element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: Sim_LAMMPS_Polymorphic_ZhouJonesChu_2017_GaInN__SM_887684855692_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 16:41:00 -16.062658 1.1283 BFGS: 1 16:41:00 -16.118427 1.1466 BFGS: 2 16:41:00 -16.232626 1.1109 BFGS: 3 16:41:00 -16.308070 1.0130 BFGS: 4 16:41:00 -16.365617 0.8761 BFGS: 5 16:41:00 -16.412880 0.7162 BFGS: 6 16:41:00 -16.452358 0.5444 BFGS: 7 16:41:00 -16.484695 0.4608 BFGS: 8 16:41:00 -16.510072 0.5184 BFGS: 9 16:41:00 -16.529083 0.5629 BFGS: 10 16:41:00 -16.543792 0.5912 BFGS: 11 16:41:00 -16.558133 0.5968 BFGS: 12 16:41:00 -16.578004 0.5841 BFGS: 13 16:41:00 -16.599758 0.5656 BFGS: 14 16:41:00 -16.622667 0.5491 BFGS: 15 16:41:00 -16.646595 0.5364 BFGS: 16 16:41:00 -16.670999 0.5406 BFGS: 17 16:41:00 -16.696801 0.5924 BFGS: 18 16:41:00 -16.724868 0.6399 BFGS: 19 16:41:00 -16.755862 0.6822 BFGS: 20 16:41:00 -16.790297 0.7192 BFGS: 21 16:41:00 -16.828573 0.7507 BFGS: 22 16:41:00 -16.870955 0.7767 BFGS: 23 16:41:00 -16.917545 0.7976 BFGS: 24 16:41:00 -16.968279 0.8137 BFGS: 25 16:41:00 -17.022944 0.8256 BFGS: 26 16:41:00 -17.081222 0.8340 BFGS: 27 16:41:00 -17.142743 0.8393 BFGS: 28 16:41:01 -17.207131 0.8422 BFGS: 29 16:41:01 -17.274040 0.8431 BFGS: 30 16:41:01 -17.343166 0.8425 BFGS: 31 16:41:01 -17.414260 0.8406 BFGS: 32 16:41:01 -17.487125 0.8376 BFGS: 33 16:41:01 -17.561613 0.8699 BFGS: 34 16:41:01 -17.637613 0.9056 BFGS: 35 16:41:01 -17.715051 0.9405 BFGS: 36 16:41:01 -17.793876 0.9747 BFGS: 37 16:41:01 -17.874073 1.0084 BFGS: 38 16:41:01 -17.955633 1.0418 BFGS: 39 16:41:01 -18.038574 1.0751 BFGS: 40 16:41:01 -18.122921 1.1085 BFGS: 41 16:41:01 -18.208727 1.1423 BFGS: 42 16:41:01 -18.296059 1.1768 BFGS: 43 16:41:01 -18.384999 1.2122 BFGS: 44 16:41:01 -18.475645 1.2486 BFGS: 45 16:41:01 -18.568106 1.2861 BFGS: 46 16:41:01 -18.662495 1.3246 BFGS: 47 16:41:01 -18.758926 1.3638 BFGS: 48 16:41:01 -18.857499 1.4033 BFGS: 49 16:41:01 -18.958292 1.4424 BFGS: 50 16:41:01 -19.061343 1.4802 BFGS: 51 16:41:01 -19.166636 1.5155 BFGS: 52 16:41:01 -19.274083 1.5469 BFGS: 53 16:41:01 -19.383512 1.5729 BFGS: 54 16:41:01 -19.494651 1.5916 BFGS: 55 16:41:01 -19.607124 1.6011 BFGS: 56 16:41:01 -19.720458 1.5996 BFGS: 57 16:41:02 -19.832957 1.5842 BFGS: 58 16:41:02 -19.943918 1.5535 BFGS: 59 16:41:02 -20.052465 1.5061 BFGS: 60 16:41:02 -20.157546 1.4405 BFGS: 61 16:41:02 -20.257963 1.3554 BFGS: 62 16:41:02 -20.352364 1.2493 BFGS: 63 16:41:02 -20.439298 1.1207 BFGS: 64 16:41:02 -20.517250 0.9682 BFGS: 65 16:41:02 -20.584747 0.7903 BFGS: 66 16:41:02 -20.640574 0.7657 BFGS: 67 16:41:02 -20.684199 0.7620 BFGS: 68 16:41:02 -20.716780 0.7441 BFGS: 69 16:41:02 -20.741258 0.7529 BFGS: 70 16:41:02 -20.758941 0.7721 BFGS: 71 16:41:02 -20.774530 0.7925 BFGS: 72 16:41:02 -20.789410 0.8132 BFGS: 73 16:41:02 -20.803363 0.8329 BFGS: 74 16:41:02 -20.815831 0.8505 BFGS: 75 16:41:02 -20.826489 0.8643 BFGS: 76 16:41:02 -20.835728 0.8710 BFGS: 77 16:41:02 -20.843459 0.8642 BFGS: 78 16:41:02 -20.855628 0.8349 BFGS: 79 16:41:02 -20.869778 0.7793 BFGS: 80 16:41:02 -20.884223 0.7069 BFGS: 81 16:41:02 -20.899386 0.6302 BFGS: 82 16:41:02 -20.916536 0.5497 BFGS: 83 16:41:02 -20.935220 0.4668 BFGS: 84 16:41:02 -20.954645 0.3945 BFGS: 85 16:41:02 -20.974028 0.3530 BFGS: 86 16:41:03 -20.992588 0.3459 BFGS: 87 16:41:03 -21.009543 0.3181 BFGS: 88 16:41:03 -21.024161 0.2735 BFGS: 89 16:41:03 -21.035820 0.2154 BFGS: 90 16:41:03 -21.044054 0.1462 BFGS: 91 16:41:03 -21.048611 0.2064 BFGS: 92 16:41:03 -21.049673 0.2541 BFGS: 93 16:41:03 -21.049872 0.2611 BFGS: 94 16:41:03 -21.050381 0.2812 BFGS: 95 16:41:03 -21.050658 0.2887 BFGS: 96 16:41:03 -21.051714 0.3112 BFGS: 97 16:41:03 -21.053999 0.3526 BFGS: 98 16:41:03 -21.056651 0.3917 BFGS: 99 16:41:03 -21.060880 0.4273 BFGS: 100 16:41:03 -21.067595 0.4566 BFGS: 101 16:41:03 -21.077169 0.4790 BFGS: 102 16:41:03 -21.089854 0.4946 BFGS: 103 16:41:03 -21.105791 0.5037 BFGS: 104 16:41:03 -21.124985 0.5072 BFGS: 105 16:41:03 -21.147291 0.5058 BFGS: 106 16:41:03 -21.172398 0.5009 BFGS: 107 16:41:03 -21.199804 0.4934 BFGS: 108 16:41:03 -21.228783 0.4846 BFGS: 109 16:41:03 -21.258513 0.4744 BFGS: 110 16:41:03 -21.287676 0.4646 BFGS: 111 16:41:03 -21.314872 0.4549 BFGS: 112 16:41:03 -21.337932 0.4435 BFGS: 113 16:41:03 -21.352934 0.4227 BFGS: 114 16:41:03 -21.357123 0.3816 BFGS: 115 16:41:04 -21.360340 0.3337 BFGS: 116 16:41:04 -21.365874 0.2780 BFGS: 117 16:41:04 -21.371511 0.3282 BFGS: 118 16:41:04 -21.381286 0.3599 BFGS: 119 16:41:04 -21.392895 0.3627 BFGS: 120 16:41:04 -21.406027 0.3423 BFGS: 121 16:41:04 -21.420131 0.2993 BFGS: 122 16:41:04 -21.434552 0.2294 BFGS: 123 16:41:04 -21.447436 0.1258 BFGS: 124 16:41:04 -21.454513 0.0490 BFGS: 125 16:41:04 -21.455891 0.0201 BFGS: 126 16:41:04 -21.456016 0.0060 BFGS: 127 16:41:04 -21.456034 0.0016 BFGS: 128 16:41:04 -21.456037 0.0003 BFGS: 129 16:41:04 -21.456037 0.0001 BFGS: 130 16:41:04 -21.456037 0.0000 BFGS: 131 16:41:04 -21.456037 0.0000 BFGS: 132 16:41:04 -21.456037 0.0000 BFGS: 133 16:41:04 -21.456037 0.0000 Minimization converged after 133 steps. Maximum force component: 2.0048060372745405e-10 eV/Angstrom Maximum stress component: 2.768360069787706e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[7.37683317e-35 8.68308225e-01 1.00000000e+00] [4.29160616e-35 6.31691775e-01 5.00000000e-01] [0.00000000e+00 3.68308225e-01 5.00000000e-01] [0.00000000e+00 1.31691775e-01 2.63951083e-11] [5.00000000e-01 3.68308225e-01 1.00000000e+00] [5.00000000e-01 1.31691775e-01 5.00000000e-01] [5.00000000e-01 8.68308225e-01 5.00000000e-01] [5.00000000e-01 6.31691775e-01 2.63951083e-11]] cellpar = Cell([[5.004996032632765, -6.880181313990861e-37, 0.0], [2.5256063017499965e-35, 10.64473153904687, 0.0], [0.0, 0.0, 2.9813218368187346]]) forces = [[-4.73479729e-47 -1.99558601e-11 2.00480604e-10] [ 4.73479729e-47 1.99558601e-11 2.00480604e-10] [-4.73479729e-47 -1.99558601e-11 -2.00480604e-10] [ 4.73479729e-47 1.99558601e-11 -2.00480604e-10] [-4.73479729e-47 -1.99558601e-11 2.00480604e-10] [ 4.73479729e-47 1.99558601e-11 2.00480604e-10] [-4.73479729e-47 -1.99558601e-11 -2.00480604e-10] [ 4.73479729e-47 1.99558601e-11 -2.00480604e-10]] stress = [ 7.01921252e-11 -2.76836007e-10 3.59251588e-11 0.00000000e+00 0.00000000e+00 1.15678331e-34] energy per atom = -2.682004619260155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.