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 09:11:45 -120.006800 6.152186 BFGS: 1 09:11:45 -120.904930 1.999385 BFGS: 2 09:11:45 -121.622409 1.630615 BFGS: 3 09:11:45 -122.272579 1.215747 BFGS: 4 09:11:45 -122.759280 1.084079 BFGS: 5 09:11:45 -123.018904 1.762291 BFGS: 6 09:11:45 -123.284356 0.958230 BFGS: 7 09:11:45 -123.435079 0.895819 BFGS: 8 09:11:45 -123.536534 0.850948 BFGS: 9 09:11:45 -123.687398 0.742258 BFGS: 10 09:11:45 -123.779615 0.635263 BFGS: 11 09:11:45 -123.821100 0.562088 BFGS: 12 09:11:46 -123.865953 0.491014 BFGS: 13 09:11:46 -123.910131 0.439518 BFGS: 14 09:11:46 -123.949183 0.540240 BFGS: 15 09:11:46 -123.984874 0.671154 BFGS: 16 09:11:46 -124.018693 0.619169 BFGS: 17 09:11:46 -124.047632 0.466902 BFGS: 18 09:11:46 -124.068335 0.262273 BFGS: 19 09:11:46 -124.078668 0.227845 BFGS: 20 09:11:46 -124.083735 0.219565 BFGS: 21 09:11:46 -124.094162 0.204880 BFGS: 22 09:11:46 -124.102287 0.240469 BFGS: 23 09:11:46 -124.112983 0.221345 BFGS: 24 09:11:47 -124.123824 0.227577 BFGS: 25 09:11:47 -124.132235 0.259366 BFGS: 26 09:11:47 -124.139059 0.274077 BFGS: 27 09:11:47 -124.150175 0.269561 BFGS: 28 09:11:47 -124.160405 0.241999 BFGS: 29 09:11:47 -124.169391 0.207965 BFGS: 30 09:11:47 -124.176245 0.162194 BFGS: 31 09:11:47 -124.181963 0.136198 BFGS: 32 09:11:48 -124.185978 0.140334 BFGS: 33 09:11:48 -124.188913 0.111377 BFGS: 34 09:11:48 -124.191484 0.114928 BFGS: 35 09:11:48 -124.193400 0.112859 BFGS: 36 09:11:49 -124.195321 0.107232 BFGS: 37 09:11:49 -124.197679 0.125404 BFGS: 38 09:11:49 -124.200603 0.110003 BFGS: 39 09:11:49 -124.203802 0.104542 BFGS: 40 09:11:50 -124.207215 0.108042 BFGS: 41 09:11:50 -124.210742 0.153394 BFGS: 42 09:11:50 -124.214379 0.176349 BFGS: 43 09:11:50 -124.218141 0.169035 BFGS: 44 09:11:50 -124.221751 0.146063 BFGS: 45 09:11:50 -124.226102 0.107323 BFGS: 46 09:11:50 -124.229366 0.115689 BFGS: 47 09:11:50 -124.232130 0.121668 BFGS: 48 09:11:50 -124.234711 0.121767 BFGS: 49 09:11:50 -124.237153 0.119943 BFGS: 50 09:11:50 -124.239535 0.117710 BFGS: 51 09:11:50 -124.241890 0.115799 BFGS: 52 09:11:50 -124.244232 0.114219 BFGS: 53 09:11:50 -124.246555 0.112565 BFGS: 54 09:11:51 -124.248843 0.114416 BFGS: 55 09:11:51 -124.251065 0.120429 BFGS: 56 09:11:51 -124.253184 0.122943 BFGS: 57 09:11:51 -124.255160 0.118815 BFGS: 58 09:11:52 -124.257616 0.100925 BFGS: 59 09:11:52 -124.258796 0.082639 BFGS: 60 09:11:52 -124.259377 0.070326 BFGS: 61 09:11:52 -124.259938 0.068206 BFGS: 62 09:11:53 -124.260320 0.065704 BFGS: 63 09:11:53 -124.260945 0.057517 BFGS: 64 09:11:53 -124.261475 0.054398 BFGS: 65 09:11:53 -124.261842 0.055539 BFGS: 66 09:11:53 -124.262223 0.049615 BFGS: 67 09:11:53 -124.262817 0.042341 BFGS: 68 09:11:54 -124.263465 0.040582 BFGS: 69 09:11:54 -124.263990 0.029727 BFGS: 70 09:11:54 -124.264230 0.017393 BFGS: 71 09:11:54 -124.264312 0.007250 BFGS: 72 09:11:55 -124.264329 0.003877 BFGS: 73 09:11:55 -124.264320 0.002037 BFGS: 74 09:11:55 -124.264314 0.000859 BFGS: 75 09:11:55 -124.264312 0.000350 BFGS: 76 09:11:56 -124.264312 0.000094 BFGS: 77 09:11:56 -124.264312 0.000016 BFGS: 78 09:11:56 -124.264312 0.000005 BFGS: 79 09:11:56 -124.264312 0.000002 BFGS: 80 09:11:57 -124.264312 0.000001 BFGS: 81 09:11:57 -124.264312 0.000000 BFGS: 82 09:11:57 -124.264312 0.000000 BFGS: 83 09:11:58 -124.264312 0.000000 BFGS: 84 09:11:58 -124.264312 0.000000 Minimization converged after 84 steps. Maximum force component: 4.623830041137699e-09 eV/Angstrom Maximum stress component: 2.5306447942268786e-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 3.84403381e-16] [5.45993241e-01 0.00000000e+00 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] [1.42369900e-51 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.09154118e-01 0.00000000e+00 6.36604765e-02] [2.90845882e-01 1.29574099e-32 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 0.00000000e+00 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([[9.330594014162447, 3.993101156968756e-17, -0.5243553192770134], [1.2302419132231683e-17, 2.853799880409601, -1.714339898737829e-17], [-9.779760759223208, -8.493516367329237e-17, 8.780887106340387]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.18395087e-10 -8.93463067e-27 1.31232342e-09] [ 5.18395087e-10 8.93463067e-27 -1.31232342e-09] [-5.18395087e-10 -8.93463067e-27 1.31232342e-09] [ 5.18395087e-10 8.93461308e-27 -1.31232342e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.06555442e-09 7.73862079e-28 -2.48216726e-09] [ 3.06555442e-09 -7.73721376e-28 2.48216726e-09] [-3.06555442e-09 7.73791728e-28 -2.48216726e-09] [ 3.06555442e-09 -7.73862079e-28 2.48216726e-09] [-3.97795213e-09 -4.28566674e-27 -2.21024541e-09] [ 3.97795213e-09 4.28568433e-27 2.21024541e-09] [-3.97795213e-09 -4.28566674e-27 -2.21024541e-09] [ 3.97795213e-09 4.28566674e-27 2.21024541e-09] [ 4.26573709e-09 -7.19988939e-27 4.62383004e-09] [-4.26573709e-09 7.19988939e-27 -4.62383004e-09] [ 4.26573709e-09 -7.19987180e-27 4.62383004e-09] [-4.26573709e-09 7.19988939e-27 -4.62383004e-09]] stress = [-3.12130797e-11 -2.53064479e-10 -3.92826028e-11 -4.88378227e-28 8.93555157e-11 1.83383177e-28] energy per atom = -6.181091106834325 =============================================== 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.