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 16:00:57 -82.058313 5.994580 BFGS: 1 16:00:57 -83.435726 3.119133 BFGS: 2 16:00:57 -83.661632 5.540296 BFGS: 3 16:00:57 -84.317388 2.284785 BFGS: 4 16:00:57 -84.580398 1.745583 BFGS: 5 16:00:57 -84.876879 1.581773 BFGS: 6 16:00:57 -85.043309 2.071043 BFGS: 7 16:00:57 -85.108116 1.762923 BFGS: 8 16:00:57 -85.211449 0.772236 BFGS: 9 16:00:58 -85.341324 0.812630 BFGS: 10 16:00:58 -85.439600 0.833705 BFGS: 11 16:00:58 -85.512513 0.783415 BFGS: 12 16:00:58 -85.566946 0.697273 BFGS: 13 16:00:58 -85.606209 0.540060 BFGS: 14 16:00:58 -85.632044 0.362308 BFGS: 15 16:00:58 -85.648024 0.455619 BFGS: 16 16:00:58 -85.658187 0.463428 BFGS: 17 16:00:58 -85.678291 0.323845 BFGS: 18 16:00:58 -85.695720 0.506698 BFGS: 19 16:00:58 -85.706029 0.414468 BFGS: 20 16:00:58 -85.715973 0.239983 BFGS: 21 16:00:58 -85.726660 0.319310 BFGS: 22 16:00:58 -85.739462 0.472589 BFGS: 23 16:00:58 -85.750790 0.326292 BFGS: 24 16:00:58 -85.753811 0.166912 BFGS: 25 16:00:58 -85.756981 0.110590 BFGS: 26 16:00:58 -85.757188 0.134764 BFGS: 27 16:00:58 -85.758170 0.075020 BFGS: 28 16:00:58 -85.758443 0.073177 BFGS: 29 16:00:58 -85.759164 0.164801 BFGS: 30 16:00:58 -85.760016 0.099982 BFGS: 31 16:00:58 -85.760470 0.067647 BFGS: 32 16:00:58 -85.761176 0.088687 BFGS: 33 16:00:58 -85.761643 0.112576 BFGS: 34 16:00:58 -85.763648 0.147428 BFGS: 35 16:00:59 -85.765659 0.174228 BFGS: 36 16:00:59 -85.767782 0.198107 BFGS: 37 16:00:59 -85.770019 0.215148 BFGS: 38 16:00:59 -85.772356 0.226804 BFGS: 39 16:00:59 -85.774784 0.233839 BFGS: 40 16:00:59 -85.778934 0.233459 BFGS: 41 16:00:59 -85.783888 0.221158 BFGS: 42 16:00:59 -85.788201 0.210731 BFGS: 43 16:00:59 -85.792151 0.203518 BFGS: 44 16:00:59 -85.795868 0.197588 BFGS: 45 16:00:59 -85.799425 0.192658 BFGS: 46 16:00:59 -85.802886 0.188092 BFGS: 47 16:00:59 -85.806300 0.183620 BFGS: 48 16:00:59 -85.809712 0.178908 BFGS: 49 16:01:00 -85.813157 0.181481 BFGS: 50 16:01:00 -85.816670 0.189265 BFGS: 51 16:01:00 -85.820280 0.194792 BFGS: 52 16:01:00 -85.824011 0.198024 BFGS: 53 16:01:00 -85.827883 0.198948 BFGS: 54 16:01:00 -85.831912 0.197494 BFGS: 55 16:01:00 -85.836109 0.193597 BFGS: 56 16:01:00 -85.840480 0.187185 BFGS: 57 16:01:00 -85.845029 0.178206 BFGS: 58 16:01:00 -85.849752 0.168779 BFGS: 59 16:01:00 -85.854643 0.165853 BFGS: 60 16:01:00 -85.859691 0.162080 BFGS: 61 16:01:00 -85.864879 0.157001 BFGS: 62 16:01:00 -85.870187 0.151334 BFGS: 63 16:01:00 -85.875582 0.160178 BFGS: 64 16:01:00 -85.880999 0.162832 BFGS: 65 16:01:00 -85.886303 0.155537 BFGS: 66 16:01:00 -85.891082 0.129892 BFGS: 67 16:01:01 -85.893019 0.085421 BFGS: 68 16:01:01 -85.894014 0.076628 BFGS: 69 16:01:01 -85.895131 0.091866 BFGS: 70 16:01:01 -85.895931 0.099758 BFGS: 71 16:01:01 -85.896537 0.097275 BFGS: 72 16:01:01 -85.897066 0.088549 BFGS: 73 16:01:01 -85.898085 0.067041 BFGS: 74 16:01:01 -85.900127 0.041274 BFGS: 75 16:01:01 -85.902806 0.059570 BFGS: 76 16:01:01 -85.904070 0.065636 BFGS: 77 16:01:01 -85.904865 0.056961 BFGS: 78 16:01:01 -85.905288 0.040910 BFGS: 79 16:01:01 -85.905358 0.016534 BFGS: 80 16:01:01 -85.905367 0.013174 BFGS: 81 16:01:01 -85.905369 0.005131 BFGS: 82 16:01:01 -85.905373 0.003109 BFGS: 83 16:01:01 -85.905374 0.000715 BFGS: 84 16:01:02 -85.905375 0.000106 BFGS: 85 16:01:02 -85.905375 0.000022 BFGS: 86 16:01:02 -85.905375 0.000006 BFGS: 87 16:01:02 -85.905375 0.000001 BFGS: 88 16:01:02 -85.905375 0.000000 BFGS: 89 16:01:02 -85.905375 0.000000 BFGS: 90 16:01:02 -85.905375 0.000000 BFGS: 91 16:01:02 -85.905375 0.000000 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 16:01:05 -76.437408 4.475389 BFGS: 1 16:01:05 -78.151929 3.953726 BFGS: 2 16:01:05 -77.967151 3.283879 BFGS: 3 16:01:05 -78.340843 4.496817 BFGS: 4 16:01:06 -79.197466 4.719937 BFGS: 5 16:01:06 -79.746067 3.447202 BFGS: 6 16:01:06 -80.252699 5.579581 BFGS: 7 16:01:06 -79.879016 7.229083 BFGS: 8 16:01:06 -80.620676 2.359732 BFGS: 9 16:01:06 -80.735546 1.412362 BFGS: 10 16:01:06 -80.859607 1.385061 BFGS: 11 16:01:06 -80.950474 0.407133 BFGS: 12 16:01:06 -81.000222 0.474410 BFGS: 13 16:01:06 -81.011147 0.429048 BFGS: 14 16:01:06 -81.025470 0.370721 BFGS: 15 16:01:06 -81.039506 0.513994 BFGS: 16 16:01:06 -81.053700 0.871114 BFGS: 17 16:01:06 -81.072352 1.120123 BFGS: 18 16:01:06 -81.090072 1.197193 BFGS: 19 16:01:06 -81.103056 1.124218 BFGS: 20 16:01:06 -81.114330 0.622175 BFGS: 21 16:01:06 -81.116117 0.422477 BFGS: 22 16:01:07 -81.116865 0.060007 BFGS: 23 16:01:07 -81.117023 0.043852 BFGS: 24 16:01:07 -81.117747 0.153916 BFGS: 25 16:01:07 -81.118193 0.162990 BFGS: 26 16:01:07 -81.118634 0.088287 BFGS: 27 16:01:07 -81.118817 0.067762 BFGS: 28 16:01:07 -81.119080 0.132345 BFGS: 29 16:01:07 -81.119609 0.233991 BFGS: 30 16:01:07 -81.120754 0.374281 BFGS: 31 16:01:07 -81.122479 0.442136 BFGS: 32 16:01:07 -81.124220 0.383713 BFGS: 33 16:01:07 -81.125906 0.204100 BFGS: 34 16:01:07 -81.127312 0.154615 BFGS: 35 16:01:07 -81.128543 0.306584 BFGS: 36 16:01:07 -81.131091 0.488924 BFGS: 37 16:01:07 -81.133287 0.539107 BFGS: 38 16:01:07 -81.135292 0.515744 BFGS: 39 16:01:07 -81.137155 0.445947 BFGS: 40 16:01:07 -81.138865 0.347296 BFGS: 41 16:01:07 -81.140427 0.235605 BFGS: 42 16:01:07 -81.141880 0.174489 BFGS: 43 16:01:07 -81.143286 0.192962 BFGS: 44 16:01:07 -81.144703 0.189923 BFGS: 45 16:01:07 -81.146136 0.218903 BFGS: 46 16:01:07 -81.147097 0.217964 BFGS: 47 16:01:07 -81.147626 0.129239 BFGS: 48 16:01:07 -81.147912 0.084658 BFGS: 49 16:01:07 -81.148130 0.074727 BFGS: 50 16:01:07 -81.148545 0.177428 BFGS: 51 16:01:07 -81.149422 0.315972 BFGS: 52 16:01:07 -81.151437 0.483800 BFGS: 53 16:01:07 -81.153717 0.569640 BFGS: 54 16:01:07 -81.156346 0.576210 BFGS: 55 16:01:07 -81.158741 0.557897 BFGS: 56 16:01:07 -81.161586 0.474600 BFGS: 57 16:01:07 -81.163534 0.396074 BFGS: 58 16:01:07 -81.165271 0.224942 BFGS: 59 16:01:07 -81.165743 0.093034 BFGS: 60 16:01:07 -81.165771 0.025796 BFGS: 61 16:01:07 -81.165804 0.009324 BFGS: 62 16:01:07 -81.165808 0.001125 BFGS: 63 16:01:07 -81.165807 0.000683 BFGS: 64 16:01:07 -81.165806 0.000176 BFGS: 65 16:01:07 -81.165806 0.000101 BFGS: 66 16:01:08 -81.165806 0.000013 BFGS: 67 16:01:08 -81.165806 0.000004 BFGS: 68 16:01:08 -81.165806 0.000001 BFGS: 69 16:01:08 -81.165806 0.000000 BFGS: 70 16:01:08 -81.165806 0.000000 BFGS: 71 16:01:08 -81.165806 0.000000 BFGS: 72 16:01:08 -81.165806 0.000000 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