403402 BFGS: 68 12:27:58 -1841.527501 9.297247 BFGS: 69 12:27:59 -1842.921660 9.189838 BFGS: 70 12:28:01 -1844.299410 9.081165 BFGS: 71 12:28:03 -1845.660565 8.971219 BFGS: 72 12:28:05 -1847.004937 8.859990 BFGS: 73 12:28:07 -1848.332337 8.747468 BFGS: 74 12:28:09 -1849.642620 8.635439 BFGS: 75 12:28:11 -1850.936321 8.529659 BFGS: 76 12:28:13 -1852.213527 8.413309 BFGS: 77 12:28:15 -1853.472860 8.295554 BFGS: 78 12:28:17 -1854.714235 8.176451 BFGS: 79 12:28:19 -1855.937464 8.055990 BFGS: 80 12:28:21 -1857.142350 7.934162 BFGS: 81 12:28:23 -1858.328695 7.810955 BFGS: 82 12:28:25 -1859.496295 7.686359 BFGS: 83 12:28:27 -1860.644945 7.560364 BFGS: 84 12:28:28 -1861.774436 7.432958 BFGS: 85 12:28:30 -1862.884560 7.304128 BFGS: 86 12:28:32 -1863.975305 7.175675 BFGS: 87 12:28:34 -1865.046521 7.043974 BFGS: 88 12:28:36 -1866.097648 6.910842 BFGS: 89 12:28:38 -1867.128572 6.780347 BFGS: 90 12:28:40 -1868.140059 6.644385 BFGS: 91 12:28:42 -1869.130552 6.506824 BFGS: 92 12:28:43 -1870.100062 6.367741 BFGS: 93 12:28:45 -1871.048424 6.227130 BFGS: 94 12:28:47 -1871.975436 6.084986 BFGS: 95 12:28:49 -1872.881436 5.945445 BFGS: 96 12:28:51 -1873.766059 5.800289 BFGS: 97 12:28:53 -1874.628436 5.653520 BFGS: 98 12:28:55 -1875.468472 5.505149 BFGS: 99 12:28:57 -1876.286140 5.359909 BFGS: 100 12:28:59 -1877.082057 5.213007 BFGS: 101 12:29:01 -1877.855089 5.059761 BFGS: 102 12:29:03 -1878.605055 4.904959 BFGS: 103 12:29:05 -1879.331581 4.748503 BFGS: 104 12:29:07 -1880.034417 4.590394 BFGS: 105 12:29:09 -1880.713303 4.430610 BFGS: 106 12:29:11 -1881.367989 4.269139 BFGS: 107 12:29:12 -1881.998220 4.105966 BFGS: 108 12:29:14 -1882.603741 3.941077 BFGS: 109 12:29:16 -1883.184297 3.774457 BFGS: 110 12:29:18 -1883.739626 3.606093 BFGS: 111 12:29:20 -1884.270136 3.443806 BFGS: 112 12:29:22 -1884.775596 3.271919 BFGS: 113 12:29:24 -1885.255128 3.102499 BFGS: 114 12:29:25 -1885.708849 2.927104 BFGS: 115 12:29:27 -1886.135931 2.749836 BFGS: 116 12:29:29 -1886.536183 2.570740 BFGS: 117 12:29:31 -1886.909332 2.389789 BFGS: 118 12:29:33 -1887.255108 2.206978 BFGS: 119 12:29:34 -1887.573230 2.022285 BFGS: 120 12:29:36 -1887.863446 1.839886 BFGS: 121 12:29:38 -1888.126093 1.651469 BFGS: 122 12:29:40 -1888.360187 1.461031 BFGS: 123 12:29:42 -1888.565499 1.268696 BFGS: 124 12:29:44 -1888.741719 1.074373 BFGS: 125 12:29:46 -1888.889356 0.887681 BFGS: 126 12:29:48 -1889.007798 0.688982 BFGS: 127 12:29:49 -1889.096432 0.488997 BFGS: 128 12:29:51 -1889.154754 0.286484 BFGS: 129 12:29:53 -1889.182526 0.082455 BFGS: 130 12:29:55 -1889.184999 0.005284 BFGS: 131 12:29:56 -1889.185001 0.003268 BFGS: 132 12:29:58 -1889.185002 0.000007 BFGS: 133 12:30:00 -1889.185002 0.000000 BFGS: 134 12:30:02 -1889.185002 0.000000 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