element(s): ['Al', 'Ni', 'Ti'] AFLOW prototype label: A16B7C6_cF116_225_2f_ad_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8418', '0.68218994', '0.88117634', '0.66401866'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0.88117634 0.88117634 0.88117634] [0.66401866 0.66401866 0.66401866] [0. 0. 0. ] [0. 0.25 0.25 ] [0.68218994 0. 0. ]] spacegroup = 225 cell = [[11.8418, 0, 0], [0, 11.8418, 0], [0, 0, 11.8418]] ========================================= Step Time Energy fmax BFGS: 0 13:48:02 -1706.363645 13.0492 BFGS: 1 13:48:02 -1739.085405 13.5983 BFGS: 2 13:48:03 -1755.889372 14.0083 BFGS: 3 13:48:03 -1768.248624 14.2342 BFGS: 4 13:48:03 -1778.274035 14.3697 BFGS: 5 13:48:03 -1786.743959 14.4543 BFGS: 6 13:48:03 -1794.056861 14.4942 BFGS: 7 13:48:04 -1800.468144 14.5066 BFGS: 8 13:48:04 -1806.164435 14.4992 BFGS: 9 13:48:05 -1811.290716 14.4853 BFGS: 10 13:48:06 -1815.957694 14.4533 BFGS: 11 13:48:07 -1820.257509 14.4139 BFGS: 12 13:48:08 -1824.258322 14.3689 BFGS: 13 13:48:10 -1828.012992 14.3198 BFGS: 14 13:48:10 -1831.562660 14.2673 BFGS: 15 13:48:11 -1834.939582 14.2123 BFGS: 16 13:48:12 -1838.169272 14.1552 BFGS: 17 13:48:13 -1841.272122 14.0963 BFGS: 18 13:48:14 -1844.265673 14.0447 BFGS: 19 13:48:15 -1847.164441 13.9903 BFGS: 20 13:48:17 -1849.977650 13.9268 BFGS: 21 13:48:18 -1852.714352 13.8625 BFGS: 22 13:48:19 -1855.382058 13.7974 BFGS: 23 13:48:21 -1857.987185 13.7316 BFGS: 24 13:48:22 -1860.535227 13.6648 BFGS: 25 13:48:24 -1863.030907 13.5973 BFGS: 26 13:48:26 -1865.478302 13.5290 BFGS: 27 13:48:27 -1867.880951 13.4600 BFGS: 28 13:48:29 -1870.241939 13.3902 BFGS: 29 13:48:31 -1872.563969 13.3197 BFGS: 30 13:48:32 -1874.849424 13.2485 BFGS: 31 13:48:33 -1877.100407 13.1766 BFGS: 32 13:48:35 -1879.319383 13.1084 BFGS: 33 13:48:36 -1881.507584 13.0351 BFGS: 34 13:48:38 -1883.666256 12.9612 BFGS: 35 13:48:39 -1885.797861 12.8955 BFGS: 36 13:48:41 -1887.902514 12.8202 BFGS: 37 13:48:42 -1889.981451 12.7443 BFGS: 38 13:48:43 -1892.035593 12.6678 BFGS: 39 13:48:45 -1894.065810 12.5907 BFGS: 40 13:48:46 -1896.072899 12.5129 BFGS: 41 13:48:47 -1898.057586 12.4344 BFGS: 42 13:48:48 -1900.020531 12.3553 BFGS: 43 13:48:48 -1901.962337 12.2756 BFGS: 44 13:48:49 -1903.883550 12.1952 BFGS: 45 13:48:50 -1905.784671 12.1141 BFGS: 46 13:48:51 -1907.666154 12.0324 BFGS: 47 13:48:52 -1909.528416 11.9500 BFGS: 48 13:48:53 -1911.371832 11.8669 BFGS: 49 13:48:53 -1913.196748 11.7831 BFGS: 50 13:48:54 -1915.003476 11.6986 BFGS: 51 13:48:55 -1916.792443 11.6160 BFGS: 52 13:48:56 -1918.564135 11.5303 BFGS: 53 13:48:57 -1920.318478 11.4437 BFGS: 54 13:48:58 -1922.055620 11.3564 BFGS: 55 13:48:58 -1923.775832 11.2709 BFGS: 56 13:48:59 -1925.479326 11.1821 BFGS: 57 13:49:00 -1927.166074 11.0925 BFGS: 58 13:49:00 -1928.836238 11.0022 BFGS: 59 13:49:01 -1930.489939 10.9112 BFGS: 60 13:49:03 -1932.127543 10.8232 BFGS: 61 13:49:04 -1933.749308 10.7307 BFGS: 62 13:49:05 -1935.354973 10.6373 BFGS: 63 13:49:06 -1936.945452 10.5520 BFGS: 64 13:49:06 -1938.520109 10.4572 BFGS: 65 13:49:07 -1940.078565 10.3613 BFGS: 66 13:49:08 -1941.620957 10.2645 BFGS: 67 13:49:09 -1943.147292 10.1669 BFGS: 68 13:49:10 -1944.657562 10.0684 BFGS: 69 13:49:11 -1946.151832 9.9699 BFGS: 70 13:49:12 -1947.630023 9.8695 BFGS: 71 13:49:12 -1949.092047 9.7683 BFGS: 72 13:49:13 -1950.537895 9.6661 BFGS: 73 13:49:14 -1951.967525 9.5630 BFGS: 74 13:49:15 -1953.380878 9.4588 BFGS: 75 13:49:16 -1954.777891 9.3538 BFGS: 76 13:49:17 -1956.159202 9.2537 BFGS: 77 13:49:18 -1957.524020 9.1465 BFGS: 78 13:49:18 -1958.872216 9.0384 BFGS: 79 13:49:19 -1960.203751 8.9293 BFGS: 80 13:49:20 -1961.518535 8.8192 BFGS: 81 13:49:21 -1962.816464 8.7080 BFGS: 82 13:49:22 -1964.097426 8.5957 BFGS: 83 13:49:23 -1965.361300 8.4823 BFGS: 84 13:49:25 -1966.607965 8.3678 BFGS: 85 13:49:26 -1967.837475 8.2544 BFGS: 86 13:49:27 -1969.049621 8.1389 BFGS: 87 13:49:27 -1970.244422 8.0210 BFGS: 88 13:49:28 -1971.421452 7.9018 BFGS: 89 13:49:29 -1972.580581 7.7815 BFGS: 90 13:49:30 -1973.721655 7.6600 BFGS: 91 13:49:31 -1974.844518 7.5372 BFGS: 92 13:49:32 -1975.949010 7.4132 BFGS: 93 13:49:33 -1977.034966 7.2880 BFGS: 94 13:49:33 -1978.102218 7.1614 BFGS: 95 13:49:34 -1979.150593 7.0336 BFGS: 96 13:49:35 -1980.179915 6.9045 BFGS: 97 13:49:36 -1981.190006 6.7741 BFGS: 98 13:49:37 -1982.180681 6.6424 BFGS: 99 13:49:38 -1983.151754 6.5093 BFGS: 100 13:49:38 -1984.103036 6.3748 BFGS: 101 13:49:38 -1985.034332 6.2390 BFGS: 102 13:49:39 -1985.945448 6.1018 BFGS: 103 13:49:40 -1986.836183 5.9631 BFGS: 104 13:49:40 -1987.706335 5.8231 BFGS: 105 13:49:41 -1988.555697 5.6816 BFGS: 106 13:49:42 -1989.384062 5.5386 BFGS: 107 13:49:43 -1990.191217 5.3942 BFGS: 108 13:49:44 -1990.976948 5.2483 BFGS: 109 13:49:45 -1991.741037 5.1009 BFGS: 110 13:49:46 -1992.483265 4.9520 BFGS: 111 13:49:47 -1993.203407 4.8016 BFGS: 112 13:49:47 -1993.901238 4.6496 BFGS: 113 13:49:48 -1994.576530 4.4960 BFGS: 114 13:49:49 -1995.229050 4.3409 BFGS: 115 13:49:49 -1995.858565 4.1842 BFGS: 116 13:49:50 -1996.464838 4.0259 BFGS: 117 13:49:51 -1997.047630 3.8659 BFGS: 118 13:49:52 -1997.606697 3.7043 BFGS: 119 13:49:52 -1998.141795 3.5411 BFGS: 120 13:49:53 -1998.652677 3.3762 BFGS: 121 13:49:54 -1999.139092 3.2096 BFGS: 122 13:49:55 -1999.600788 3.0413 BFGS: 123 13:49:55 -2000.037507 2.8712 BFGS: 124 13:49:56 -2000.449295 2.7048 BFGS: 125 13:49:57 -2000.836072 2.5313 BFGS: 126 13:49:58 -2001.197101 2.3560 BFGS: 127 13:49:59 -2001.532106 2.1790 BFGS: 128 13:50:00 -2001.840821 2.0001 BFGS: 129 13:50:01 -2002.122971 1.8194 BFGS: 130 13:50:03 -2002.378566 1.6536 BFGS: 131 13:50:04 -2002.609262 1.4692 BFGS: 132 13:50:05 -2002.812532 1.2829 BFGS: 133 13:50:06 -2002.988533 1.0978 BFGS: 134 13:50:06 -2003.136634 0.9078 BFGS: 135 13:50:06 -2003.256477 0.7156 BFGS: 136 13:50:06 -2003.347764 0.5215 BFGS: 137 13:50:06 -2003.410396 0.3268 BFGS: 138 13:50:07 -2003.443870 0.1286 BFGS: 139 13:50:07 -2003.449828 0.0281 BFGS: 140 13:50:07 -2003.449861 0.0219 BFGS: 141 13:50:07 -2003.449912 0.0167 BFGS: 142 13:50:07 -2003.449989 0.0022 BFGS: 143 13:50:07 -2003.449990 0.0002 BFGS: 144 13:50:07 -2003.449990 0.0000 BFGS: 145 13:50:08 -2003.449990 0.0000 BFGS: 146 13:50:08 -2003.449990 0.0000 BFGS: 147 13:50:08 -2003.449990 0.0000 Minimization converged after 147 steps. Maximum force component: 2.509578440126713e-10 eV/Angstrom Maximum stress component: 2.2871961757725387e-13 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.87865202 0.87865202 0.87865202] [0.12134798 0.12134798 0.87865202] [0.12134798 0.87865202 0.12134798] [0.87865202 0.12134798 0.12134798] [0.87865202 0.87865202 0.12134798] [0.12134798 0.12134798 0.12134798] [0.87865202 0.12134798 0.87865202] [0.12134798 0.87865202 0.87865202] [0.87865202 0.37865202 0.37865202] [0.12134798 0.62134798 0.37865202] [0.12134798 0.37865202 0.62134798] [0.87865202 0.62134798 0.62134798] [0.87865202 0.37865202 0.62134798] [0.12134798 0.62134798 0.62134798] [0.87865202 0.62134798 0.37865202] [0.12134798 0.37865202 0.37865202] [0.37865202 0.87865202 0.37865202] [0.62134798 0.12134798 0.37865202] [0.62134798 0.87865202 0.62134798] [0.37865202 0.12134798 0.62134798] [0.37865202 0.87865202 0.62134798] [0.62134798 0.12134798 0.62134798] [0.37865202 0.12134798 0.37865202] [0.62134798 0.87865202 0.37865202] [0.37865202 0.37865202 0.87865202] [0.62134798 0.62134798 0.87865202] [0.62134798 0.37865202 0.12134798] [0.37865202 0.62134798 0.12134798] [0.37865202 0.37865202 0.12134798] [0.62134798 0.62134798 0.12134798] [0.37865202 0.62134798 0.87865202] [0.62134798 0.37865202 0.87865202] [0.67470314 0.67470314 0.67470314] [0.32529686 0.32529686 0.67470314] [0.32529686 0.67470314 0.32529686] [0.67470314 0.32529686 0.32529686] [0.67470314 0.67470314 0.32529686] [0.32529686 0.32529686 0.32529686] [0.67470314 0.32529686 0.67470314] [0.32529686 0.67470314 0.67470314] [0.67470314 0.17470314 0.17470314] [0.32529686 0.82529686 0.17470314] [0.32529686 0.17470314 0.82529686] [0.67470314 0.82529686 0.82529686] [0.67470314 0.17470314 0.82529686] [0.32529686 0.82529686 0.82529686] [0.67470314 0.82529686 0.17470314] [0.32529686 0.17470314 0.17470314] [0.17470314 0.67470314 0.17470314] [0.82529686 0.32529686 0.17470314] [0.82529686 0.67470314 0.82529686] [0.17470314 0.32529686 0.82529686] [0.17470314 0.67470314 0.82529686] [0.82529686 0.32529686 0.82529686] [0.17470314 0.32529686 0.17470314] [0.82529686 0.67470314 0.17470314] [0.17470314 0.17470314 0.67470314] [0.82529686 0.82529686 0.67470314] [0.82529686 0.17470314 0.32529686] [0.17470314 0.82529686 0.32529686] [0.17470314 0.17470314 0.32529686] [0.82529686 0.82529686 0.32529686] [0.17470314 0.82529686 0.67470314] [0.82529686 0.17470314 0.67470314] [1. 1. 1. ] [1. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [1. 0.25 0.25 ] [1. 0.75 0.25 ] [1. 0.25 0.75 ] [1. 0.75 0.75 ] [0.25 1. 0.25 ] [0.25 1. 0.75 ] [0.75 1. 0.25 ] [0.75 1. 0.75 ] [0.25 0.25 1. ] [0.75 0.25 1. ] [0.25 0.75 1. ] [0.75 0.75 1. ] [0.25 0.5 0.75 ] [0.25 0.5 0.25 ] [0.75 0.5 0.75 ] [0.75 0.5 0.25 ] [0.25 0.75 0.5 ] [0.75 0.75 0.5 ] [0.25 0.25 0.5 ] [0.75 0.25 0.5 ] [0.5 0.25 0.75 ] [0.5 0.75 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.25 ] [0.70037082 1. 1. ] [0.29962918 1. 1. ] [1. 0.70037082 1. ] [1. 0.29962918 1. ] [1. 1. 0.70037082] [1. 1. 0.29962918] [0.70037082 0.5 0.5 ] [0.29962918 0.5 0.5 ] [1. 0.20037082 0.5 ] [1. 0.79962918 0.5 ] [1. 0.5 0.20037082] [1. 0.5 0.79962918] [0.20037082 1. 0.5 ] [0.79962918 1. 0.5 ] [0.5 0.70037082 0.5 ] [0.5 0.29962918 0.5 ] [0.5 1. 0.20037082] [0.5 1. 0.79962918] [0.20037082 0.5 1. ] [0.79962918 0.5 1. ] [0.5 0.20037082 1. ] [0.5 0.79962918 1. ] [0.5 0.5 0.70037082] [0.5 0.5 0.29962918]] cellpar = Cell([[11.134463601373731, 1.5759063270326067e-32, 5.9121449356958544e-33], [5.036391621834885e-32, 11.134463601373731, 7.8795443563525595e-19], [-5.9990772301493685e-33, 7.879544356352442e-19, 11.134463601373731]]) forces = [[ 1.04521741e-10 1.04521741e-10 1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 -1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 -1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 -1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 1.04521741e-10 -1.04521741e-10] [-1.04521741e-10 -1.04521741e-10 -1.04521741e-10] [ 1.04521741e-10 -1.04521741e-10 1.04521741e-10] [-1.04521741e-10 1.04521741e-10 1.04521741e-10] [-2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 -2.50957844e-10 2.50957844e-10] [ 2.50957844e-10 2.50957844e-10 2.50957844e-10] [-2.50957844e-10 2.50957844e-10 -2.50957844e-10] [ 2.50957844e-10 -2.50957844e-10 -2.50957844e-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] [ 3.09830917e-61 4.09898675e-29 -2.30933986e-28] [ 2.90033877e-61 5.63610678e-29 -6.51446108e-29] [-4.21056560e-62 -5.12373344e-30 3.51341721e-29] [-2.54142785e-61 -2.67166101e-29 2.47403129e-28] [ 5.12373344e-29 -1.39986448e-47 -1.97812709e-28] [ 5.85569536e-29 8.49501481e-48 1.20041755e-28] [-4.20878104e-29 -8.26191989e-48 -1.16747926e-28] [-3.51341721e-29 6.31946224e-48 8.92993542e-29] [-6.00208774e-29 3.51341721e-29 2.48634580e-48] [ 1.07964383e-28 2.78145529e-29 1.96835709e-48] [-4.39177152e-30 -3.91599627e-29 -2.77123959e-48] [ 7.02683443e-29 -1.39072765e-29 -9.84178545e-49] [-2.41547433e-29 -6.11226675e-48 -8.63715065e-29] [-5.41651821e-29 5.62017748e-48 7.94178683e-29] [ 5.19692963e-29 -9.63458997e-48 -1.36144917e-28] [ 4.64795819e-29 2.12375370e-48 3.00104387e-29] [ 7.90518873e-29 -3.25723054e-29 -2.30504975e-48] [-1.35412955e-29 -8.23457160e-30 -5.82737296e-49] [ 8.49075827e-29 5.85569536e-29 4.14390966e-48] [-6.36806870e-29 3.51341721e-29 2.48634580e-48] [ 2.89171851e-61 5.41651821e-29 -8.19797350e-29] [ 3.55053522e-62 -8.69204780e-31 -7.31961920e-29] [ 1.68053661e-61 4.53816390e-29 6.90789062e-29] [-1.67023400e-61 -3.56831436e-29 1.04304574e-29] [-2.35411974e-10 -3.33188234e-43 -9.14952400e-32] [ 2.35411974e-10 2.74485720e-31 1.24998381e-43] [ 3.65980960e-31 -2.35411974e-10 -1.64764478e-29] [ 1.46392384e-30 2.35411974e-10 1.68424287e-29] [ 1.26836340e-43 -1.66594383e-29 -2.35411974e-10] [-1.26836340e-43 1.66594383e-29 2.35411974e-10] [-2.35411974e-10 -3.33188227e-43 -1.24998362e-43] [ 2.35411974e-10 3.33188175e-43 -7.31961920e-31] [-1.06482623e-42 -2.35411974e-10 -1.66594383e-29] [ 1.09794288e-30 2.35411974e-10 1.66594383e-29] [ 1.26836340e-43 -1.66594383e-29 -2.35411974e-10] [-3.65980960e-31 1.59274763e-29 2.35411974e-10] [-2.35411974e-10 -3.33188227e-43 -1.24998362e-43] [ 2.35411974e-10 3.33188227e-43 1.24998362e-43] [-1.06482623e-42 -2.35411974e-10 -1.66594383e-29] [ 1.07506907e-30 2.35411974e-10 1.66594383e-29] [-2.78774559e-32 -1.66594383e-29 -2.35411974e-10] [-6.86214300e-32 1.59274763e-29 2.35411974e-10] [-2.35411974e-10 -3.33188227e-43 -1.24998362e-43] [ 2.35411974e-10 3.33188175e-43 -7.31961920e-31] [ 3.65980960e-31 -2.35411974e-10 -1.65679430e-29] [ 1.42675390e-30 2.35411974e-10 1.68424287e-29] [-2.28738100e-32 -1.66594383e-29 -2.35411974e-10] [ 2.28738100e-32 1.66594383e-29 2.35411974e-10]] stress = [ 2.28719618e-13 2.28719618e-13 2.28719618e-13 -1.36842845e-32 1.85587462e-33 1.80802598e-53] energy per atom = -17.271120602554053 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0