element(s): ['O', 'V'] AFLOW prototype label: A3B7_mC20_12_ai_d3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.9013', '0.30216234', '0.79687516', '90.1507', '0.72408281', '0.85737421', '0.62842152', '0.11608616', '0.91416338', '0.24730616', '0.20031262', '0.38643084'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.58145702 0. 0.85737421] [0. 0. 0.5 ] [0.74450768 0. 0.11608616] [0.16146954 0. 0.24730616] [0.58674346 0. 0.38643084]] spacegroup = 12 cell = [[9.9013, 0, 0], [0, 2.9918, 0], [-9.9220826172597, 0, 7.8900909231943]] ========================================= Step Time Energy fmax BFGS: 0 11:25:26 -120.006800 6.152186 BFGS: 1 11:25:26 -120.904930 1.999385 BFGS: 2 11:25:26 -121.622409 1.630615 BFGS: 3 11:25:26 -122.272579 1.215747 BFGS: 4 11:25:26 -122.759280 1.084079 BFGS: 5 11:25:26 -123.018904 1.762291 BFGS: 6 11:25:26 -123.284356 0.958230 BFGS: 7 11:25:26 -123.435079 0.895819 BFGS: 8 11:25:26 -123.536534 0.850948 BFGS: 9 11:25:27 -123.687398 0.742258 BFGS: 10 11:25:27 -123.779615 0.635263 BFGS: 11 11:25:27 -123.821100 0.562088 BFGS: 12 11:25:27 -123.865953 0.491014 BFGS: 13 11:25:27 -123.910131 0.439518 BFGS: 14 11:25:27 -123.949183 0.540240 BFGS: 15 11:25:27 -123.984874 0.671154 BFGS: 16 11:25:27 -124.018693 0.619169 BFGS: 17 11:25:27 -124.047632 0.466902 BFGS: 18 11:25:27 -124.068335 0.262273 BFGS: 19 11:25:27 -124.078668 0.227845 BFGS: 20 11:25:27 -124.083735 0.219565 BFGS: 21 11:25:27 -124.094162 0.204880 BFGS: 22 11:25:27 -124.102287 0.240469 BFGS: 23 11:25:27 -124.112983 0.221345 BFGS: 24 11:25:27 -124.123824 0.227577 BFGS: 25 11:25:28 -124.132235 0.259366 BFGS: 26 11:25:28 -124.139059 0.274077 BFGS: 27 11:25:28 -124.150175 0.269561 BFGS: 28 11:25:28 -124.160405 0.241999 BFGS: 29 11:25:28 -124.169391 0.207965 BFGS: 30 11:25:28 -124.176245 0.162194 BFGS: 31 11:25:28 -124.181963 0.136198 BFGS: 32 11:25:28 -124.185978 0.140334 BFGS: 33 11:25:28 -124.188913 0.111377 BFGS: 34 11:25:28 -124.191484 0.114928 BFGS: 35 11:25:28 -124.193400 0.112859 BFGS: 36 11:25:28 -124.195321 0.107232 BFGS: 37 11:25:28 -124.197679 0.125404 BFGS: 38 11:25:28 -124.200603 0.110003 BFGS: 39 11:25:28 -124.203802 0.104542 BFGS: 40 11:25:28 -124.207215 0.108042 BFGS: 41 11:25:28 -124.210742 0.153394 BFGS: 42 11:25:29 -124.214379 0.176349 BFGS: 43 11:25:29 -124.218141 0.169035 BFGS: 44 11:25:29 -124.221751 0.146063 BFGS: 45 11:25:29 -124.226102 0.107323 BFGS: 46 11:25:29 -124.229366 0.115689 BFGS: 47 11:25:29 -124.232130 0.121668 BFGS: 48 11:25:29 -124.234711 0.121767 BFGS: 49 11:25:29 -124.237153 0.119943 BFGS: 50 11:25:29 -124.239535 0.117710 BFGS: 51 11:25:29 -124.241890 0.115799 BFGS: 52 11:25:29 -124.244232 0.114219 BFGS: 53 11:25:29 -124.246555 0.112565 BFGS: 54 11:25:29 -124.248843 0.114416 BFGS: 55 11:25:29 -124.251065 0.120429 BFGS: 56 11:25:29 -124.253184 0.122943 BFGS: 57 11:25:29 -124.255160 0.118815 BFGS: 58 11:25:29 -124.257616 0.100925 BFGS: 59 11:25:30 -124.258796 0.082639 BFGS: 60 11:25:30 -124.259377 0.070326 BFGS: 61 11:25:30 -124.259938 0.068206 BFGS: 62 11:25:30 -124.260320 0.065704 BFGS: 63 11:25:30 -124.260945 0.057517 BFGS: 64 11:25:30 -124.261475 0.054398 BFGS: 65 11:25:30 -124.261842 0.055539 BFGS: 66 11:25:30 -124.262223 0.049615 BFGS: 67 11:25:30 -124.262817 0.042341 BFGS: 68 11:25:30 -124.263465 0.040582 BFGS: 69 11:25:30 -124.263990 0.029727 BFGS: 70 11:25:30 -124.264230 0.017393 BFGS: 71 11:25:30 -124.264312 0.007250 BFGS: 72 11:25:30 -124.264329 0.003877 BFGS: 73 11:25:30 -124.264320 0.002037 BFGS: 74 11:25:30 -124.264314 0.000859 BFGS: 75 11:25:31 -124.264312 0.000350 BFGS: 76 11:25:31 -124.264312 0.000094 BFGS: 77 11:25:31 -124.264312 0.000016 BFGS: 78 11:25:31 -124.264312 0.000005 BFGS: 79 11:25:31 -124.264312 0.000002 BFGS: 80 11:25:31 -124.264312 0.000001 BFGS: 81 11:25:31 -124.264312 0.000000 BFGS: 82 11:25:31 -124.264312 0.000000 BFGS: 83 11:25:31 -124.264312 0.000000 BFGS: 84 11:25:31 -124.264312 0.000000 Minimization converged after 84 steps. Maximum force component: 4.628759876648797e-09 eV/Angstrom Maximum stress component: 2.528834725496222e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 8.16014195e-16] [5.45993241e-01 4.85902873e-33 8.33382026e-01] [4.54006759e-01 0.00000000e+00 1.66617974e-01] [4.59932413e-02 5.00000000e-01 8.33382026e-01] [9.54006759e-01 5.00000000e-01 1.66617974e-01] [9.51899116e-17 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.09154118e-01 1.82213577e-33 6.36604765e-02] [2.90845882e-01 4.31913665e-33 9.36339524e-01] [2.09154118e-01 5.00000000e-01 6.36604765e-02] [7.90845882e-01 5.00000000e-01 9.36339524e-01] [1.49313231e-01 0.00000000e+00 2.22263422e-01] [8.50686769e-01 1.07978416e-33 7.77736578e-01] [6.49313231e-01 5.00000000e-01 2.22263422e-01] [3.50686769e-01 5.00000000e-01 7.77736578e-01] [5.74361799e-01 0.00000000e+00 3.67373215e-01] [4.25638201e-01 0.00000000e+00 6.32626785e-01] [7.43617989e-02 5.00000000e-01 3.67373215e-01] [9.25638201e-01 5.00000000e-01 6.32626785e-01]] cellpar = Cell([[9.330594014159498, -3.559300736658316e-17, -0.5243553192833649], [-1.0596104663952224e-17, 2.853799880407497, 5.667671460137411e-18], [-9.779760759228152, 5.2953151088775846e-17, 8.78088710634817]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.17699922e-10 4.48743173e-27 1.35089134e-09] [ 5.17699922e-10 -4.48743173e-27 -1.35089134e-09] [-5.17699922e-10 4.48743173e-27 1.35089134e-09] [ 5.17699922e-10 -4.48743173e-27 -1.35089134e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.10477345e-09 7.98976332e-27 -2.45930498e-09] [ 3.10477345e-09 -7.98976332e-27 2.45930498e-09] [-3.10477345e-09 7.98976332e-27 -2.45930498e-09] [ 3.10477345e-09 -7.98976332e-27 2.45930498e-09] [-3.98964936e-09 1.07965011e-26 -2.10241434e-09] [ 3.98964936e-09 -1.07965011e-26 2.10241434e-09] [-3.98964936e-09 1.07965011e-26 -2.10241434e-09] [ 3.98964936e-09 -1.07965011e-26 2.10241434e-09] [ 4.26462284e-09 -7.01376655e-27 4.62875988e-09] [-4.26462284e-09 7.01376655e-27 -4.62875988e-09] [ 4.26462284e-09 -7.01376655e-27 4.62875988e-09] [-4.26462284e-09 7.01376655e-27 -4.62875988e-09]] stress = [-3.13411418e-11 -2.52883473e-10 -4.25196983e-11 4.28418784e-28 9.04326584e-11 -1.59736270e-28] energy per atom = -6.181091106839324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B7_mC20_12_ai_d3i, while relaxed is A3B7_mC20_12_ai_c3i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.