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 18:12:38 -507.422912 2.8139 BFGS: 1 18:12:38 -510.184339 2.6629 BFGS: 2 18:12:38 -513.253581 2.0694 BFGS: 3 18:12:38 -515.634666 1.1205 BFGS: 4 18:12:38 -517.680966 1.5158 BFGS: 5 18:12:38 -519.732053 1.6348 BFGS: 6 18:12:38 -521.736486 1.5367 BFGS: 7 18:12:39 -523.595528 1.3134 BFGS: 8 18:12:39 -525.166470 1.1936 BFGS: 9 18:12:39 -526.712670 1.3144 BFGS: 10 18:12:39 -528.393626 1.5178 BFGS: 11 18:12:39 -530.170790 1.6875 BFGS: 12 18:12:39 -531.921083 1.7756 BFGS: 13 18:12:39 -533.393109 1.8259 BFGS: 14 18:12:39 -535.008005 1.9203 BFGS: 15 18:12:39 -537.443748 1.8603 BFGS: 16 18:12:39 -539.234357 1.6421 BFGS: 17 18:12:40 -540.150156 1.8639 BFGS: 18 18:12:40 -540.684461 2.0251 BFGS: 19 18:12:40 -541.096057 2.1206 BFGS: 20 18:12:40 -541.462894 2.1660 BFGS: 21 18:12:40 -541.796759 2.1782 BFGS: 22 18:12:40 -542.097956 2.1717 BFGS: 23 18:12:40 -542.372786 2.1570 BFGS: 24 18:12:40 -542.631990 2.1399 BFGS: 25 18:12:40 -542.884021 2.1392 BFGS: 26 18:12:40 -543.139807 2.1228 BFGS: 27 18:12:41 -543.391740 2.1144 BFGS: 28 18:12:41 -543.642742 2.1150 BFGS: 29 18:12:41 -543.894120 2.1264 BFGS: 30 18:12:41 -544.146819 2.1507 BFGS: 31 18:12:41 -544.401603 2.1899 BFGS: 32 18:12:41 -544.664771 2.2438 BFGS: 33 18:12:41 -544.929849 2.3338 BFGS: 34 18:12:41 -545.213662 2.4125 BFGS: 35 18:12:41 -545.517471 2.5019 BFGS: 36 18:12:41 -545.841595 2.5987 BFGS: 37 18:12:42 -546.185322 2.6968 BFGS: 38 18:12:42 -546.546534 2.7879 BFGS: 39 18:12:42 -546.921480 2.8619 BFGS: 40 18:12:42 -547.304719 2.9077 BFGS: 41 18:12:42 -547.689214 2.9158 BFGS: 42 18:12:42 -548.067864 2.8759 BFGS: 43 18:12:42 -548.435632 2.7806 BFGS: 44 18:12:43 -548.787537 2.6279 BFGS: 45 18:12:43 -549.120004 2.4216 BFGS: 46 18:12:43 -549.431808 2.1710 BFGS: 47 18:12:43 -549.724422 1.8892 BFGS: 48 18:12:43 -550.001653 1.5903 BFGS: 49 18:12:43 -550.268709 1.2877 BFGS: 50 18:12:43 -550.531058 0.9926 BFGS: 51 18:12:43 -550.793456 0.9001 BFGS: 52 18:12:43 -551.059385 0.9016 BFGS: 53 18:12:43 -551.331642 0.8978 BFGS: 54 18:12:44 -551.609179 0.8455 BFGS: 55 18:12:44 -551.885181 0.8256 BFGS: 56 18:12:44 -552.165173 0.7938 BFGS: 57 18:12:44 -552.446535 0.7500 BFGS: 58 18:12:44 -552.726270 0.6933 BFGS: 59 18:12:44 -553.000981 0.6612 BFGS: 60 18:12:44 -553.266669 0.7485 BFGS: 61 18:12:44 -553.517996 0.8100 BFGS: 62 18:12:44 -553.742732 0.8080 BFGS: 63 18:12:44 -553.837442 0.6427 BFGS: 64 18:12:44 -553.905689 0.2835 BFGS: 65 18:12:45 -553.925407 0.0265 BFGS: 66 18:12:45 -553.927701 0.0114 BFGS: 67 18:12:45 -553.927781 0.0069 BFGS: 68 18:12:45 -553.927793 0.0054 BFGS: 69 18:12:45 -553.927803 0.0030 BFGS: 70 18:12:45 -553.927806 0.0031 BFGS: 71 18:12:45 -553.927807 0.0025 BFGS: 72 18:12:45 -553.927806 0.0013 BFGS: 73 18:12:45 -553.927802 0.0003 BFGS: 74 18:12:45 -553.927800 0.0001 BFGS: 75 18:12:45 -553.927800 0.0000 BFGS: 76 18:12:46 -553.927800 0.0000 BFGS: 77 18:12:46 -553.927800 0.0000 BFGS: 78 18:12:46 -553.927800 0.0000 BFGS: 79 18:12:46 -553.927800 0.0000 BFGS: 80 18:12:46 -553.927800 0.0000 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