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: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== 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 16:34:23 -25.004632 2.8097 BFGS: 1 16:34:24 -25.518481 2.8209 BFGS: 2 16:34:24 -26.148966 2.8215 BFGS: 3 16:34:24 -26.767212 2.8094 BFGS: 4 16:34:24 -27.371006 2.7873 BFGS: 5 16:34:24 -27.958950 2.7610 BFGS: 6 16:34:24 -28.530533 2.7663 BFGS: 7 16:34:24 -29.085906 2.7673 BFGS: 8 16:34:24 -29.625535 2.7635 BFGS: 9 16:34:24 -30.149893 2.7547 BFGS: 10 16:34:24 -30.658277 2.7405 BFGS: 11 16:34:24 -31.150923 2.7210 BFGS: 12 16:34:24 -31.628609 2.6963 BFGS: 13 16:34:24 -32.092047 2.6668 BFGS: 14 16:34:24 -32.541999 2.6327 BFGS: 15 16:34:24 -32.977959 2.5949 BFGS: 16 16:34:24 -33.400401 2.5539 BFGS: 17 16:34:24 -33.810295 2.5105 BFGS: 18 16:34:24 -34.208744 2.4652 BFGS: 19 16:34:24 -34.596880 2.4186 BFGS: 20 16:34:24 -34.975784 2.3710 BFGS: 21 16:34:24 -35.346429 2.3229 BFGS: 22 16:34:24 -35.709650 2.2745 BFGS: 23 16:34:24 -36.066147 2.2329 BFGS: 24 16:34:24 -36.416487 2.2220 BFGS: 25 16:34:24 -36.761127 2.2118 BFGS: 26 16:34:24 -37.100427 2.2021 BFGS: 27 16:34:24 -37.434676 2.1927 BFGS: 28 16:34:24 -37.764107 2.1835 BFGS: 29 16:34:24 -38.088912 2.1923 BFGS: 30 16:34:24 -38.409258 2.2075 BFGS: 31 16:34:24 -38.725291 2.2186 BFGS: 32 16:34:25 -39.037151 2.2260 BFGS: 33 16:34:25 -39.344972 2.2301 BFGS: 34 16:34:25 -39.648889 2.2313 BFGS: 35 16:34:25 -39.949040 2.2299 BFGS: 36 16:34:25 -40.245564 2.2261 BFGS: 37 16:34:25 -40.538605 2.2201 BFGS: 38 16:34:25 -40.828311 2.2123 BFGS: 39 16:34:25 -41.114830 2.2027 BFGS: 40 16:34:25 -41.398311 2.1917 BFGS: 41 16:34:25 -41.678900 2.1792 BFGS: 42 16:34:25 -41.956739 2.1656 BFGS: 43 16:34:25 -42.231966 2.1508 BFGS: 44 16:34:25 -42.504709 2.1351 BFGS: 45 16:34:25 -42.775088 2.1184 BFGS: 46 16:34:25 -43.043208 2.1009 BFGS: 47 16:34:25 -43.309162 2.0826 BFGS: 48 16:34:25 -43.573030 2.0636 BFGS: 49 16:34:25 -43.834873 2.0439 BFGS: 50 16:34:25 -44.094736 2.0236 BFGS: 51 16:34:25 -44.352651 2.0027 BFGS: 52 16:34:25 -44.608631 1.9813 BFGS: 53 16:34:25 -44.862680 1.9593 BFGS: 54 16:34:25 -45.114789 1.9369 BFGS: 55 16:34:25 -45.364946 1.9142 BFGS: 56 16:34:25 -45.613140 1.8911 BFGS: 57 16:34:25 -45.859365 1.8680 BFGS: 58 16:34:25 -46.103627 1.8449 BFGS: 59 16:34:25 -46.345955 1.8219 BFGS: 60 16:34:25 -46.586399 1.7993 BFGS: 61 16:34:25 -46.825045 1.7772 BFGS: 62 16:34:25 -47.062013 1.7559 BFGS: 63 16:34:25 -47.297461 1.7354 BFGS: 64 16:34:25 -47.531589 1.7160 BFGS: 65 16:34:25 -47.764632 1.6977 BFGS: 66 16:34:25 -47.996853 1.6806 BFGS: 67 16:34:25 -48.228533 1.6646 BFGS: 68 16:34:25 -48.459949 1.6496 BFGS: 69 16:34:25 -48.691348 1.6351 BFGS: 70 16:34:25 -48.922916 1.6206 BFGS: 71 16:34:26 -49.154741 1.6055 BFGS: 72 16:34:26 -49.386769 1.5887 BFGS: 73 16:34:26 -49.618774 1.5691 BFGS: 74 16:34:26 -49.850308 1.5453 BFGS: 75 16:34:26 -50.080674 1.5158 BFGS: 76 16:34:26 -50.308893 1.4787 BFGS: 77 16:34:26 -50.533680 1.4324 BFGS: 78 16:34:26 -50.753438 1.3749 BFGS: 79 16:34:26 -50.966262 1.3044 BFGS: 80 16:34:26 -51.169948 1.2190 BFGS: 81 16:34:26 -51.358545 1.1186 BFGS: 82 16:34:26 -51.529364 1.0028 BFGS: 83 16:34:26 -51.680385 0.8714 BFGS: 84 16:34:26 -51.809887 0.7240 BFGS: 85 16:34:26 -51.916618 0.5609 BFGS: 86 16:34:26 -52.000084 0.4792 BFGS: 87 16:34:26 -52.061151 0.4267 BFGS: 88 16:34:26 -52.103657 0.3899 BFGS: 89 16:34:26 -52.135898 0.4410 BFGS: 90 16:34:26 -52.174903 0.4420 BFGS: 91 16:34:26 -52.224633 0.4550 BFGS: 92 16:34:26 -52.256287 0.4634 BFGS: 93 16:34:26 -52.282416 0.4373 BFGS: 94 16:34:27 -52.308239 0.4648 BFGS: 95 16:34:27 -52.336711 0.4755 BFGS: 96 16:34:27 -52.368780 0.4688 BFGS: 97 16:34:27 -52.398664 0.4486 BFGS: 98 16:34:27 -52.424576 0.4217 BFGS: 99 16:34:27 -52.447545 0.3913 BFGS: 100 16:34:27 -52.467989 0.3591 BFGS: 101 16:34:27 -52.486178 0.3262 BFGS: 102 16:34:27 -52.502383 0.2933 BFGS: 103 16:34:27 -52.516905 0.2607 BFGS: 104 16:34:27 -52.530074 0.2284 BFGS: 105 16:34:27 -52.542230 0.2121 BFGS: 106 16:34:28 -52.553713 0.2041 BFGS: 107 16:34:28 -52.564853 0.1954 BFGS: 108 16:34:28 -52.575970 0.1985 BFGS: 109 16:34:28 -52.587388 0.2100 BFGS: 110 16:34:28 -52.599461 0.2191 BFGS: 111 16:34:28 -52.612606 0.2257 BFGS: 112 16:34:28 -52.627366 0.2296 BFGS: 113 16:34:28 -52.644491 0.2305 BFGS: 114 16:34:28 -52.665094 0.2274 BFGS: 115 16:34:28 -52.691013 0.2201 BFGS: 116 16:34:28 -52.716369 0.2130 BFGS: 117 16:34:28 -52.741638 0.2137 BFGS: 118 16:34:28 -52.763507 0.2180 BFGS: 119 16:34:28 -52.785453 0.2105 BFGS: 120 16:34:28 -52.802240 0.2034 BFGS: 121 16:34:29 -52.821079 0.2438 BFGS: 122 16:34:29 -52.840796 0.2439 BFGS: 123 16:34:29 -52.858164 0.2051 BFGS: 124 16:34:29 -52.868457 0.1570 BFGS: 125 16:34:29 -52.874122 0.1584 BFGS: 126 16:34:29 -52.879184 0.1361 BFGS: 127 16:34:29 -52.884502 0.1474 BFGS: 128 16:34:29 -52.891075 0.1764 BFGS: 129 16:34:29 -52.899172 0.2029 BFGS: 130 16:34:29 -52.909889 0.2103 BFGS: 131 16:34:29 -52.919489 0.1888 BFGS: 132 16:34:29 -52.928487 0.1530 BFGS: 133 16:34:29 -52.937000 0.1184 BFGS: 134 16:34:29 -52.945106 0.1231 BFGS: 135 16:34:30 -52.952943 0.1454 BFGS: 136 16:34:30 -52.960653 0.1549 BFGS: 137 16:34:30 -52.968148 0.1467 BFGS: 138 16:34:30 -52.974229 0.1117 BFGS: 139 16:34:30 -52.977287 0.0762 BFGS: 140 16:34:30 -52.979606 0.0685 BFGS: 141 16:34:30 -52.980804 0.0519 BFGS: 142 16:34:30 -52.982150 0.0484 BFGS: 143 16:34:30 -52.983089 0.0342 BFGS: 144 16:34:30 -52.983587 0.0337 BFGS: 145 16:34:30 -52.983844 0.0373 BFGS: 146 16:34:30 -52.984114 0.0355 BFGS: 147 16:34:30 -52.984468 0.0337 BFGS: 148 16:34:30 -52.984882 0.0444 BFGS: 149 16:34:30 -52.985424 0.0513 BFGS: 150 16:34:31 -52.986273 0.0533 BFGS: 151 16:34:31 -52.987560 0.0477 BFGS: 152 16:34:31 -52.988910 0.0349 BFGS: 153 16:34:31 -52.989666 0.0223 BFGS: 154 16:34:31 -52.989903 0.0166 BFGS: 155 16:34:31 -52.989991 0.0153 BFGS: 156 16:34:31 -52.990068 0.0144 BFGS: 157 16:34:31 -52.990121 0.0116 BFGS: 158 16:34:32 -52.990146 0.0092 BFGS: 159 16:34:32 -52.990166 0.0093 BFGS: 160 16:34:32 -52.990204 0.0107 BFGS: 161 16:34:32 -52.990281 0.0114 BFGS: 162 16:34:32 -52.990401 0.0098 BFGS: 163 16:34:32 -52.990507 0.0051 BFGS: 164 16:34:32 -52.990545 0.0014 BFGS: 165 16:34:32 -52.990550 0.0003 BFGS: 166 16:34:32 -52.990550 0.0000 BFGS: 167 16:34:32 -52.990550 0.0000 BFGS: 168 16:34:32 -52.990550 0.0000 BFGS: 169 16:34:32 -52.990550 0.0000 BFGS: 170 16:34:32 -52.990550 0.0000 BFGS: 171 16:34:32 -52.990550 0.0000 Minimization converged after 171 steps. Maximum force component: 5.86197150282547e-09 eV/Angstrom Maximum stress component: 2.9013298554030245e-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 = [[4.17535536e-35 9.98197841e-01 2.50000000e-01] [6.24760097e-35 1.80215949e-03 7.50000000e-01] [5.00000000e-01 4.98197841e-01 2.50000000e-01] [5.00000000e-01 5.01802159e-01 7.50000000e-01] [0.00000000e+00 2.18690214e-01 2.50000000e-01] [0.00000000e+00 7.81309786e-01 7.50000000e-01] [5.00000000e-01 7.18690214e-01 2.50000000e-01] [5.00000000e-01 2.81309786e-01 7.50000000e-01] [0.00000000e+00 3.95688722e-01 9.81802323e-01] [3.87985443e-36 6.04311278e-01 4.81802323e-01] [2.73285173e-37 3.95688722e-01 5.18197677e-01] [8.46252618e-37 6.04311278e-01 1.81976767e-02] [5.00000000e-01 8.95688722e-01 9.81802323e-01] [5.00000000e-01 1.04311278e-01 4.81802323e-01] [5.00000000e-01 8.95688722e-01 5.18197677e-01] [5.00000000e-01 1.04311278e-01 1.81976767e-02] [2.84169298e-01 9.48635885e-01 2.50000000e-01] [7.15830702e-01 5.13641147e-02 7.50000000e-01] [7.15830702e-01 9.48635885e-01 2.50000000e-01] [2.84169298e-01 5.13641147e-02 7.50000000e-01] [7.84169298e-01 4.48635885e-01 2.50000000e-01] [2.15830702e-01 5.51364115e-01 7.50000000e-01] [2.15830702e-01 4.48635885e-01 2.50000000e-01] [7.84169298e-01 5.51364115e-01 7.50000000e-01] [6.26295148e-01 2.96975126e-01 2.50000000e-01] [3.73704852e-01 7.03024874e-01 7.50000000e-01] [3.73704852e-01 2.96975126e-01 2.50000000e-01] [6.26295148e-01 7.03024874e-01 7.50000000e-01] [1.26295148e-01 7.96975126e-01 2.50000000e-01] [8.73704852e-01 2.03024874e-01 7.50000000e-01] [8.73704852e-01 7.96975126e-01 2.50000000e-01] [1.26295148e-01 2.03024874e-01 7.50000000e-01] [7.70842520e-01 1.39026447e-01 2.50000000e-01] [2.29157480e-01 8.60973553e-01 7.50000000e-01] [2.29157480e-01 1.39026447e-01 2.50000000e-01] [7.70842520e-01 8.60973553e-01 7.50000000e-01] [2.70842520e-01 6.39026447e-01 2.50000000e-01] [7.29157480e-01 3.60973553e-01 7.50000000e-01] [7.29157480e-01 6.39026447e-01 2.50000000e-01] [2.70842520e-01 3.60973553e-01 7.50000000e-01]] cellpar = Cell([[9.353244989922835, 1.654747671053e-36, 0.0], [4.0290253197847115e-36, 12.071529701944971, 0.0], [0.0, 0.0, 4.807737724703811]]) forces = [[ 3.26201449e-46 9.77345678e-10 0.00000000e+00] [-3.26201449e-46 -9.77345678e-10 0.00000000e+00] [ 3.26201449e-46 9.77345678e-10 0.00000000e+00] [-3.26201449e-46 -9.77345678e-10 0.00000000e+00] [ 1.87833628e-45 5.62776117e-09 0.00000000e+00] [-1.87833628e-45 -5.62776117e-09 -5.92599427e-32] [ 1.87833628e-45 5.62776117e-09 1.48149857e-32] [-1.87833628e-45 -5.62776117e-09 -2.96299714e-32] [-2.88389690e-46 -8.64056299e-10 2.04783899e-09] [ 2.88389690e-46 8.64056299e-10 2.04783899e-09] [-2.88389690e-46 -8.64056299e-10 -2.04783899e-09] [ 2.88389690e-46 8.64056299e-10 -2.04783899e-09] [-2.88389690e-46 -8.64056299e-10 2.04783899e-09] [ 2.88389690e-46 8.64056299e-10 2.04783899e-09] [-2.88389690e-46 -8.64056299e-10 -2.04783899e-09] [ 2.88389690e-46 8.64056299e-10 -2.04783899e-09] [ 1.86137005e-09 2.79422134e-09 0.00000000e+00] [-1.86137005e-09 -2.79422134e-09 0.00000000e+00] [-1.86137005e-09 2.79422134e-09 0.00000000e+00] [ 1.86137005e-09 -2.79422134e-09 5.92599427e-32] [ 1.86137005e-09 2.79422134e-09 -2.96299714e-32] [-1.86137005e-09 -2.79422134e-09 2.96299714e-32] [-1.86137005e-09 2.79422134e-09 0.00000000e+00] [ 1.86137005e-09 -2.79422134e-09 5.92599427e-32] [-3.73262276e-09 -2.56428677e-09 5.92599427e-32] [ 3.73262276e-09 2.56428677e-09 -5.92599427e-32] [ 3.73262276e-09 -2.56428677e-09 8.88899141e-32] [-3.73262276e-09 2.56428677e-09 -7.40749284e-32] [-3.73262276e-09 -2.56428677e-09 8.88899141e-32] [ 3.73262276e-09 2.56428677e-09 -7.40749284e-32] [ 3.73262276e-09 -2.56428677e-09 2.96299714e-32] [-3.73262276e-09 2.56428677e-09 -3.56485593e-32] [-5.86197150e-09 -4.67933989e-09 2.96299714e-32] [ 5.86197150e-09 4.67933989e-09 -1.48149857e-32] [ 5.86197150e-09 -4.67933989e-09 2.22224785e-32] [-5.86197150e-09 4.67933989e-09 -2.96299714e-32] [-5.86197150e-09 -4.67933989e-09 5.92599427e-32] [ 5.86197150e-09 4.67933989e-09 -5.92599427e-32] [ 5.86197150e-09 -4.67933989e-09 5.92599427e-32] [-5.86197150e-09 4.67933989e-09 -5.92599427e-32]] stress = [ 2.90132986e-10 1.97785026e-10 6.54880290e-11 0.00000000e+00 0.00000000e+00 -4.36672491e-34] energy per atom = -1.3247637496426445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0