element(s): ['O', 'V'] AFLOW prototype label: A3B2_cI80_206_e_ad Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.3535', '0.29763846', '0.64277932', '0.36268023', '0.083489572'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V', 'V'] representative atom coordinates = [[0.14277932 0.86268023 0.58348957] [0. 0. 0. ] [0.29763846 0. 0.25 ]] spacegroup = 206 cell = [[9.3535, 0, 0], [0, 9.3535, 0], [0, 0, 9.3535]] ========================================= Step Time Energy fmax BFGS: 0 15:22:56 -507.422912 2.813948 BFGS: 1 15:22:56 -510.184339 2.662895 BFGS: 2 15:22:57 -513.253581 2.069399 BFGS: 3 15:22:58 -515.634666 1.120481 BFGS: 4 15:22:58 -517.680966 1.515752 BFGS: 5 15:22:58 -519.732053 1.634806 BFGS: 6 15:22:59 -521.736486 1.536678 BFGS: 7 15:22:59 -523.595528 1.313382 BFGS: 8 15:23:00 -525.166470 1.193627 BFGS: 9 15:23:00 -526.712670 1.314377 BFGS: 10 15:23:00 -528.393626 1.517758 BFGS: 11 15:23:01 -530.170790 1.687480 BFGS: 12 15:23:01 -531.921083 1.775550 BFGS: 13 15:23:02 -533.393109 1.825892 BFGS: 14 15:23:02 -535.008005 1.920317 BFGS: 15 15:23:03 -537.443748 1.860293 BFGS: 16 15:23:03 -539.234357 1.642063 BFGS: 17 15:23:03 -540.150156 1.863898 BFGS: 18 15:23:04 -540.684461 2.025070 BFGS: 19 15:23:04 -541.096057 2.120565 BFGS: 20 15:23:05 -541.462894 2.165995 BFGS: 21 15:23:05 -541.796759 2.178173 BFGS: 22 15:23:06 -542.097956 2.171728 BFGS: 23 15:23:06 -542.372786 2.157025 BFGS: 24 15:23:06 -542.631990 2.139916 BFGS: 25 15:23:06 -542.884021 2.139226 BFGS: 26 15:23:07 -543.139807 2.122800 BFGS: 27 15:23:07 -543.391740 2.114382 BFGS: 28 15:23:07 -543.642742 2.114979 BFGS: 29 15:23:07 -543.894120 2.126425 BFGS: 30 15:23:07 -544.146819 2.150746 BFGS: 31 15:23:08 -544.401603 2.189860 BFGS: 32 15:23:08 -544.664771 2.243794 BFGS: 33 15:23:08 -544.929849 2.333827 BFGS: 34 15:23:09 -545.213662 2.412475 BFGS: 35 15:23:09 -545.517471 2.501921 BFGS: 36 15:23:09 -545.841595 2.598706 BFGS: 37 15:23:10 -546.185322 2.696825 BFGS: 38 15:23:10 -546.546534 2.787930 BFGS: 39 15:23:10 -546.921480 2.861864 BFGS: 40 15:23:11 -547.304719 2.907749 BFGS: 41 15:23:11 -547.689214 2.915771 BFGS: 42 15:23:11 -548.067864 2.875909 BFGS: 43 15:23:11 -548.435632 2.780613 BFGS: 44 15:23:12 -548.787537 2.627866 BFGS: 45 15:23:12 -549.120004 2.421583 BFGS: 46 15:23:12 -549.431808 2.171036 BFGS: 47 15:23:13 -549.724422 1.889162 BFGS: 48 15:23:13 -550.001653 1.590253 BFGS: 49 15:23:13 -550.268709 1.287737 BFGS: 50 15:23:13 -550.531058 0.992624 BFGS: 51 15:23:13 -550.793456 0.900132 BFGS: 52 15:23:14 -551.059385 0.901556 BFGS: 53 15:23:14 -551.331642 0.897777 BFGS: 54 15:23:14 -551.609179 0.845467 BFGS: 55 15:23:14 -551.885181 0.825587 BFGS: 56 15:23:15 -552.165173 0.793837 BFGS: 57 15:23:15 -552.446535 0.750032 BFGS: 58 15:23:15 -552.726270 0.693297 BFGS: 59 15:23:15 -553.000981 0.661234 BFGS: 60 15:23:16 -553.266669 0.748498 BFGS: 61 15:23:16 -553.517996 0.810010 BFGS: 62 15:23:16 -553.742732 0.807960 BFGS: 63 15:23:16 -553.837442 0.642671 BFGS: 64 15:23:17 -553.905689 0.283548 BFGS: 65 15:23:17 -553.925407 0.026517 BFGS: 66 15:23:17 -553.927701 0.011422 BFGS: 67 15:23:17 -553.927781 0.006897 BFGS: 68 15:23:18 -553.927793 0.005353 BFGS: 69 15:23:18 -553.927803 0.003012 BFGS: 70 15:23:18 -553.927806 0.003093 BFGS: 71 15:23:18 -553.927807 0.002460 BFGS: 72 15:23:19 -553.927806 0.001333 BFGS: 73 15:23:19 -553.927802 0.000286 BFGS: 74 15:23:19 -553.927800 0.000055 BFGS: 75 15:23:19 -553.927800 0.000016 BFGS: 76 15:23:19 -553.927800 0.000010 BFGS: 77 15:23:20 -553.927800 0.000004 BFGS: 78 15:23:20 -553.927800 0.000001 BFGS: 79 15:23:20 -553.927800 0.000000 BFGS: 80 15:23:20 -553.927800 0.000000 Minimization converged after 80 steps. Maximum force component: 4.220275747854631e-09 eV/Angstrom Maximum stress component: 6.414845268073301e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.71655428e-01 9.09313104e-01 6.03718302e-01] [3.28344572e-01 9.06868960e-02 1.03718302e-01] [8.28344572e-01 4.09313104e-01 8.96281698e-01] [6.71655428e-01 5.90686896e-01 3.96281698e-01] [6.03718302e-01 1.71655428e-01 9.09313104e-01] [1.03718302e-01 3.28344572e-01 9.06868960e-02] [8.96281698e-01 8.28344572e-01 4.09313104e-01] [3.96281698e-01 6.71655428e-01 5.90686896e-01] [9.09313104e-01 6.03718302e-01 1.71655428e-01] [9.06868960e-02 1.03718302e-01 3.28344572e-01] [4.09313104e-01 8.96281698e-01 8.28344572e-01] [5.90686896e-01 3.96281698e-01 6.71655428e-01] [6.71655428e-01 4.09313104e-01 1.03718302e-01] [8.28344572e-01 5.90686896e-01 6.03718302e-01] [3.28344572e-01 9.09313104e-01 3.96281698e-01] [1.71655428e-01 9.06868960e-02 8.96281698e-01] [1.03718302e-01 6.71655428e-01 4.09313104e-01] [6.03718302e-01 8.28344572e-01 5.90686896e-01] [3.96281698e-01 3.28344572e-01 9.09313104e-01] [8.96281698e-01 1.71655428e-01 9.06868960e-02] [4.09313104e-01 1.03718302e-01 6.71655428e-01] [5.90686896e-01 6.03718302e-01 8.28344572e-01] [9.09313104e-01 3.96281698e-01 3.28344572e-01] [9.06868960e-02 8.96281698e-01 1.71655428e-01] [8.28344572e-01 9.06868960e-02 3.96281698e-01] [6.71655428e-01 9.09313104e-01 8.96281698e-01] [1.71655428e-01 5.90686896e-01 1.03718302e-01] [3.28344572e-01 4.09313104e-01 6.03718302e-01] [3.96281698e-01 8.28344572e-01 9.06868960e-02] [8.96281698e-01 6.71655428e-01 9.09313104e-01] [1.03718302e-01 1.71655428e-01 5.90686896e-01] [6.03718302e-01 3.28344572e-01 4.09313104e-01] [9.06868960e-02 3.96281698e-01 8.28344572e-01] [9.09313104e-01 8.96281698e-01 6.71655428e-01] [5.90686896e-01 1.03718302e-01 1.71655428e-01] [4.09313104e-01 6.03718302e-01 3.28344572e-01] [3.28344572e-01 5.90686896e-01 8.96281698e-01] [1.71655428e-01 4.09313104e-01 3.96281698e-01] [6.71655428e-01 9.06868960e-02 6.03718302e-01] [8.28344572e-01 9.09313104e-01 1.03718302e-01] [8.96281698e-01 3.28344572e-01 5.90686896e-01] [3.96281698e-01 1.71655428e-01 4.09313104e-01] [6.03718302e-01 6.71655428e-01 9.06868960e-02] [1.03718302e-01 8.28344572e-01 9.09313104e-01] [5.90686896e-01 8.96281698e-01 3.28344572e-01] [4.09313104e-01 3.96281698e-01 1.71655428e-01] [9.06868960e-02 6.03718302e-01 6.71655428e-01] [9.09313104e-01 1.03718302e-01 8.28344572e-01] [2.37391998e-17 5.99183178e-70 9.49567990e-17] [5.00000000e-01 4.31756982e-54 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.49567990e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.37391998e-17 5.00000000e-01 9.49567990e-17] [5.00000000e-01 4.31756982e-54 9.49567990e-17] [2.37391998e-17 5.99183178e-70 5.00000000e-01] [2.36219843e-01 0.00000000e+00 2.50000000e-01] [2.63780157e-01 0.00000000e+00 7.50000000e-01] [7.63780157e-01 5.00000000e-01 2.50000000e-01] [7.36219843e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.36219843e-01 9.49567990e-17] [7.50000000e-01 2.63780157e-01 9.49567990e-17] [2.50000000e-01 7.63780157e-01 5.00000000e-01] [7.50000000e-01 7.36219843e-01 5.00000000e-01] [2.37391998e-17 2.50000000e-01 2.36219843e-01] [2.99445691e-34 7.50000000e-01 2.63780157e-01] [5.00000000e-01 2.50000000e-01 7.63780157e-01] [5.00000000e-01 7.50000000e-01 7.36219843e-01] [7.63780157e-01 4.84988509e-34 7.50000000e-01] [7.36219843e-01 4.88912873e-34 2.50000000e-01] [2.36219843e-01 5.00000000e-01 7.50000000e-01] [2.63780157e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 7.63780157e-01 9.49567990e-17] [2.50000000e-01 7.36219843e-01 9.49567990e-17] [7.50000000e-01 2.36219843e-01 5.00000000e-01] [2.50000000e-01 2.63780157e-01 5.00000000e-01] [5.70262810e-34 7.50000000e-01 7.63780157e-01] [2.37391998e-17 2.50000000e-01 7.36219843e-01] [5.00000000e-01 7.50000000e-01 2.36219843e-01] [5.00000000e-01 2.50000000e-01 2.63780157e-01]] cellpar = Cell([[9.672558955048322, -3.6544646866137454e-37, 0.0], [-9.789523968926802e-37, 9.672558955048322, 0.0], [0.0, 0.0, 9.672558955048322]]) forces = [[-1.65378073e-09 2.89190714e-10 5.70412722e-10] [ 1.65378073e-09 -2.89190714e-10 5.70412722e-10] [ 1.65378073e-09 2.89190714e-10 -5.70412722e-10] [-1.65378073e-09 -2.89190714e-10 -5.70412722e-10] [ 5.70412722e-10 -1.65378073e-09 2.89190714e-10] [ 5.70412722e-10 1.65378073e-09 -2.89190714e-10] [-5.70412722e-10 1.65378073e-09 2.89190714e-10] [-5.70412722e-10 -1.65378073e-09 -2.89190714e-10] [ 2.89190714e-10 5.70412722e-10 -1.65378073e-09] [-2.89190714e-10 5.70412722e-10 1.65378073e-09] [ 2.89190714e-10 -5.70412722e-10 1.65378073e-09] [-2.89190714e-10 -5.70412722e-10 -1.65378073e-09] [-1.65378073e-09 2.89190714e-10 5.70412722e-10] [ 1.65378073e-09 -2.89190714e-10 5.70412722e-10] [ 1.65378073e-09 2.89190714e-10 -5.70412722e-10] [-1.65378073e-09 -2.89190714e-10 -5.70412722e-10] [ 5.70412722e-10 -1.65378073e-09 2.89190714e-10] [ 5.70412722e-10 1.65378073e-09 -2.89190714e-10] [-5.70412722e-10 1.65378073e-09 2.89190714e-10] [-5.70412722e-10 -1.65378073e-09 -2.89190714e-10] [ 2.89190714e-10 5.70412722e-10 -1.65378073e-09] [-2.89190714e-10 5.70412722e-10 1.65378073e-09] [ 2.89190714e-10 -5.70412722e-10 1.65378073e-09] [-2.89190714e-10 -5.70412722e-10 -1.65378073e-09] [ 1.65378073e-09 -2.89190714e-10 -5.70412722e-10] [-1.65378073e-09 2.89190714e-10 -5.70412722e-10] [-1.65378073e-09 -2.89190714e-10 5.70412722e-10] [ 1.65378073e-09 2.89190714e-10 5.70412722e-10] [-5.70412722e-10 1.65378073e-09 -2.89190714e-10] [-5.70412722e-10 -1.65378073e-09 2.89190714e-10] [ 5.70412722e-10 -1.65378073e-09 -2.89190714e-10] [ 5.70412722e-10 1.65378073e-09 2.89190714e-10] [-2.89190714e-10 -5.70412722e-10 1.65378073e-09] [ 2.89190714e-10 -5.70412722e-10 -1.65378073e-09] [-2.89190714e-10 5.70412722e-10 -1.65378073e-09] [ 2.89190714e-10 5.70412722e-10 1.65378073e-09] [ 1.65378073e-09 -2.89190714e-10 -5.70412722e-10] [-1.65378073e-09 2.89190714e-10 -5.70412722e-10] [-1.65378073e-09 -2.89190714e-10 5.70412722e-10] [ 1.65378073e-09 2.89190714e-10 5.70412722e-10] [-5.70412722e-10 1.65378073e-09 -2.89190714e-10] [-5.70412722e-10 -1.65378073e-09 2.89190714e-10] [ 5.70412722e-10 -1.65378073e-09 -2.89190714e-10] [ 5.70412722e-10 1.65378073e-09 2.89190714e-10] [-2.89190714e-10 -5.70412722e-10 1.65378073e-09] [ 2.89190714e-10 -5.70412722e-10 -1.65378073e-09] [-2.89190714e-10 5.70412722e-10 -1.65378073e-09] [ 2.89190714e-10 5.70412722e-10 1.65378073e-09] [ 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] [ 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] [ 4.22027575e-09 -1.95335772e-27 0.00000000e+00] [-4.22027575e-09 6.53153989e-27 -1.11911120e-28] [-4.22027575e-09 6.51119242e-28 1.30223848e-27] [ 4.22027575e-09 -1.30223848e-27 -1.95335772e-27] [ 3.90671545e-27 4.22027575e-09 3.25559621e-28] [-3.90671545e-27 -4.22027575e-09 1.62779810e-27] [ 1.30223848e-27 -4.22027575e-09 1.30223848e-27] [-1.30223848e-27 4.22027575e-09 -6.51119242e-28] [-1.95335772e-27 5.20895393e-27 4.22027575e-09] [-3.25559621e-27 1.23002211e-64 -4.22027575e-09] [ 8.24708649e-28 -1.84081075e-28 -4.22027575e-09] [ 2.39845877e-27 -1.46247486e-27 4.22027575e-09] [-4.22027575e-09 -6.51119242e-28 1.30223848e-27] [ 4.22027575e-09 -2.62482444e-27 -1.19159908e-27] [ 4.22027575e-09 -6.51119242e-28 -1.30223848e-27] [-4.22027575e-09 -3.25559621e-27 6.51119242e-28] [-1.30223848e-27 -4.22027575e-09 -1.62779810e-27] [ 3.90671545e-27 4.22027575e-09 -3.25400656e-28] [-1.30223848e-27 4.22027575e-09 -1.30223848e-27] [-3.90671545e-27 -4.22027575e-09 3.25559621e-27] [-1.95335772e-27 -3.90671545e-27 -4.22027575e-09] [-6.51119242e-28 2.46004422e-65 4.22027575e-09] [-8.24509943e-28 1.84399004e-28 4.22027575e-09] [ 2.80922345e-27 -1.14200211e-27 -4.22027575e-09]] stress = [-6.41484527e-11 -6.41484527e-11 -6.41484527e-11 0.00000000e+00 0.00000000e+00 9.49752192e-29] energy per atom = -6.859848549578073 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0