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 00:04:18 -152.943252 1.9300 BFGS: 1 00:04:18 -153.331180 2.0475 BFGS: 2 00:04:19 -153.849961 1.9724 BFGS: 3 00:04:19 -154.183632 1.8026 BFGS: 4 00:04:19 -154.383738 1.5467 BFGS: 5 00:04:19 -154.515489 1.3456 BFGS: 6 00:04:19 -154.619403 1.1791 BFGS: 7 00:04:19 -154.715567 1.1741 BFGS: 8 00:04:19 -154.823310 1.3851 BFGS: 9 00:04:19 -154.946761 1.4686 BFGS: 10 00:04:19 -155.074141 1.4932 BFGS: 11 00:04:19 -155.194649 1.4959 BFGS: 12 00:04:19 -155.306667 1.5067 BFGS: 13 00:04:19 -155.409346 1.5074 BFGS: 14 00:04:19 -155.506360 1.5110 BFGS: 15 00:04:19 -155.586620 1.5254 BFGS: 16 00:04:19 -155.658399 1.5055 BFGS: 17 00:04:19 -155.715358 1.4620 BFGS: 18 00:04:19 -155.767756 1.3830 BFGS: 19 00:04:19 -155.819799 1.2878 BFGS: 20 00:04:19 -155.871892 1.1935 BFGS: 21 00:04:19 -155.923781 1.1029 BFGS: 22 00:04:19 -155.975005 1.0183 BFGS: 23 00:04:19 -156.025301 0.9390 BFGS: 24 00:04:20 -156.074427 0.8648 BFGS: 25 00:04:20 -156.117799 0.7941 BFGS: 26 00:04:20 -156.163854 0.7130 BFGS: 27 00:04:20 -156.208101 0.6915 BFGS: 28 00:04:20 -156.251360 0.6775 BFGS: 29 00:04:20 -156.292965 0.6717 BFGS: 30 00:04:20 -156.333270 0.6502 BFGS: 31 00:04:20 -156.371805 0.6341 BFGS: 32 00:04:20 -156.408771 0.6072 BFGS: 33 00:04:20 -156.443606 0.5823 BFGS: 34 00:04:20 -156.476627 0.5476 BFGS: 35 00:04:20 -156.507399 0.5131 BFGS: 36 00:04:20 -156.536032 0.4713 BFGS: 37 00:04:20 -156.562225 0.4293 BFGS: 38 00:04:20 -156.586017 0.3839 BFGS: 39 00:04:20 -156.607271 0.3433 BFGS: 40 00:04:20 -156.625867 0.2971 BFGS: 41 00:04:20 -156.641656 0.2433 BFGS: 42 00:04:20 -156.654616 0.1850 BFGS: 43 00:04:20 -156.664800 0.1437 BFGS: 44 00:04:20 -156.672713 0.1672 BFGS: 45 00:04:20 -156.678151 0.1757 BFGS: 46 00:04:20 -156.691474 0.3033 BFGS: 47 00:04:21 -156.704082 0.3145 BFGS: 48 00:04:21 -156.723171 0.3117 BFGS: 49 00:04:21 -156.734962 0.2566 BFGS: 50 00:04:21 -156.746560 0.2633 BFGS: 51 00:04:21 -156.759276 0.2272 BFGS: 52 00:04:21 -156.764146 0.2891 BFGS: 53 00:04:21 -156.775308 0.1559 BFGS: 54 00:04:21 -156.783144 0.0999 BFGS: 55 00:04:21 -156.788605 0.0748 BFGS: 56 00:04:21 -156.790555 0.0793 BFGS: 57 00:04:21 -156.792052 0.0911 BFGS: 58 00:04:21 -156.796178 0.1034 BFGS: 59 00:04:21 -156.798283 0.0837 BFGS: 60 00:04:21 -156.799694 0.0476 BFGS: 61 00:04:21 -156.800125 0.0252 BFGS: 62 00:04:21 -156.800300 0.0410 BFGS: 63 00:04:21 -156.800468 0.0356 BFGS: 64 00:04:21 -156.800512 0.0365 BFGS: 65 00:04:21 -156.800654 0.0378 BFGS: 66 00:04:21 -156.801064 0.0254 BFGS: 67 00:04:21 -156.801263 0.0266 BFGS: 68 00:04:21 -156.801509 0.0285 BFGS: 69 00:04:21 -156.801698 0.0271 BFGS: 70 00:04:22 -156.802023 0.0350 BFGS: 71 00:04:22 -156.802216 0.0287 BFGS: 72 00:04:22 -156.802160 0.0231 BFGS: 73 00:04:22 -156.802297 0.0219 BFGS: 74 00:04:22 -156.802249 0.0307 BFGS: 75 00:04:22 -156.802386 0.0224 BFGS: 76 00:04:22 -156.802253 0.0251 BFGS: 77 00:04:22 -156.802387 0.0245 BFGS: 78 00:04:22 -156.802370 0.0305 BFGS: 79 00:04:22 -156.802514 0.0218 BFGS: 80 00:04:22 -156.802349 0.0287 BFGS: 81 00:04:22 -156.802509 0.0249 BFGS: 82 00:04:22 -156.802559 0.0317 BFGS: 83 00:04:22 -156.802727 0.0230 BFGS: 84 00:04:22 -156.802840 0.0222 BFGS: 85 00:04:22 -156.803979 0.0311 BFGS: 86 00:04:22 -156.804438 0.0261 BFGS: 87 00:04:22 -156.804520 0.0190 BFGS: 88 00:04:22 -156.804616 0.0054 BFGS: 89 00:04:22 -156.804620 0.0041 BFGS: 90 00:04:22 -156.804623 0.0010 BFGS: 91 00:04:22 -156.804623 0.0006 BFGS: 92 00:04:23 -156.804623 0.0003 BFGS: 93 00:04:23 -156.804623 0.0001 BFGS: 94 00:04:23 -156.804623 0.0001 BFGS: 95 00:04:23 -156.804623 0.0001 BFGS: 96 00:04:23 -156.804623 0.0000 BFGS: 97 00:04:23 -156.804623 0.0000 BFGS: 98 00:04:23 -156.804623 0.0000 BFGS: 99 00:04:23 -156.804623 0.0000 BFGS: 100 00:04:23 -156.804623 0.0000 BFGS: 101 00:04:23 -156.804623 0.0000 BFGS: 102 00:04:23 -156.804623 0.0000 BFGS: 103 00:04:23 -156.804623 0.0000 BFGS: 104 00:04:23 -156.804623 0.0000 BFGS: 105 00:04:23 -156.804623 0.0000 BFGS: 106 00:04:23 -156.804623 0.0000 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