element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP14_59_a2e_e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6213', '3.1951233', '1.2765858', '0.9879524', '0.10290539', '0.5349343', '0.93167754', '0.013273987', '0.10001259', '0.88278527'] Parameter values for parameter set 1: ['2.8855', '3.9392826', '2.0286605', '0.92348121', '0.57288173', '0.9000734', '0.90527376', '0.33040183', '0.40582437', '0.85945374'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0. 0.9879524 ] [0. 0.85290539 0.5349343 ] [0. 0.68167754 0.01327399] [0. 0.85001259 0.88278527]] spacegroup = 59 cell = [[3.6213, 0, 0], [0, 11.5705, 0], [0, 0, 4.6229]] ========================================= Step Time Energy fmax BFGS: 0 18:13:03 -82.058313 5.9946 BFGS: 1 18:13:03 -83.435726 3.1191 BFGS: 2 18:13:03 -83.661632 5.5403 BFGS: 3 18:13:03 -84.317388 2.2848 BFGS: 4 18:13:03 -84.580398 1.7456 BFGS: 5 18:13:03 -84.876879 1.5818 BFGS: 6 18:13:03 -85.043309 2.0710 BFGS: 7 18:13:03 -85.108116 1.7629 BFGS: 8 18:13:03 -85.211449 0.7722 BFGS: 9 18:13:03 -85.341324 0.8126 BFGS: 10 18:13:03 -85.439600 0.8337 BFGS: 11 18:13:03 -85.512513 0.7834 BFGS: 12 18:13:03 -85.566946 0.6973 BFGS: 13 18:13:03 -85.606209 0.5401 BFGS: 14 18:13:03 -85.632044 0.3623 BFGS: 15 18:13:03 -85.648024 0.4556 BFGS: 16 18:13:03 -85.658187 0.4634 BFGS: 17 18:13:03 -85.678291 0.3238 BFGS: 18 18:13:03 -85.695720 0.5067 BFGS: 19 18:13:03 -85.706029 0.4145 BFGS: 20 18:13:03 -85.715973 0.2400 BFGS: 21 18:13:03 -85.726660 0.3193 BFGS: 22 18:13:03 -85.739462 0.4726 BFGS: 23 18:13:03 -85.750790 0.3263 BFGS: 24 18:13:03 -85.753811 0.1669 BFGS: 25 18:13:03 -85.756981 0.1106 BFGS: 26 18:13:03 -85.757188 0.1348 BFGS: 27 18:13:03 -85.758170 0.0750 BFGS: 28 18:13:03 -85.758443 0.0732 BFGS: 29 18:13:03 -85.759164 0.1648 BFGS: 30 18:13:03 -85.760016 0.1000 BFGS: 31 18:13:04 -85.760470 0.0676 BFGS: 32 18:13:04 -85.761176 0.0887 BFGS: 33 18:13:04 -85.761643 0.1126 BFGS: 34 18:13:04 -85.763648 0.1474 BFGS: 35 18:13:04 -85.765659 0.1742 BFGS: 36 18:13:04 -85.767782 0.1981 BFGS: 37 18:13:04 -85.770019 0.2151 BFGS: 38 18:13:04 -85.772356 0.2268 BFGS: 39 18:13:04 -85.774784 0.2338 BFGS: 40 18:13:04 -85.778934 0.2335 BFGS: 41 18:13:04 -85.783888 0.2212 BFGS: 42 18:13:04 -85.788201 0.2107 BFGS: 43 18:13:04 -85.792151 0.2035 BFGS: 44 18:13:04 -85.795868 0.1976 BFGS: 45 18:13:04 -85.799425 0.1927 BFGS: 46 18:13:04 -85.802886 0.1881 BFGS: 47 18:13:04 -85.806300 0.1836 BFGS: 48 18:13:04 -85.809712 0.1789 BFGS: 49 18:13:04 -85.813157 0.1815 BFGS: 50 18:13:04 -85.816670 0.1893 BFGS: 51 18:13:04 -85.820280 0.1948 BFGS: 52 18:13:04 -85.824011 0.1980 BFGS: 53 18:13:04 -85.827883 0.1989 BFGS: 54 18:13:04 -85.831912 0.1975 BFGS: 55 18:13:04 -85.836109 0.1936 BFGS: 56 18:13:04 -85.840480 0.1872 BFGS: 57 18:13:04 -85.845029 0.1782 BFGS: 58 18:13:04 -85.849752 0.1688 BFGS: 59 18:13:04 -85.854643 0.1659 BFGS: 60 18:13:04 -85.859691 0.1621 BFGS: 61 18:13:04 -85.864879 0.1570 BFGS: 62 18:13:04 -85.870187 0.1513 BFGS: 63 18:13:04 -85.875582 0.1602 BFGS: 64 18:13:04 -85.880999 0.1628 BFGS: 65 18:13:04 -85.886303 0.1555 BFGS: 66 18:13:04 -85.891082 0.1299 BFGS: 67 18:13:05 -85.893019 0.0854 BFGS: 68 18:13:05 -85.894014 0.0766 BFGS: 69 18:13:05 -85.895131 0.0919 BFGS: 70 18:13:05 -85.895931 0.0998 BFGS: 71 18:13:05 -85.896537 0.0973 BFGS: 72 18:13:05 -85.897066 0.0885 BFGS: 73 18:13:05 -85.898085 0.0670 BFGS: 74 18:13:05 -85.900127 0.0413 BFGS: 75 18:13:05 -85.902806 0.0596 BFGS: 76 18:13:05 -85.904070 0.0656 BFGS: 77 18:13:05 -85.904865 0.0570 BFGS: 78 18:13:05 -85.905288 0.0409 BFGS: 79 18:13:05 -85.905358 0.0165 BFGS: 80 18:13:05 -85.905367 0.0132 BFGS: 81 18:13:05 -85.905369 0.0051 BFGS: 82 18:13:05 -85.905373 0.0031 BFGS: 83 18:13:05 -85.905374 0.0007 BFGS: 84 18:13:05 -85.905375 0.0001 BFGS: 85 18:13:05 -85.905375 0.0000 BFGS: 86 18:13:05 -85.905375 0.0000 BFGS: 87 18:13:05 -85.905375 0.0000 BFGS: 88 18:13:05 -85.905375 0.0000 BFGS: 89 18:13:05 -85.905375 0.0000 BFGS: 90 18:13:05 -85.905375 0.0000 BFGS: 91 18:13:05 -85.905375 0.0000 Minimization converged after 91 steps. Maximum force component: 4.175858636120961e-09 eV/Angstrom Maximum stress component: 1.127379284233955e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 9.89409124e-01] [5.00000000e-01 5.00000000e-01 1.05908762e-02] [0.00000000e+00 8.62038324e-01 5.75841084e-01] [5.09326502e-33 1.37961676e-01 5.75841084e-01] [5.00000000e-01 3.62038324e-01 4.24158916e-01] [5.00000000e-01 6.37961676e-01 4.24158916e-01] [0.00000000e+00 6.95576677e-01 4.45449388e-02] [2.73490605e-33 3.04423323e-01 4.45449388e-02] [5.00000000e-01 1.95576677e-01 9.55455061e-01] [5.00000000e-01 8.04423323e-01 9.55455061e-01] [0.00000000e+00 8.57558714e-01 8.57888558e-01] [2.45663175e-33 1.42441286e-01 8.57888558e-01] [5.00000000e-01 3.57558714e-01 1.42111442e-01] [5.00000000e-01 6.42441286e-01 1.42111442e-01]] cellpar = Cell([3.4175589370229877, 11.37544562047221, 5.294176718064834]) forces = [[ 0.00000000e+00 0.00000000e+00 -3.88355570e-09] [ 0.00000000e+00 0.00000000e+00 3.88355570e-09] [-3.15934996e-32 1.28411414e-10 -1.59969182e-10] [-2.10623331e-32 -1.28411414e-10 -1.59969182e-10] [-1.05311665e-32 1.28411414e-10 1.59969182e-10] [ 0.00000000e+00 -1.28411414e-10 1.59969182e-10] [ 0.00000000e+00 1.65524138e-10 -1.30288480e-10] [ 0.00000000e+00 -1.65524138e-10 -1.30288480e-10] [ 3.36997330e-31 1.65524138e-10 1.30288480e-10] [-3.36997330e-31 -1.65524138e-10 1.30288480e-10] [ 0.00000000e+00 4.17585864e-09 1.88789746e-09] [ 0.00000000e+00 -4.17585864e-09 1.88789746e-09] [ 0.00000000e+00 4.17585864e-09 -1.88789746e-09] [ 0.00000000e+00 -4.17585864e-09 -1.88789746e-09]] stress = [-1.75395614e-11 1.12737928e-10 1.72111087e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.059611343477151 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0. 0.92348121] [0. 0.32288173 0.9000734 ] [0. 0.65527376 0.33040183] [0. 0.15582437 0.85945374]] spacegroup = 59 cell = [[2.8855, 0, 0], [0, 11.3668, 0], [0, 0, 5.8537]] ========================================= Step Time Energy fmax BFGS: 0 18:13:10 -76.437408 4.4754 BFGS: 1 18:13:10 -78.151929 3.9537 BFGS: 2 18:13:10 -77.967151 3.2839 BFGS: 3 18:13:10 -78.340843 4.4968 BFGS: 4 18:13:10 -79.197466 4.7199 BFGS: 5 18:13:10 -79.746067 3.4472 BFGS: 6 18:13:10 -80.252699 5.5796 BFGS: 7 18:13:10 -79.879016 7.2291 BFGS: 8 18:13:10 -80.620676 2.3597 BFGS: 9 18:13:10 -80.735546 1.4124 BFGS: 10 18:13:10 -80.859607 1.3851 BFGS: 11 18:13:10 -80.950474 0.4071 BFGS: 12 18:13:10 -81.000222 0.4744 BFGS: 13 18:13:11 -81.011147 0.4290 BFGS: 14 18:13:11 -81.025470 0.3707 BFGS: 15 18:13:11 -81.039506 0.5140 BFGS: 16 18:13:11 -81.053700 0.8711 BFGS: 17 18:13:11 -81.072352 1.1201 BFGS: 18 18:13:11 -81.090072 1.1972 BFGS: 19 18:13:11 -81.103056 1.1242 BFGS: 20 18:13:11 -81.114330 0.6222 BFGS: 21 18:13:11 -81.116117 0.4225 BFGS: 22 18:13:11 -81.116865 0.0600 BFGS: 23 18:13:11 -81.117023 0.0439 BFGS: 24 18:13:12 -81.117747 0.1539 BFGS: 25 18:13:12 -81.118193 0.1630 BFGS: 26 18:13:12 -81.118634 0.0883 BFGS: 27 18:13:12 -81.118817 0.0678 BFGS: 28 18:13:12 -81.119080 0.1323 BFGS: 29 18:13:12 -81.119609 0.2340 BFGS: 30 18:13:12 -81.120754 0.3743 BFGS: 31 18:13:13 -81.122479 0.4421 BFGS: 32 18:13:13 -81.124220 0.3837 BFGS: 33 18:13:13 -81.125906 0.2041 BFGS: 34 18:13:13 -81.127312 0.1546 BFGS: 35 18:13:13 -81.128543 0.3066 BFGS: 36 18:13:13 -81.131091 0.4889 BFGS: 37 18:13:13 -81.133287 0.5391 BFGS: 38 18:13:14 -81.135292 0.5157 BFGS: 39 18:13:14 -81.137155 0.4459 BFGS: 40 18:13:14 -81.138865 0.3473 BFGS: 41 18:13:14 -81.140427 0.2356 BFGS: 42 18:13:14 -81.141880 0.1745 BFGS: 43 18:13:15 -81.143286 0.1930 BFGS: 44 18:13:15 -81.144703 0.1899 BFGS: 45 18:13:15 -81.146136 0.2189 BFGS: 46 18:13:15 -81.147097 0.2180 BFGS: 47 18:13:15 -81.147626 0.1292 BFGS: 48 18:13:15 -81.147912 0.0847 BFGS: 49 18:13:15 -81.148130 0.0747 BFGS: 50 18:13:16 -81.148545 0.1774 BFGS: 51 18:13:16 -81.149422 0.3160 BFGS: 52 18:13:16 -81.151437 0.4838 BFGS: 53 18:13:16 -81.153717 0.5696 BFGS: 54 18:13:16 -81.156346 0.5762 BFGS: 55 18:13:16 -81.158741 0.5579 BFGS: 56 18:13:16 -81.161586 0.4746 BFGS: 57 18:13:16 -81.163534 0.3961 BFGS: 58 18:13:17 -81.165271 0.2249 BFGS: 59 18:13:17 -81.165743 0.0930 BFGS: 60 18:13:17 -81.165771 0.0258 BFGS: 61 18:13:17 -81.165804 0.0093 BFGS: 62 18:13:17 -81.165808 0.0011 BFGS: 63 18:13:17 -81.165807 0.0007 BFGS: 64 18:13:17 -81.165806 0.0002 BFGS: 65 18:13:17 -81.165806 0.0001 BFGS: 66 18:13:18 -81.165806 0.0000 BFGS: 67 18:13:18 -81.165806 0.0000 BFGS: 68 18:13:18 -81.165806 0.0000 BFGS: 69 18:13:18 -81.165806 0.0000 BFGS: 70 18:13:18 -81.165806 0.0000 BFGS: 71 18:13:18 -81.165806 0.0000 BFGS: 72 18:13:18 -81.165806 0.0000 Minimization converged after 72 steps. Maximum force component: 9.32641968034189e-09 eV/Angstrom Maximum stress component: 2.8593496077711265e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 9.62411525e-01] [5.00000000e-01 5.00000000e-01 3.75884753e-02] [5.23315652e-34 3.10610692e-01 9.39617023e-01] [0.00000000e+00 6.89389308e-01 9.39617023e-01] [5.00000000e-01 8.10610692e-01 6.03829774e-02] [5.00000000e-01 1.89389308e-01 6.03829774e-02] [0.00000000e+00 6.41652573e-01 3.42451397e-01] [3.20051726e-37 3.58347427e-01 3.42451397e-01] [5.00000000e-01 1.41652573e-01 6.57548603e-01] [5.00000000e-01 8.58347427e-01 6.57548603e-01] [1.44650831e-35 1.44681221e-01 8.32339106e-01] [0.00000000e+00 8.55318779e-01 8.32339106e-01] [5.00000000e-01 6.44681221e-01 1.67660894e-01] [5.00000000e-01 3.55318779e-01 1.67660894e-01]] cellpar = Cell([3.0031484305752385, 11.22277848007108, 5.3178342930162605]) forces = [[ 0.00000000e+00 0.00000000e+00 -9.32641968e-09] [ 0.00000000e+00 0.00000000e+00 9.32641968e-09] [ 7.40333247e-32 -2.45557044e-09 -4.89175037e-10] [-1.48066649e-31 2.45557044e-09 -4.89175037e-10] [ 0.00000000e+00 -2.45557044e-09 4.89175037e-10] [ 1.48066649e-31 2.45557044e-09 4.89175037e-10] [-1.48066649e-31 -1.96013592e-09 1.85177657e-09] [ 1.48066649e-31 1.96013592e-09 1.85177657e-09] [ 0.00000000e+00 -1.96013592e-09 -1.85177657e-09] [ 0.00000000e+00 1.96013592e-09 -1.85177657e-09] [-4.44199948e-31 -5.26369882e-09 4.79761559e-09] [ 0.00000000e+00 5.26369882e-09 4.79761559e-09] [ 1.48066649e-31 -5.26369882e-09 -4.79761559e-09] [-2.96133299e-31 5.26369882e-09 -4.79761559e-09]] stress = [1.06074198e-10 2.85934961e-10 2.01973649e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -5.7210707179028955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1