element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP14_31_a2b_b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6222', '0.39502848', '0.31104266', '0.50307456', '0.012613974', '0.85474025', '0.96160804', '0.0097763456', '0.68153747', '0.49240796', '0.010042906', '0.85089611', '0.61179483', '0.0095237619'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0.50307456 0.01261397] [0.85474025 0.96160804 0.00977635] [0.68153747 0.49240796 0.01004291] [0.85089611 0.61179483 0.00952376]] spacegroup = 31 cell = [[11.6222, 0, 0], [0, 4.5911, 0], [0, 0, 3.615]] ========================================= Step Time Energy fmax BFGS: 0 18:13:02 -82.029314 5.9211 BFGS: 1 18:13:02 -83.391107 3.0648 BFGS: 2 18:13:02 -83.607925 5.6101 BFGS: 3 18:13:02 -84.272167 2.1777 BFGS: 4 18:13:02 -84.534378 1.7242 BFGS: 5 18:13:02 -84.828587 1.5808 BFGS: 6 18:13:02 -85.007939 1.5863 BFGS: 7 18:13:02 -85.078782 1.6860 BFGS: 8 18:13:02 -85.189467 0.8427 BFGS: 9 18:13:02 -85.319472 0.7955 BFGS: 10 18:13:02 -85.420636 0.6970 BFGS: 11 18:13:02 -85.493097 0.6770 BFGS: 12 18:13:02 -85.547583 0.5846 BFGS: 13 18:13:02 -85.585275 0.6336 BFGS: 14 18:13:02 -85.609268 0.5223 BFGS: 15 18:13:02 -85.623086 0.5815 BFGS: 16 18:13:02 -85.635963 0.2939 BFGS: 17 18:13:02 -85.657923 0.3281 BFGS: 18 18:13:02 -85.675411 0.5949 BFGS: 19 18:13:02 -85.687543 0.5030 BFGS: 20 18:13:02 -85.699990 0.2594 BFGS: 21 18:13:02 -85.710590 0.3347 BFGS: 22 18:13:02 -85.724051 0.4668 BFGS: 23 18:13:02 -85.735159 0.3009 BFGS: 24 18:13:02 -85.741715 0.1542 BFGS: 25 18:13:02 -85.744791 0.1705 BFGS: 26 18:13:03 -85.746669 0.1948 BFGS: 27 18:13:03 -85.748702 0.2203 BFGS: 28 18:13:03 -85.750545 0.3059 BFGS: 29 18:13:03 -85.754250 0.1901 BFGS: 30 18:13:03 -85.760146 0.2401 BFGS: 31 18:13:03 -85.762348 0.1239 BFGS: 32 18:13:03 -85.764196 0.1122 BFGS: 33 18:13:03 -85.766591 0.1380 BFGS: 34 18:13:03 -85.769185 0.1753 BFGS: 35 18:13:03 -85.771954 0.1988 BFGS: 36 18:13:03 -85.774848 0.2174 BFGS: 37 18:13:03 -85.777830 0.2389 BFGS: 38 18:13:03 -85.781884 0.2592 BFGS: 39 18:13:03 -85.787691 0.2863 BFGS: 40 18:13:03 -85.792898 0.3009 BFGS: 41 18:13:03 -85.797782 0.3060 BFGS: 42 18:13:03 -85.802424 0.3053 BFGS: 43 18:13:03 -85.806854 0.3018 BFGS: 44 18:13:03 -85.811087 0.2969 BFGS: 45 18:13:03 -85.815132 0.2912 BFGS: 46 18:13:03 -85.818999 0.2851 BFGS: 47 18:13:03 -85.822694 0.2786 BFGS: 48 18:13:03 -85.826229 0.2719 BFGS: 49 18:13:03 -85.829616 0.2648 BFGS: 50 18:13:03 -85.832869 0.2575 BFGS: 51 18:13:03 -85.836005 0.2496 BFGS: 52 18:13:03 -85.839046 0.2411 BFGS: 53 18:13:03 -85.842017 0.2318 BFGS: 54 18:13:03 -85.844948 0.2212 BFGS: 55 18:13:03 -85.847882 0.2090 BFGS: 56 18:13:03 -85.850872 0.1945 BFGS: 57 18:13:03 -85.853995 0.1768 BFGS: 58 18:13:03 -85.857365 0.1544 BFGS: 59 18:13:03 -85.861169 0.1249 BFGS: 60 18:13:03 -85.865751 0.1121 BFGS: 61 18:13:03 -85.871885 0.1559 BFGS: 62 18:13:03 -85.877229 0.1916 BFGS: 63 18:13:03 -85.881389 0.2136 BFGS: 64 18:13:03 -85.883739 0.2142 BFGS: 65 18:13:03 -85.885627 0.1856 BFGS: 66 18:13:03 -85.887079 0.1518 BFGS: 67 18:13:04 -85.889239 0.0934 BFGS: 68 18:13:04 -85.892017 0.1136 BFGS: 69 18:13:04 -85.893995 0.1322 BFGS: 70 18:13:04 -85.895821 0.1352 BFGS: 71 18:13:04 -85.897562 0.1298 BFGS: 72 18:13:04 -85.899223 0.1175 BFGS: 73 18:13:04 -85.900797 0.0997 BFGS: 74 18:13:04 -85.902273 0.0741 BFGS: 75 18:13:04 -85.903616 0.0441 BFGS: 76 18:13:04 -85.904257 0.0210 BFGS: 77 18:13:04 -85.905030 0.0222 BFGS: 78 18:13:04 -85.905295 0.0255 BFGS: 79 18:13:04 -85.905338 0.0184 BFGS: 80 18:13:04 -85.905351 0.0099 BFGS: 81 18:13:04 -85.905359 0.0109 BFGS: 82 18:13:04 -85.905376 0.0086 BFGS: 83 18:13:04 -85.905378 0.0039 BFGS: 84 18:13:04 -85.905376 0.0011 BFGS: 85 18:13:04 -85.905375 0.0005 BFGS: 86 18:13:04 -85.905375 0.0004 BFGS: 87 18:13:04 -85.905374 0.0003 BFGS: 88 18:13:04 -85.905374 0.0004 BFGS: 89 18:13:04 -85.905374 0.0007 BFGS: 90 18:13:04 -85.905374 0.0006 BFGS: 91 18:13:05 -85.905374 0.0003 BFGS: 92 18:13:05 -85.905375 0.0001 BFGS: 93 18:13:05 -85.905375 0.0000 BFGS: 94 18:13:05 -85.905375 0.0000 BFGS: 95 18:13:05 -85.905375 0.0000 BFGS: 96 18:13:05 -85.905375 0.0000 BFGS: 97 18:13:05 -85.905375 0.0000 BFGS: 98 18:13:05 -85.905375 0.0000 BFGS: 99 18:13:05 -85.905375 0.0000 BFGS: 100 18:13:05 -85.905375 0.0000 Minimization converged after 100 steps. Maximum force component: 4.825033898360943e-09 eV/Angstrom Maximum stress component: 8.590671535202385e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0. 0.51059088 0.01018571] [0.5 0.48940912 0.51018571] [0.86203832 0.92415892 0.01018571] [0.63796168 0.07584108 0.51018571] [0.36203832 0.07584108 0.51018571] [0.13796168 0.92415892 0.01018571] [0.69557668 0.45545506 0.01018571] [0.80442332 0.54454494 0.51018571] [0.19557668 0.54454494 0.51018571] [0.30442332 0.45545506 0.01018571] [0.85755871 0.64211144 0.01018571] [0.64244129 0.35788856 0.51018571] [0.35755871 0.35788856 0.51018571] [0.14244129 0.64211144 0.01018571]] cellpar = Cell([11.375445620340916, 5.294176717960495, 3.417558936987751]) forces = [[ 1.79472887e-29 -1.27250121e-09 4.54721544e-10] [-1.79472887e-29 1.27250121e-09 4.54721544e-10] [ 5.93724536e-10 -8.70221608e-10 -3.16894234e-10] [-5.93724536e-10 8.70221608e-10 -3.16894234e-10] [ 5.93724536e-10 8.70221608e-10 -3.16894234e-10] [-5.93724536e-10 -8.70221608e-10 -3.16894234e-10] [-2.54919710e-10 -6.95244032e-10 2.60931927e-10] [ 2.54919710e-10 6.95244032e-10 2.60931927e-10] [-2.54919710e-10 6.95244032e-10 2.60931927e-10] [ 2.54919710e-10 -6.95244032e-10 2.60931927e-10] [-4.82503390e-09 -7.54482060e-10 -1.71395423e-10] [ 4.82503390e-09 7.54482060e-10 -1.71395423e-10] [-4.82503390e-09 7.54482060e-10 -1.71395423e-10] [ 4.82503390e-09 -7.54482060e-10 -1.71395423e-10]] stress = [-5.37060094e-13 3.99154637e-11 8.59067154e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.05961134347669 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B2_oP14_31_a2b_b, while relaxed is A5B2_oP14_59_a2e_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.