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 01:20:58 -120.006800 6.1522 BFGS: 1 01:20:58 -120.904930 1.9994 BFGS: 2 01:20:58 -121.622409 1.6306 BFGS: 3 01:20:58 -122.272579 1.2157 BFGS: 4 01:20:58 -122.759280 1.0841 BFGS: 5 01:20:58 -123.018904 1.7623 BFGS: 6 01:20:58 -123.284356 0.9582 BFGS: 7 01:20:58 -123.435079 0.8958 BFGS: 8 01:20:58 -123.536534 0.8509 BFGS: 9 01:20:58 -123.687398 0.7423 BFGS: 10 01:20:58 -123.779615 0.6353 BFGS: 11 01:20:58 -123.821100 0.5621 BFGS: 12 01:20:58 -123.865953 0.4910 BFGS: 13 01:20:58 -123.910131 0.4395 BFGS: 14 01:20:58 -123.949183 0.5402 BFGS: 15 01:20:59 -123.984874 0.6712 BFGS: 16 01:20:59 -124.018693 0.6192 BFGS: 17 01:20:59 -124.047632 0.4669 BFGS: 18 01:20:59 -124.068335 0.2623 BFGS: 19 01:20:59 -124.078668 0.2278 BFGS: 20 01:20:59 -124.083735 0.2196 BFGS: 21 01:20:59 -124.094162 0.2049 BFGS: 22 01:20:59 -124.102287 0.2405 BFGS: 23 01:20:59 -124.112983 0.2213 BFGS: 24 01:20:59 -124.123824 0.2276 BFGS: 25 01:20:59 -124.132235 0.2594 BFGS: 26 01:20:59 -124.139059 0.2741 BFGS: 27 01:20:59 -124.150175 0.2696 BFGS: 28 01:20:59 -124.160405 0.2420 BFGS: 29 01:20:59 -124.169391 0.2080 BFGS: 30 01:20:59 -124.176245 0.1622 BFGS: 31 01:21:00 -124.181963 0.1362 BFGS: 32 01:21:00 -124.185978 0.1403 BFGS: 33 01:21:00 -124.188913 0.1114 BFGS: 34 01:21:00 -124.191484 0.1149 BFGS: 35 01:21:00 -124.193400 0.1129 BFGS: 36 01:21:00 -124.195321 0.1072 BFGS: 37 01:21:00 -124.197679 0.1254 BFGS: 38 01:21:00 -124.200603 0.1100 BFGS: 39 01:21:00 -124.203802 0.1045 BFGS: 40 01:21:00 -124.207215 0.1080 BFGS: 41 01:21:00 -124.210742 0.1534 BFGS: 42 01:21:00 -124.214379 0.1763 BFGS: 43 01:21:00 -124.218141 0.1690 BFGS: 44 01:21:00 -124.221751 0.1461 BFGS: 45 01:21:00 -124.226102 0.1073 BFGS: 46 01:21:00 -124.229366 0.1157 BFGS: 47 01:21:00 -124.232130 0.1217 BFGS: 48 01:21:01 -124.234711 0.1218 BFGS: 49 01:21:01 -124.237153 0.1199 BFGS: 50 01:21:01 -124.239535 0.1177 BFGS: 51 01:21:01 -124.241890 0.1158 BFGS: 52 01:21:01 -124.244232 0.1142 BFGS: 53 01:21:01 -124.246555 0.1126 BFGS: 54 01:21:01 -124.248843 0.1144 BFGS: 55 01:21:01 -124.251065 0.1204 BFGS: 56 01:21:01 -124.253184 0.1229 BFGS: 57 01:21:01 -124.255160 0.1188 BFGS: 58 01:21:01 -124.257616 0.1009 BFGS: 59 01:21:01 -124.258796 0.0826 BFGS: 60 01:21:01 -124.259377 0.0703 BFGS: 61 01:21:01 -124.259938 0.0682 BFGS: 62 01:21:01 -124.260320 0.0657 BFGS: 63 01:21:01 -124.260945 0.0575 BFGS: 64 01:21:01 -124.261475 0.0544 BFGS: 65 01:21:02 -124.261842 0.0555 BFGS: 66 01:21:02 -124.262223 0.0496 BFGS: 67 01:21:02 -124.262817 0.0423 BFGS: 68 01:21:02 -124.263465 0.0406 BFGS: 69 01:21:02 -124.263990 0.0297 BFGS: 70 01:21:02 -124.264230 0.0174 BFGS: 71 01:21:02 -124.264312 0.0073 BFGS: 72 01:21:02 -124.264329 0.0039 BFGS: 73 01:21:02 -124.264320 0.0020 BFGS: 74 01:21:02 -124.264314 0.0009 BFGS: 75 01:21:02 -124.264312 0.0004 BFGS: 76 01:21:02 -124.264312 0.0001 BFGS: 77 01:21:02 -124.264312 0.0000 BFGS: 78 01:21:02 -124.264312 0.0000 BFGS: 79 01:21:02 -124.264312 0.0000 BFGS: 80 01:21:02 -124.264312 0.0000 BFGS: 81 01:21:02 -124.264312 0.0000 BFGS: 82 01:21:03 -124.264312 0.0000 BFGS: 83 01:21:03 -124.264312 0.0000 BFGS: 84 01:21:03 -124.264312 0.0000 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.