element(s): ['O', 'V'] AFLOW prototype label: A2B_mC24_12_2ij_gi Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1688', '0.64526437', '0.49912748', '89.0291', '0.26872479', '0.60142364', '0.20413335', '0.90356211', '0.8041682', '0.76490852', '0.52279849', '0.34920001', '0.24831374', '0.30046835'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V', 'V'] representative atom coordinates = [[0.39857636 0. 0.79586665] [0.09643789 0. 0.1958318 ] [0.65079999 0.24831374 0.69953165] [0. 0.26872479 0. ] [0.23509148 0. 0.47720151]] spacegroup = 12 cell = [[9.1688, 0, 0], [0, 5.9163, 0], [0.077545225108598, 0, 4.5757429667829]] ========================================= Step Time Energy fmax BFGS: 0 09:32:19 -152.943252 1.929974 BFGS: 1 09:32:19 -153.331180 2.047533 BFGS: 2 09:32:19 -153.849961 1.972445 BFGS: 3 09:32:19 -154.183632 1.802553 BFGS: 4 09:32:20 -154.383738 1.546741 BFGS: 5 09:32:20 -154.515489 1.345555 BFGS: 6 09:32:20 -154.619403 1.179136 BFGS: 7 09:32:20 -154.715567 1.174145 BFGS: 8 09:32:20 -154.823310 1.385135 BFGS: 9 09:32:21 -154.946761 1.468558 BFGS: 10 09:32:21 -155.074141 1.493213 BFGS: 11 09:32:21 -155.194649 1.495912 BFGS: 12 09:32:21 -155.306667 1.506700 BFGS: 13 09:32:21 -155.409346 1.507382 BFGS: 14 09:32:21 -155.506360 1.511012 BFGS: 15 09:32:21 -155.586620 1.525426 BFGS: 16 09:32:21 -155.658399 1.505462 BFGS: 17 09:32:21 -155.715358 1.462033 BFGS: 18 09:32:22 -155.767756 1.383038 BFGS: 19 09:32:22 -155.819799 1.287846 BFGS: 20 09:32:22 -155.871892 1.193474 BFGS: 21 09:32:23 -155.923781 1.102870 BFGS: 22 09:32:23 -155.975005 1.018270 BFGS: 23 09:32:23 -156.025301 0.939012 BFGS: 24 09:32:24 -156.074427 0.864825 BFGS: 25 09:32:24 -156.117799 0.794110 BFGS: 26 09:32:24 -156.163854 0.713046 BFGS: 27 09:32:25 -156.208101 0.691513 BFGS: 28 09:32:25 -156.251360 0.677494 BFGS: 29 09:32:25 -156.292965 0.671713 BFGS: 30 09:32:25 -156.333270 0.650246 BFGS: 31 09:32:25 -156.371805 0.634062 BFGS: 32 09:32:25 -156.408771 0.607189 BFGS: 33 09:32:26 -156.443606 0.582288 BFGS: 34 09:32:26 -156.476627 0.547639 BFGS: 35 09:32:26 -156.507399 0.513085 BFGS: 36 09:32:27 -156.536032 0.471281 BFGS: 37 09:32:27 -156.562225 0.429298 BFGS: 38 09:32:27 -156.586017 0.383884 BFGS: 39 09:32:28 -156.607271 0.343308 BFGS: 40 09:32:28 -156.625867 0.297096 BFGS: 41 09:32:28 -156.641656 0.243260 BFGS: 42 09:32:28 -156.654616 0.185035 BFGS: 43 09:32:29 -156.664800 0.143661 BFGS: 44 09:32:29 -156.672713 0.167221 BFGS: 45 09:32:29 -156.678151 0.175718 BFGS: 46 09:32:29 -156.691474 0.303267 BFGS: 47 09:32:30 -156.704082 0.314529 BFGS: 48 09:32:30 -156.723171 0.311663 BFGS: 49 09:32:30 -156.734962 0.256599 BFGS: 50 09:32:30 -156.746560 0.263298 BFGS: 51 09:32:30 -156.759276 0.227245 BFGS: 52 09:32:30 -156.764146 0.289101 BFGS: 53 09:32:30 -156.775308 0.155893 BFGS: 54 09:32:30 -156.783144 0.099928 BFGS: 55 09:32:30 -156.788605 0.074806 BFGS: 56 09:32:31 -156.790555 0.079273 BFGS: 57 09:32:31 -156.792052 0.091097 BFGS: 58 09:32:31 -156.796178 0.103449 BFGS: 59 09:32:31 -156.798283 0.083743 BFGS: 60 09:32:31 -156.799694 0.047572 BFGS: 61 09:32:32 -156.800125 0.025191 BFGS: 62 09:32:32 -156.800300 0.040978 BFGS: 63 09:32:32 -156.800468 0.035615 BFGS: 64 09:32:32 -156.800512 0.036491 BFGS: 65 09:32:33 -156.800654 0.037843 BFGS: 66 09:32:33 -156.801064 0.025384 BFGS: 67 09:32:33 -156.801263 0.026602 BFGS: 68 09:32:34 -156.801509 0.028512 BFGS: 69 09:32:34 -156.801698 0.027087 BFGS: 70 09:32:34 -156.802023 0.035014 BFGS: 71 09:32:34 -156.802216 0.028749 BFGS: 72 09:32:35 -156.802160 0.023092 BFGS: 73 09:32:35 -156.802297 0.021860 BFGS: 74 09:32:35 -156.802249 0.030684 BFGS: 75 09:32:35 -156.802386 0.022447 BFGS: 76 09:32:35 -156.802253 0.025053 BFGS: 77 09:32:36 -156.802387 0.024450 BFGS: 78 09:32:36 -156.802370 0.030498 BFGS: 79 09:32:36 -156.802514 0.021837 BFGS: 80 09:32:36 -156.802349 0.028682 BFGS: 81 09:32:37 -156.802509 0.024874 BFGS: 82 09:32:37 -156.802559 0.031685 BFGS: 83 09:32:37 -156.802727 0.022991 BFGS: 84 09:32:37 -156.802840 0.022232 BFGS: 85 09:32:38 -156.803979 0.031125 BFGS: 86 09:32:38 -156.804438 0.026103 BFGS: 87 09:32:38 -156.804520 0.019009 BFGS: 88 09:32:38 -156.804616 0.005405 BFGS: 89 09:32:39 -156.804620 0.004138 BFGS: 90 09:32:39 -156.804623 0.000988 BFGS: 91 09:32:39 -156.804623 0.000579 BFGS: 92 09:32:40 -156.804623 0.000259 BFGS: 93 09:32:40 -156.804623 0.000126 BFGS: 94 09:32:40 -156.804623 0.000090 BFGS: 95 09:32:41 -156.804623 0.000077 BFGS: 96 09:32:41 -156.804623 0.000050 BFGS: 97 09:32:41 -156.804623 0.000020 BFGS: 98 09:32:42 -156.804623 0.000013 BFGS: 99 09:32:42 -156.804623 0.000007 BFGS: 100 09:32:42 -156.804623 0.000005 BFGS: 101 09:32:43 -156.804623 0.000002 BFGS: 102 09:32:43 -156.804623 0.000001 BFGS: 103 09:32:43 -156.804623 0.000000 BFGS: 104 09:32:43 -156.804623 0.000000 BFGS: 105 09:32:44 -156.804623 0.000000 BFGS: 106 09:32:44 -156.804623 0.000000 Minimization converged after 106 steps. Maximum force component: 7.319216793006798e-09 eV/Angstrom Maximum stress component: 1.8159255953663345e-10 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[4.17459825e-01 1.47205829e-33 7.93165533e-01] [5.82540175e-01 0.00000000e+00 2.06834467e-01] [9.17459825e-01 5.00000000e-01 7.93165533e-01] [8.25401750e-02 5.00000000e-01 2.06834467e-01] [1.10223717e-01 0.00000000e+00 1.61011312e-01] [8.89776283e-01 3.92548878e-33 8.38988688e-01] [6.10223717e-01 5.00000000e-01 1.61011312e-01] [3.89776283e-01 5.00000000e-01 8.38988688e-01] [6.53841567e-01 2.56904037e-01 6.83804794e-01] [3.46158433e-01 2.56904037e-01 3.16195206e-01] [1.53841567e-01 7.56904037e-01 6.83804794e-01] [8.46158433e-01 7.56904037e-01 3.16195206e-01] [3.46158433e-01 7.43095963e-01 3.16195206e-01] [6.53841567e-01 7.43095963e-01 6.83804794e-01] [8.46158433e-01 2.43095963e-01 3.16195206e-01] [1.53841567e-01 2.43095963e-01 6.83804794e-01] [1.00000000e+00 2.47851552e-01 5.82317512e-16] [5.00000000e-01 7.47851552e-01 5.74211896e-16] [1.00000000e+00 7.52148448e-01 5.82317512e-16] [5.00000000e-01 2.52148448e-01 5.72612420e-16] [2.52643306e-01 0.00000000e+00 4.98523854e-01] [7.47356694e-01 0.00000000e+00 5.01476146e-01] [7.52643306e-01 5.00000000e-01 4.98523854e-01] [2.47356694e-01 5.00000000e-01 5.01476146e-01]] cellpar = Cell([[8.579137088068318, 2.5145824575190476e-19, -0.0876277281475989], [1.8766433771491738e-19, 6.279957642999572, 2.0469741325571704e-17], [0.028271808831428873, 1.593194785231472e-17, 4.3379406015664355]]) forces = [[-1.23121884e-09 -4.24817127e-27 -1.13442374e-09] [ 1.23121884e-09 4.24817127e-27 1.13442374e-09] [-1.23121884e-09 -4.24817127e-27 -1.13442374e-09] [ 1.23121884e-09 4.24817127e-27 1.13442374e-09] [-2.55916803e-09 -1.31283361e-26 -3.52843323e-09] [ 2.55916803e-09 1.31283361e-26 3.52843323e-09] [-2.55916803e-09 -1.31283361e-26 -3.52843323e-09] [ 2.55916803e-09 1.31283361e-26 3.52843323e-09] [ 6.39125709e-10 2.47122470e-10 -7.06663165e-10] [-6.39125709e-10 2.47122470e-10 7.06663165e-10] [ 6.39125709e-10 2.47122470e-10 -7.06663165e-10] [-6.39125709e-10 2.47122470e-10 7.06663165e-10] [-6.39125709e-10 -2.47122470e-10 7.06663165e-10] [ 6.39125709e-10 -2.47122470e-10 -7.06663165e-10] [-6.39125709e-10 -2.47122470e-10 7.06663165e-10] [ 6.39125709e-10 -2.47122470e-10 -7.06663165e-10] [ 4.14547788e-29 1.38723349e-09 4.52173604e-27] [ 4.14547788e-29 1.38723349e-09 4.52173604e-27] [-4.14547788e-29 -1.38723349e-09 -4.52173604e-27] [-4.14547788e-29 -1.38723349e-09 -4.52173604e-27] [ 4.39188519e-09 2.71715509e-26 7.31921679e-09] [-4.39188519e-09 -2.71715509e-26 -7.31921679e-09] [ 4.39188519e-09 2.71715509e-26 7.31921679e-09] [-4.39188519e-09 -2.71715509e-26 -7.31921679e-09]] stress = [ 1.32891723e-10 1.54434756e-10 1.19888585e-10 3.42968565e-26 -1.81592560e-10 -1.54937080e-30] energy per atom = -6.462138218803076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0