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: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== 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 16:34:24 -80.129685 8.2301 BFGS: 1 16:34:24 -82.866097 7.7472 BFGS: 2 16:34:24 -84.505132 7.5428 BFGS: 3 16:34:24 -85.983421 7.3569 BFGS: 4 16:34:24 -87.446131 7.1117 BFGS: 5 16:34:24 -88.880607 6.8651 BFGS: 6 16:34:24 -90.270901 6.5968 BFGS: 7 16:34:24 -91.544874 6.3007 BFGS: 8 16:34:24 -92.680782 5.9613 BFGS: 9 16:34:24 -93.692389 5.6486 BFGS: 10 16:34:24 -94.563139 5.3173 BFGS: 11 16:34:24 -95.392420 4.9750 BFGS: 12 16:34:24 -96.197146 4.6343 BFGS: 13 16:34:24 -96.976122 4.3056 BFGS: 14 16:34:24 -97.717955 4.0285 BFGS: 15 16:34:24 -98.400519 3.7609 BFGS: 16 16:34:24 -99.017313 3.5015 BFGS: 17 16:34:24 -99.561795 3.2535 BFGS: 18 16:34:24 -100.031787 3.0344 BFGS: 19 16:34:24 -100.431125 2.8270 BFGS: 20 16:34:24 -100.770920 2.6295 BFGS: 21 16:34:24 -101.060999 2.4392 BFGS: 22 16:34:24 -101.310280 2.2549 BFGS: 23 16:34:25 -101.526195 2.0763 BFGS: 24 16:34:25 -101.714705 1.9033 BFGS: 25 16:34:25 -101.882075 1.7362 BFGS: 26 16:34:25 -102.035218 1.6281 BFGS: 27 16:34:25 -102.179995 1.5694 BFGS: 28 16:34:25 -102.317963 1.5227 BFGS: 29 16:34:25 -102.450402 1.4821 BFGS: 30 16:34:25 -102.576936 1.4469 BFGS: 31 16:34:25 -102.697969 1.4166 BFGS: 32 16:34:25 -102.814167 1.3905 BFGS: 33 16:34:25 -102.926142 1.3681 BFGS: 34 16:34:25 -103.034474 1.3492 BFGS: 35 16:34:25 -103.139727 1.3335 BFGS: 36 16:34:25 -103.242462 1.3215 BFGS: 37 16:34:25 -103.343255 1.3134 BFGS: 38 16:34:25 -103.442626 1.3078 BFGS: 39 16:34:25 -103.541099 1.3043 BFGS: 40 16:34:25 -103.639235 1.3046 BFGS: 41 16:34:25 -103.737488 1.3056 BFGS: 42 16:34:25 -103.835757 1.3045 BFGS: 43 16:34:25 -103.934078 1.3010 BFGS: 44 16:34:25 -104.032407 1.2950 BFGS: 45 16:34:25 -104.130651 1.2865 BFGS: 46 16:34:25 -104.228681 1.2752 BFGS: 47 16:34:25 -104.326336 1.2612 BFGS: 48 16:34:25 -104.423432 1.2443 BFGS: 49 16:34:25 -104.519765 1.2246 BFGS: 50 16:34:25 -104.615118 1.2020 BFGS: 51 16:34:25 -104.709267 1.1766 BFGS: 52 16:34:25 -104.801989 1.1485 BFGS: 53 16:34:25 -104.893069 1.1179 BFGS: 54 16:34:25 -104.982310 1.0849 BFGS: 55 16:34:25 -105.069543 1.0497 BFGS: 56 16:34:25 -105.154627 1.0126 BFGS: 57 16:34:25 -105.237467 0.9746 BFGS: 58 16:34:25 -105.318233 0.9390 BFGS: 59 16:34:25 -105.397082 0.9025 BFGS: 60 16:34:25 -105.474173 0.8656 BFGS: 61 16:34:25 -105.549709 0.8282 BFGS: 62 16:34:25 -105.623924 0.7907 BFGS: 63 16:34:25 -105.697072 0.7665 BFGS: 64 16:34:25 -105.769412 0.7617 BFGS: 65 16:34:26 -105.841198 0.7564 BFGS: 66 16:34:26 -105.912660 0.7507 BFGS: 67 16:34:26 -105.983998 0.7451 BFGS: 68 16:34:26 -106.055364 0.7396 BFGS: 69 16:34:26 -106.126857 0.7344 BFGS: 70 16:34:26 -106.198516 0.7410 BFGS: 71 16:34:26 -106.270314 0.7681 BFGS: 72 16:34:26 -106.342166 0.7891 BFGS: 73 16:34:26 -106.413939 0.8025 BFGS: 74 16:34:26 -106.485482 0.8068 BFGS: 75 16:34:26 -106.556668 0.8009 BFGS: 76 16:34:26 -106.625757 0.7835 BFGS: 77 16:34:26 -106.697216 0.7508 BFGS: 78 16:34:26 -106.772605 0.7035 BFGS: 79 16:34:26 -106.855668 0.6333 BFGS: 80 16:34:26 -106.954298 0.5977 BFGS: 81 16:34:26 -107.062302 0.6655 BFGS: 82 16:34:26 -107.172180 0.6381 BFGS: 83 16:34:26 -107.268767 0.5963 BFGS: 84 16:34:26 -107.352438 0.5673 BFGS: 85 16:34:26 -107.427853 0.5382 BFGS: 86 16:34:26 -107.497099 0.5079 BFGS: 87 16:34:26 -107.560123 0.4772 BFGS: 88 16:34:26 -107.618580 0.4468 BFGS: 89 16:34:26 -107.673408 0.4168 BFGS: 90 16:34:26 -107.725325 0.3876 BFGS: 91 16:34:26 -107.774926 0.3592 BFGS: 92 16:34:26 -107.821966 0.3287 BFGS: 93 16:34:26 -107.861805 0.2842 BFGS: 94 16:34:26 -107.896350 0.3761 BFGS: 95 16:34:26 -107.929624 0.5260 BFGS: 96 16:34:26 -107.962374 0.6540 BFGS: 97 16:34:26 -107.998078 0.6950 BFGS: 98 16:34:26 -108.038773 0.6081 BFGS: 99 16:34:26 -108.058616 0.4953 BFGS: 100 16:34:27 -108.074639 0.3824 BFGS: 101 16:34:27 -108.090538 0.2773 BFGS: 102 16:34:27 -108.109131 0.2700 BFGS: 103 16:34:27 -108.132381 0.2845 BFGS: 104 16:34:27 -108.153025 0.2789 BFGS: 105 16:34:27 -108.172188 0.2612 BFGS: 106 16:34:27 -108.190329 0.2353 BFGS: 107 16:34:27 -108.207461 0.2415 BFGS: 108 16:34:27 -108.223525 0.2546 BFGS: 109 16:34:27 -108.238500 0.2639 BFGS: 110 16:34:27 -108.252435 0.2694 BFGS: 111 16:34:27 -108.264919 0.2706 BFGS: 112 16:34:27 -108.276807 0.2532 BFGS: 113 16:34:27 -108.287232 0.2376 BFGS: 114 16:34:27 -108.296426 0.2332 BFGS: 115 16:34:27 -108.309019 0.1898 BFGS: 116 16:34:27 -108.321522 0.1704 BFGS: 117 16:34:27 -108.334802 0.1457 BFGS: 118 16:34:27 -108.339363 0.1063 BFGS: 119 16:34:27 -108.341105 0.0664 BFGS: 120 16:34:28 -108.342497 0.0603 BFGS: 121 16:34:28 -108.344451 0.0610 BFGS: 122 16:34:28 -108.346295 0.0565 BFGS: 123 16:34:28 -108.347529 0.0548 BFGS: 124 16:34:28 -108.348231 0.0465 BFGS: 125 16:34:28 -108.348699 0.0406 BFGS: 126 16:34:28 -108.348958 0.0383 BFGS: 127 16:34:28 -108.349059 0.0362 BFGS: 128 16:34:28 -108.349116 0.0356 BFGS: 129 16:34:28 -108.349197 0.0348 BFGS: 130 16:34:28 -108.349317 0.0351 BFGS: 131 16:34:28 -108.349442 0.0351 BFGS: 132 16:34:28 -108.349518 0.0337 BFGS: 133 16:34:28 -108.349559 0.0320 BFGS: 134 16:34:28 -108.349598 0.0298 BFGS: 135 16:34:28 -108.349655 0.0267 BFGS: 136 16:34:28 -108.349719 0.0310 BFGS: 137 16:34:28 -108.349763 0.0333 BFGS: 138 16:34:28 -108.349786 0.0325 BFGS: 139 16:34:28 -108.349803 0.0305 BFGS: 140 16:34:29 -108.349831 0.0275 BFGS: 141 16:34:29 -108.349876 0.0255 BFGS: 142 16:34:29 -108.349934 0.0258 BFGS: 143 16:34:29 -108.349980 0.0252 BFGS: 144 16:34:29 -108.350005 0.0263 BFGS: 145 16:34:29 -108.350023 0.0296 BFGS: 146 16:34:29 -108.350056 0.0336 BFGS: 147 16:34:29 -108.350127 0.0389 BFGS: 148 16:34:29 -108.350282 0.0449 BFGS: 149 16:34:29 -108.350566 0.0477 BFGS: 150 16:34:29 -108.350907 0.0411 BFGS: 151 16:34:29 -108.351111 0.0270 BFGS: 152 16:34:29 -108.351157 0.0200 BFGS: 153 16:34:29 -108.351161 0.0196 BFGS: 154 16:34:29 -108.351162 0.0194 BFGS: 155 16:34:29 -108.351163 0.0192 BFGS: 156 16:34:29 -108.351164 0.0191 BFGS: 157 16:34:29 -108.351167 0.0187 BFGS: 158 16:34:29 -108.351173 0.0182 BFGS: 159 16:34:29 -108.351192 0.0173 BFGS: 160 16:34:29 -108.351236 0.0175 BFGS: 161 16:34:29 -108.351342 0.0201 BFGS: 162 16:34:29 -108.351561 0.0261 BFGS: 163 16:34:29 -108.351893 0.0269 BFGS: 164 16:34:29 -108.352173 0.0167 BFGS: 165 16:34:29 -108.352268 0.0045 BFGS: 166 16:34:29 -108.352278 0.0004 BFGS: 167 16:34:29 -108.352278 0.0000 BFGS: 168 16:34:30 -108.352278 0.0000 BFGS: 169 16:34:30 -108.352278 0.0000 BFGS: 170 16:34:30 -108.352278 0.0000 BFGS: 171 16:34:30 -108.352278 0.0000 BFGS: 172 16:34:30 -108.352278 0.0000 Minimization converged after 172 steps. Maximum force component: 1.871625714871053e-09 eV/Angstrom Maximum stress component: 1.952768836281881e-11 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 = [[1.34946751e-35 3.60443172e-02 2.50000000e-01] [7.65021180e-35 9.63955683e-01 7.50000000e-01] [5.00000000e-01 5.36044317e-01 2.50000000e-01] [5.00000000e-01 4.63955683e-01 7.50000000e-01] [0.00000000e+00 2.29797398e-01 2.50000000e-01] [1.04324406e-37 7.70202602e-01 7.50000000e-01] [5.00000000e-01 7.29797398e-01 2.50000000e-01] [5.00000000e-01 2.70202602e-01 7.50000000e-01] [2.78821176e-38 4.05641081e-01 9.98104126e-01] [3.23908207e-36 5.94358919e-01 4.98104126e-01] [0.00000000e+00 4.05641081e-01 5.01895874e-01] [1.72584597e-35 5.94358919e-01 1.89587383e-03] [5.00000000e-01 9.05641081e-01 9.98104126e-01] [5.00000000e-01 9.43589188e-02 4.98104126e-01] [5.00000000e-01 9.05641081e-01 5.01895874e-01] [5.00000000e-01 9.43589188e-02 1.89587383e-03] [2.79662068e-01 9.48155007e-01 2.50000000e-01] [7.20337932e-01 5.18449929e-02 7.50000000e-01] [7.20337932e-01 9.48155007e-01 2.50000000e-01] [2.79662068e-01 5.18449929e-02 7.50000000e-01] [7.79662068e-01 4.48155007e-01 2.50000000e-01] [2.20337932e-01 5.51844993e-01 7.50000000e-01] [2.20337932e-01 4.48155007e-01 2.50000000e-01] [7.79662068e-01 5.51844993e-01 7.50000000e-01] [6.29144227e-01 2.87500437e-01 2.50000000e-01] [3.70855773e-01 7.12499563e-01 7.50000000e-01] [3.70855773e-01 2.87500437e-01 2.50000000e-01] [6.29144227e-01 7.12499563e-01 7.50000000e-01] [1.29144227e-01 7.87500437e-01 2.50000000e-01] [8.70855773e-01 2.12499563e-01 7.50000000e-01] [8.70855773e-01 7.87500437e-01 2.50000000e-01] [1.29144227e-01 2.12499563e-01 7.50000000e-01] [7.82327314e-01 1.38768861e-01 2.50000000e-01] [2.17672686e-01 8.61231139e-01 7.50000000e-01] [2.17672686e-01 1.38768861e-01 2.50000000e-01] [7.82327314e-01 8.61231139e-01 7.50000000e-01] [2.82327314e-01 6.38768861e-01 2.50000000e-01] [7.17672686e-01 3.61231139e-01 7.50000000e-01] [7.17672686e-01 6.38768861e-01 2.50000000e-01] [2.82327314e-01 3.61231139e-01 7.50000000e-01]] cellpar = Cell([[10.564959785774219, -2.173773400969427e-37, 0.0], [5.061967407460371e-36, 13.76882823980059, 0.0], [0.0, 0.0, 4.7152778173598575]]) forces = [[ 1.30223183e-31 -2.50990781e-10 -2.32481145e-31] [-6.51115917e-32 2.50990781e-10 2.32481145e-31] [ 1.30223183e-31 -2.50990781e-10 -2.32481145e-31] [ 9.22741668e-47 2.50990781e-10 2.32481145e-31] [-5.93376973e-47 -1.61401783e-10 1.85984916e-30] [ 5.93376973e-47 1.61401783e-10 -1.85984916e-30] [-5.93376973e-47 -1.61401783e-10 0.00000000e+00] [ 5.93376973e-47 1.61401783e-10 0.00000000e+00] [-6.51115917e-32 -3.64103948e-10 -1.43550715e-10] [-9.76673876e-32 3.64103948e-10 -1.43550715e-10] [-3.25557959e-32 -3.64103948e-10 1.43550715e-10] [ 1.33859054e-46 3.64103948e-10 1.43550715e-10] [-6.51115917e-32 -3.64103948e-10 -1.43550715e-10] [-1.30223183e-31 3.64103948e-10 -1.43550715e-10] [-1.33859054e-46 -3.64103948e-10 1.43550715e-10] [-1.22084234e-32 3.64103948e-10 1.43550715e-10] [-1.87162571e-09 3.99716708e-10 1.85984916e-30] [ 1.87162571e-09 -3.99716708e-10 -1.85984916e-30] [ 1.87162571e-09 3.99716708e-10 -1.85984916e-30] [-1.87162571e-09 -3.99716708e-10 1.85984916e-30] [-1.87162571e-09 3.99716708e-10 0.00000000e+00] [ 1.87162571e-09 -3.99716708e-10 0.00000000e+00] [ 1.87162571e-09 3.99716708e-10 -1.85984916e-30] [-1.87162571e-09 -3.99716708e-10 1.85984916e-30] [-9.77895430e-11 8.95062346e-10 -1.85984916e-30] [ 9.77895430e-11 -8.95062346e-10 1.85984916e-30] [ 9.77895430e-11 8.95062346e-10 1.85984916e-30] [-9.77895430e-11 -8.95062346e-10 -1.85984916e-30] [-9.77895430e-11 8.95062346e-10 -1.85984916e-30] [ 9.77895430e-11 -8.95062346e-10 1.85984916e-30] [ 9.77895430e-11 8.95062346e-10 0.00000000e+00] [-9.77895430e-11 -8.95062346e-10 0.00000000e+00] [-5.27847754e-10 -7.96745951e-10 1.85984916e-30] [ 5.27847754e-10 7.96745951e-10 -1.85984916e-30] [ 5.27847754e-10 -7.96745951e-10 0.00000000e+00] [-5.27847754e-10 7.96745951e-10 0.00000000e+00] [-5.27847754e-10 -7.96745951e-10 0.00000000e+00] [ 5.27847754e-10 7.96745951e-10 0.00000000e+00] [ 5.27847754e-10 -7.96745951e-10 0.00000000e+00] [-5.27847754e-10 7.96745951e-10 0.00000000e+00]] stress = [ 1.00513229e-11 -1.04472298e-11 1.95276884e-11 0.00000000e+00 0.00000000e+00 -1.02187817e-47] energy per atom = -2.708806955105972 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0