element(s): ['Ga'] AFLOW prototype label: A_oC40_63_2cf3g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5959', '1.285903', '0.49246407', '0.99994518', '0.21340616', '0.39342112', '0.99751753', '0.2773131', '0.94908387', '0.62563937', '0.29385601', '0.77128637', '0.13906362'] model name: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0.99994518 0.25 ] [0. 0.21340616 0.25 ] [0. 0.39342112 0.99751753] [0.2773131 0.94908387 0.25 ] [0.62563937 0.29385601 0.25 ] [0.77128637 0.13906362 0.25 ]] spacegroup = 63 cell = [[10.5959, 0, 0], [0, 13.6253, 0], [0, 0, 5.2181]] ========================================= Step Time Energy fmax BFGS: 0 16:34:44 -25.004632 2.8097 BFGS: 1 16:34:44 -25.518481 2.8209 BFGS: 2 16:34:44 -26.148966 2.8215 BFGS: 3 16:34:44 -26.767212 2.8094 BFGS: 4 16:34:44 -27.371005 2.7874 BFGS: 5 16:34:44 -27.958949 2.7610 BFGS: 6 16:34:44 -28.530533 2.7663 BFGS: 7 16:34:44 -29.085905 2.7673 BFGS: 8 16:34:44 -29.625534 2.7635 BFGS: 9 16:34:44 -30.149891 2.7547 BFGS: 10 16:34:44 -30.658275 2.7405 BFGS: 11 16:34:44 -31.150920 2.7210 BFGS: 12 16:34:44 -31.628607 2.6963 BFGS: 13 16:34:44 -32.092045 2.6668 BFGS: 14 16:34:44 -32.541995 2.6327 BFGS: 15 16:34:44 -32.977955 2.5949 BFGS: 16 16:34:44 -33.400398 2.5539 BFGS: 17 16:34:44 -33.810292 2.5105 BFGS: 18 16:34:44 -34.208740 2.4652 BFGS: 19 16:34:44 -34.596876 2.4186 BFGS: 20 16:34:44 -34.975781 2.3710 BFGS: 21 16:34:44 -35.346425 2.3229 BFGS: 22 16:34:44 -35.709647 2.2745 BFGS: 23 16:34:44 -36.066144 2.2329 BFGS: 24 16:34:44 -36.416484 2.2220 BFGS: 25 16:34:44 -36.761124 2.2118 BFGS: 26 16:34:44 -37.100424 2.2021 BFGS: 27 16:34:44 -37.434673 2.1927 BFGS: 28 16:34:44 -37.764104 2.1835 BFGS: 29 16:34:44 -38.088910 2.1923 BFGS: 30 16:34:44 -38.409255 2.2075 BFGS: 31 16:34:44 -38.725289 2.2186 BFGS: 32 16:34:44 -39.037149 2.2260 BFGS: 33 16:34:44 -39.344970 2.2301 BFGS: 34 16:34:44 -39.648888 2.2313 BFGS: 35 16:34:44 -39.949038 2.2299 BFGS: 36 16:34:44 -40.245562 2.2261 BFGS: 37 16:34:44 -40.538604 2.2201 BFGS: 38 16:34:44 -40.828311 2.2123 BFGS: 39 16:34:44 -41.114830 2.2027 BFGS: 40 16:34:44 -41.398310 2.1917 BFGS: 41 16:34:44 -41.678899 2.1793 BFGS: 42 16:34:44 -41.956739 2.1656 BFGS: 43 16:34:44 -42.231966 2.1508 BFGS: 44 16:34:44 -42.504710 2.1351 BFGS: 45 16:34:44 -42.775088 2.1184 BFGS: 46 16:34:44 -43.043208 2.1009 BFGS: 47 16:34:44 -43.309163 2.0826 BFGS: 48 16:34:44 -43.573031 2.0636 BFGS: 49 16:34:44 -43.834874 2.0439 BFGS: 50 16:34:44 -44.094738 2.0236 BFGS: 51 16:34:44 -44.352652 2.0027 BFGS: 52 16:34:44 -44.608633 1.9813 BFGS: 53 16:34:44 -44.862681 1.9593 BFGS: 54 16:34:44 -45.114790 1.9369 BFGS: 55 16:34:44 -45.364948 1.9142 BFGS: 56 16:34:44 -45.613142 1.8911 BFGS: 57 16:34:44 -45.859367 1.8680 BFGS: 58 16:34:44 -46.103629 1.8449 BFGS: 59 16:34:44 -46.345957 1.8219 BFGS: 60 16:34:44 -46.586401 1.7993 BFGS: 61 16:34:44 -46.825047 1.7772 BFGS: 62 16:34:44 -47.062015 1.7559 BFGS: 63 16:34:45 -47.297463 1.7354 BFGS: 64 16:34:45 -47.531591 1.7160 BFGS: 65 16:34:45 -47.764634 1.6977 BFGS: 66 16:34:45 -47.996855 1.6806 BFGS: 67 16:34:45 -48.228535 1.6646 BFGS: 68 16:34:45 -48.459950 1.6496 BFGS: 69 16:34:45 -48.691350 1.6351 BFGS: 70 16:34:45 -48.922918 1.6206 BFGS: 71 16:34:45 -49.154742 1.6055 BFGS: 72 16:34:45 -49.386771 1.5887 BFGS: 73 16:34:45 -49.618775 1.5691 BFGS: 74 16:34:45 -49.850310 1.5453 BFGS: 75 16:34:45 -50.080676 1.5158 BFGS: 76 16:34:45 -50.308895 1.4787 BFGS: 77 16:34:45 -50.533682 1.4324 BFGS: 78 16:34:45 -50.753440 1.3749 BFGS: 79 16:34:45 -50.966264 1.3044 BFGS: 80 16:34:45 -51.169950 1.2190 BFGS: 81 16:34:45 -51.358547 1.1186 BFGS: 82 16:34:45 -51.529365 1.0028 BFGS: 83 16:34:45 -51.680386 0.8714 BFGS: 84 16:34:45 -51.809888 0.7240 BFGS: 85 16:34:45 -51.916619 0.5609 BFGS: 86 16:34:45 -52.000085 0.4792 BFGS: 87 16:34:45 -52.061152 0.4267 BFGS: 88 16:34:45 -52.103658 0.3899 BFGS: 89 16:34:45 -52.135900 0.4410 BFGS: 90 16:34:45 -52.174904 0.4420 BFGS: 91 16:34:45 -52.224634 0.4550 BFGS: 92 16:34:45 -52.256287 0.4634 BFGS: 93 16:34:45 -52.282416 0.4373 BFGS: 94 16:34:45 -52.308239 0.4648 BFGS: 95 16:34:45 -52.336711 0.4755 BFGS: 96 16:34:45 -52.368780 0.4688 BFGS: 97 16:34:45 -52.398664 0.4486 BFGS: 98 16:34:45 -52.424575 0.4217 BFGS: 99 16:34:45 -52.447545 0.3913 BFGS: 100 16:34:45 -52.467988 0.3591 BFGS: 101 16:34:45 -52.486177 0.3262 BFGS: 102 16:34:45 -52.502382 0.2933 BFGS: 103 16:34:45 -52.516905 0.2607 BFGS: 104 16:34:45 -52.530074 0.2284 BFGS: 105 16:34:45 -52.542230 0.2121 BFGS: 106 16:34:45 -52.553713 0.2041 BFGS: 107 16:34:45 -52.564853 0.1954 BFGS: 108 16:34:45 -52.575969 0.1985 BFGS: 109 16:34:45 -52.587388 0.2100 BFGS: 110 16:34:45 -52.599460 0.2191 BFGS: 111 16:34:45 -52.612606 0.2257 BFGS: 112 16:34:45 -52.627366 0.2296 BFGS: 113 16:34:45 -52.644490 0.2305 BFGS: 114 16:34:45 -52.665093 0.2274 BFGS: 115 16:34:45 -52.691011 0.2201 BFGS: 116 16:34:45 -52.716368 0.2130 BFGS: 117 16:34:45 -52.741636 0.2137 BFGS: 118 16:34:45 -52.763505 0.2180 BFGS: 119 16:34:45 -52.785450 0.2105 BFGS: 120 16:34:45 -52.802238 0.2034 BFGS: 121 16:34:45 -52.821077 0.2438 BFGS: 122 16:34:45 -52.840794 0.2439 BFGS: 123 16:34:45 -52.858163 0.2051 BFGS: 124 16:34:45 -52.868456 0.1570 BFGS: 125 16:34:45 -52.874121 0.1584 BFGS: 126 16:34:45 -52.879183 0.1361 BFGS: 127 16:34:45 -52.884501 0.1474 BFGS: 128 16:34:45 -52.891074 0.1764 BFGS: 129 16:34:45 -52.899170 0.2029 BFGS: 130 16:34:45 -52.909887 0.2103 BFGS: 131 16:34:45 -52.919488 0.1888 BFGS: 132 16:34:45 -52.928485 0.1530 BFGS: 133 16:34:45 -52.936999 0.1184 BFGS: 134 16:34:45 -52.945104 0.1231 BFGS: 135 16:34:45 -52.952942 0.1454 BFGS: 136 16:34:45 -52.960652 0.1549 BFGS: 137 16:34:45 -52.968147 0.1467 BFGS: 138 16:34:45 -52.974229 0.1117 BFGS: 139 16:34:45 -52.977286 0.0762 BFGS: 140 16:34:45 -52.979606 0.0685 BFGS: 141 16:34:45 -52.980805 0.0518 BFGS: 142 16:34:45 -52.982153 0.0483 BFGS: 143 16:34:45 -52.983091 0.0342 BFGS: 144 16:34:45 -52.983587 0.0337 BFGS: 145 16:34:45 -52.983843 0.0373 BFGS: 146 16:34:45 -52.984114 0.0356 BFGS: 147 16:34:45 -52.984468 0.0337 BFGS: 148 16:34:45 -52.984882 0.0444 BFGS: 149 16:34:45 -52.985423 0.0513 BFGS: 150 16:34:45 -52.986272 0.0532 BFGS: 151 16:34:45 -52.987559 0.0477 BFGS: 152 16:34:45 -52.988909 0.0350 BFGS: 153 16:34:45 -52.989666 0.0224 BFGS: 154 16:34:45 -52.989903 0.0166 BFGS: 155 16:34:45 -52.989991 0.0153 BFGS: 156 16:34:45 -52.990068 0.0144 BFGS: 157 16:34:45 -52.990121 0.0116 BFGS: 158 16:34:45 -52.990146 0.0092 BFGS: 159 16:34:45 -52.990165 0.0094 BFGS: 160 16:34:45 -52.990204 0.0106 BFGS: 161 16:34:45 -52.990281 0.0114 BFGS: 162 16:34:45 -52.990401 0.0098 BFGS: 163 16:34:45 -52.990507 0.0051 BFGS: 164 16:34:45 -52.990545 0.0014 BFGS: 165 16:34:45 -52.990550 0.0003 BFGS: 166 16:34:45 -52.990550 0.0000 BFGS: 167 16:34:45 -52.990550 0.0000 BFGS: 168 16:34:45 -52.990550 0.0000 BFGS: 169 16:34:45 -52.990550 0.0000 BFGS: 170 16:34:45 -52.990550 0.0000 BFGS: 171 16:34:45 -52.990550 0.0000 Minimization converged after 171 steps. Maximum force component: 5.831255865326735e-09 eV/Angstrom Maximum stress component: 2.9492329132082295e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[7.95576413e-35 9.98197810e-01 2.50000000e-01] [7.26287552e-35 1.80218979e-03 7.50000000e-01] [5.00000000e-01 4.98197810e-01 2.50000000e-01] [5.00000000e-01 5.01802190e-01 7.50000000e-01] [0.00000000e+00 2.18690180e-01 2.50000000e-01] [1.02819021e-35 7.81309820e-01 7.50000000e-01] [5.00000000e-01 7.18690180e-01 2.50000000e-01] [5.00000000e-01 2.81309820e-01 7.50000000e-01] [2.25979883e-36 3.95688732e-01 9.81802340e-01] [2.91973324e-36 6.04311268e-01 4.81802340e-01] [2.34675445e-36 3.95688732e-01 5.18197660e-01] [0.00000000e+00 6.04311268e-01 1.81976603e-02] [5.00000000e-01 8.95688732e-01 9.81802340e-01] [5.00000000e-01 1.04311268e-01 4.81802340e-01] [5.00000000e-01 8.95688732e-01 5.18197660e-01] [5.00000000e-01 1.04311268e-01 1.81976603e-02] [2.84169271e-01 9.48635837e-01 2.50000000e-01] [7.15830729e-01 5.13641625e-02 7.50000000e-01] [7.15830729e-01 9.48635837e-01 2.50000000e-01] [2.84169271e-01 5.13641625e-02 7.50000000e-01] [7.84169271e-01 4.48635837e-01 2.50000000e-01] [2.15830729e-01 5.51364163e-01 7.50000000e-01] [2.15830729e-01 4.48635837e-01 2.50000000e-01] [7.84169271e-01 5.51364163e-01 7.50000000e-01] [6.26295144e-01 2.96975070e-01 2.50000000e-01] [3.73704856e-01 7.03024930e-01 7.50000000e-01] [3.73704856e-01 2.96975070e-01 2.50000000e-01] [6.26295144e-01 7.03024930e-01 7.50000000e-01] [1.26295144e-01 7.96975070e-01 2.50000000e-01] [8.73704856e-01 2.03024930e-01 7.50000000e-01] [8.73704856e-01 7.96975070e-01 2.50000000e-01] [1.26295144e-01 2.03024930e-01 7.50000000e-01] [7.70842522e-01 1.39026403e-01 2.50000000e-01] [2.29157478e-01 8.60973597e-01 7.50000000e-01] [2.29157478e-01 1.39026403e-01 2.50000000e-01] [7.70842522e-01 8.60973597e-01 7.50000000e-01] [2.70842522e-01 6.39026403e-01 2.50000000e-01] [7.29157478e-01 3.60973597e-01 7.50000000e-01] [7.29157478e-01 6.39026403e-01 2.50000000e-01] [2.70842522e-01 3.60973597e-01 7.50000000e-01]] cellpar = Cell([[9.353245624215017, -4.4027357035329386e-37, 0.0], [-1.0779358033527279e-36, 12.07152938735512, 0.0], [0.0, 0.0, 4.807737538284454]]) forces = [[-7.66743671e-47 8.58656771e-10 -2.37039762e-31] [ 7.66743671e-47 -8.58656771e-10 2.37039762e-31] [-7.66743671e-47 8.58656771e-10 -1.18519881e-31] [ 7.66743671e-47 -8.58656771e-10 1.18519881e-31] [-4.96696023e-46 5.56237266e-09 2.37039762e-31] [ 4.96696023e-46 -5.56237266e-09 -1.18519881e-31] [-4.96696023e-46 5.56237266e-09 0.00000000e+00] [ 4.96696023e-46 -5.56237266e-09 0.00000000e+00] [ 8.64153203e-47 -9.67743233e-10 2.02039858e-09] [-8.64153203e-47 9.67743233e-10 2.02039858e-09] [ 8.64153203e-47 -9.67743233e-10 -2.02039858e-09] [-8.64153203e-47 9.67743233e-10 -2.02039858e-09] [ 8.64153203e-47 -9.67743233e-10 2.02039858e-09] [-8.64153203e-47 9.67743233e-10 2.02039858e-09] [ 8.64153203e-47 -9.67743233e-10 -2.02039858e-09] [-8.64153203e-47 9.67743233e-10 -2.02039858e-09] [ 1.76996908e-09 2.69011657e-09 -2.37039762e-31] [-1.76996908e-09 -2.69011657e-09 2.37039762e-31] [-1.76996908e-09 2.69011657e-09 9.48159047e-31] [ 1.76996908e-09 -2.69011657e-09 -9.48159047e-31] [ 1.76996908e-09 2.69011657e-09 -7.11119285e-31] [-1.76996908e-09 -2.69011657e-09 7.11119285e-31] [-1.76996908e-09 2.69011657e-09 4.74079523e-31] [ 1.76996908e-09 -2.69011657e-09 -4.74079523e-31] [-3.87497042e-09 -2.48242430e-09 0.00000000e+00] [ 3.87497042e-09 2.48242430e-09 0.00000000e+00] [ 3.87497042e-09 -2.48242430e-09 0.00000000e+00] [-3.87497042e-09 2.48242430e-09 0.00000000e+00] [-3.87497042e-09 -2.48242430e-09 0.00000000e+00] [ 3.87497042e-09 2.48242430e-09 0.00000000e+00] [ 3.87497042e-09 -2.48242430e-09 1.18519881e-31] [-3.87497042e-09 2.48242430e-09 -1.18519881e-31] [-5.83125587e-09 -4.59724771e-09 1.18519881e-31] [ 5.83125587e-09 4.59724771e-09 -1.18519881e-31] [ 5.83125587e-09 -4.59724771e-09 -1.18519881e-31] [-5.83125587e-09 4.59724771e-09 1.18519881e-31] [-5.83125587e-09 -4.59724771e-09 0.00000000e+00] [ 5.83125587e-09 4.59724771e-09 0.00000000e+00] [ 5.83125587e-09 -4.59724771e-09 0.00000000e+00] [-5.83125587e-09 4.59724771e-09 0.00000000e+00]] stress = [ 2.94923291e-10 1.98922864e-10 6.20147358e-11 0.00000000e+00 0.00000000e+00 -3.25258815e-48] energy per atom = -1.3247637493167348 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0