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 16:43:17 -80.129685 8.230058 BFGS: 1 16:43:17 -82.866097 7.747206 BFGS: 2 16:43:17 -84.505132 7.542811 BFGS: 3 16:43:17 -85.983421 7.356871 BFGS: 4 16:43:17 -87.446131 7.111673 BFGS: 5 16:43:18 -88.880607 6.865090 BFGS: 6 16:43:18 -90.270901 6.596813 BFGS: 7 16:43:18 -91.544874 6.300734 BFGS: 8 16:43:18 -92.680782 5.961289 BFGS: 9 16:43:18 -93.692389 5.648562 BFGS: 10 16:43:18 -94.563139 5.317265 BFGS: 11 16:43:18 -95.392420 4.974978 BFGS: 12 16:43:18 -96.197146 4.634295 BFGS: 13 16:43:18 -96.976122 4.305557 BFGS: 14 16:43:18 -97.717955 4.028522 BFGS: 15 16:43:19 -98.400519 3.760923 BFGS: 16 16:43:19 -99.017313 3.501481 BFGS: 17 16:43:19 -99.561795 3.253525 BFGS: 18 16:43:19 -100.031787 3.034375 BFGS: 19 16:43:19 -100.431125 2.827018 BFGS: 20 16:43:20 -100.770920 2.629497 BFGS: 21 16:43:20 -101.060999 2.439196 BFGS: 22 16:43:20 -101.310280 2.254938 BFGS: 23 16:43:20 -101.526195 2.076307 BFGS: 24 16:43:21 -101.714705 1.903303 BFGS: 25 16:43:21 -101.882075 1.736156 BFGS: 26 16:43:21 -102.035218 1.628076 BFGS: 27 16:43:21 -102.179995 1.569412 BFGS: 28 16:43:21 -102.317963 1.522691 BFGS: 29 16:43:21 -102.450402 1.482112 BFGS: 30 16:43:22 -102.576936 1.446938 BFGS: 31 16:43:22 -102.697969 1.416601 BFGS: 32 16:43:22 -102.814167 1.390458 BFGS: 33 16:43:22 -102.926142 1.368080 BFGS: 34 16:43:22 -103.034474 1.349166 BFGS: 35 16:43:23 -103.139727 1.333480 BFGS: 36 16:43:23 -103.242462 1.321547 BFGS: 37 16:43:23 -103.343255 1.313388 BFGS: 38 16:43:23 -103.442626 1.307789 BFGS: 39 16:43:23 -103.541099 1.304334 BFGS: 40 16:43:23 -103.639235 1.304579 BFGS: 41 16:43:24 -103.737488 1.305633 BFGS: 42 16:43:24 -103.835757 1.304476 BFGS: 43 16:43:24 -103.934078 1.300987 BFGS: 44 16:43:24 -104.032407 1.295031 BFGS: 45 16:43:24 -104.130651 1.286483 BFGS: 46 16:43:24 -104.228681 1.275235 BFGS: 47 16:43:25 -104.326336 1.261202 BFGS: 48 16:43:25 -104.423432 1.244325 BFGS: 49 16:43:25 -104.519765 1.224581 BFGS: 50 16:43:25 -104.615118 1.201986 BFGS: 51 16:43:25 -104.709267 1.176595 BFGS: 52 16:43:26 -104.801989 1.148510 BFGS: 53 16:43:26 -104.893069 1.117872 BFGS: 54 16:43:26 -104.982310 1.084864 BFGS: 55 16:43:26 -105.069543 1.049695 BFGS: 56 16:43:26 -105.154627 1.012598 BFGS: 57 16:43:26 -105.237467 0.974592 BFGS: 58 16:43:26 -105.318233 0.938961 BFGS: 59 16:43:26 -105.397082 0.902532 BFGS: 60 16:43:26 -105.474173 0.865560 BFGS: 61 16:43:26 -105.549709 0.828235 BFGS: 62 16:43:26 -105.623924 0.790672 BFGS: 63 16:43:26 -105.697072 0.766518 BFGS: 64 16:43:26 -105.769412 0.761725 BFGS: 65 16:43:26 -105.841198 0.756378 BFGS: 66 16:43:27 -105.912660 0.750736 BFGS: 67 16:43:27 -105.983998 0.745053 BFGS: 68 16:43:27 -106.055364 0.739556 BFGS: 69 16:43:28 -106.126857 0.734420 BFGS: 70 16:43:28 -106.198516 0.740973 BFGS: 71 16:43:28 -106.270314 0.768092 BFGS: 72 16:43:28 -106.342166 0.789071 BFGS: 73 16:43:28 -106.413939 0.802452 BFGS: 74 16:43:28 -106.485482 0.806824 BFGS: 75 16:43:28 -106.556668 0.800924 BFGS: 76 16:43:28 -106.625757 0.783494 BFGS: 77 16:43:28 -106.697216 0.750771 BFGS: 78 16:43:28 -106.772605 0.703524 BFGS: 79 16:43:28 -106.855668 0.633280 BFGS: 80 16:43:29 -106.954298 0.597670 BFGS: 81 16:43:29 -107.062302 0.665522 BFGS: 82 16:43:29 -107.172180 0.638050 BFGS: 83 16:43:29 -107.268767 0.596315 BFGS: 84 16:43:29 -107.352438 0.567306 BFGS: 85 16:43:29 -107.427853 0.538182 BFGS: 86 16:43:29 -107.497099 0.507930 BFGS: 87 16:43:29 -107.560123 0.477232 BFGS: 88 16:43:29 -107.618580 0.446756 BFGS: 89 16:43:30 -107.673408 0.416822 BFGS: 90 16:43:30 -107.725325 0.387610 BFGS: 91 16:43:30 -107.774926 0.359242 BFGS: 92 16:43:30 -107.821966 0.328735 BFGS: 93 16:43:30 -107.861805 0.284234 BFGS: 94 16:43:30 -107.896350 0.376070 BFGS: 95 16:43:30 -107.929624 0.525993 BFGS: 96 16:43:30 -107.962374 0.654020 BFGS: 97 16:43:30 -107.998078 0.695030 BFGS: 98 16:43:30 -108.038773 0.608142 BFGS: 99 16:43:30 -108.058616 0.495326 BFGS: 100 16:43:30 -108.074639 0.382420 BFGS: 101 16:43:30 -108.090538 0.277268 BFGS: 102 16:43:30 -108.109131 0.270044 BFGS: 103 16:43:30 -108.132381 0.284511 BFGS: 104 16:43:30 -108.153025 0.278947 BFGS: 105 16:43:30 -108.172188 0.261204 BFGS: 106 16:43:30 -108.190329 0.235299 BFGS: 107 16:43:30 -108.207461 0.241470 BFGS: 108 16:43:30 -108.223525 0.254587 BFGS: 109 16:43:30 -108.238500 0.263929 BFGS: 110 16:43:30 -108.252435 0.269364 BFGS: 111 16:43:30 -108.264919 0.270646 BFGS: 112 16:43:30 -108.276807 0.253214 BFGS: 113 16:43:30 -108.287232 0.237646 BFGS: 114 16:43:30 -108.296426 0.233235 BFGS: 115 16:43:30 -108.309019 0.189843 BFGS: 116 16:43:30 -108.321522 0.170413 BFGS: 117 16:43:30 -108.334802 0.145663 BFGS: 118 16:43:30 -108.339363 0.106272 BFGS: 119 16:43:30 -108.341105 0.066377 BFGS: 120 16:43:30 -108.342497 0.060312 BFGS: 121 16:43:30 -108.344451 0.060956 BFGS: 122 16:43:30 -108.346295 0.056468 BFGS: 123 16:43:30 -108.347529 0.054828 BFGS: 124 16:43:30 -108.348231 0.046469 BFGS: 125 16:43:30 -108.348699 0.040611 BFGS: 126 16:43:30 -108.348958 0.038290 BFGS: 127 16:43:30 -108.349059 0.036216 BFGS: 128 16:43:30 -108.349116 0.035619 BFGS: 129 16:43:31 -108.349197 0.034830 BFGS: 130 16:43:31 -108.349317 0.035059 BFGS: 131 16:43:31 -108.349442 0.035061 BFGS: 132 16:43:31 -108.349518 0.033746 BFGS: 133 16:43:31 -108.349559 0.031973 BFGS: 134 16:43:31 -108.349598 0.029832 BFGS: 135 16:43:31 -108.349655 0.026687 BFGS: 136 16:43:31 -108.349719 0.031013 BFGS: 137 16:43:31 -108.349763 0.033292 BFGS: 138 16:43:31 -108.349786 0.032495 BFGS: 139 16:43:31 -108.349803 0.030545 BFGS: 140 16:43:31 -108.349831 0.027460 BFGS: 141 16:43:31 -108.349876 0.025526 BFGS: 142 16:43:31 -108.349934 0.025778 BFGS: 143 16:43:31 -108.349980 0.025181 BFGS: 144 16:43:31 -108.350005 0.026322 BFGS: 145 16:43:31 -108.350023 0.029560 BFGS: 146 16:43:31 -108.350056 0.033575 BFGS: 147 16:43:31 -108.350127 0.038894 BFGS: 148 16:43:31 -108.350282 0.044867 BFGS: 149 16:43:31 -108.350566 0.047728 BFGS: 150 16:43:31 -108.350907 0.041060 BFGS: 151 16:43:31 -108.351111 0.027011 BFGS: 152 16:43:31 -108.351157 0.020025 BFGS: 153 16:43:31 -108.351161 0.019582 BFGS: 154 16:43:31 -108.351162 0.019447 BFGS: 155 16:43:31 -108.351163 0.019188 BFGS: 156 16:43:31 -108.351164 0.019095 BFGS: 157 16:43:31 -108.351167 0.018728 BFGS: 158 16:43:31 -108.351173 0.018242 BFGS: 159 16:43:31 -108.351192 0.017276 BFGS: 160 16:43:31 -108.351236 0.017457 BFGS: 161 16:43:31 -108.351342 0.020083 BFGS: 162 16:43:31 -108.351561 0.026064 BFGS: 163 16:43:31 -108.351893 0.026886 BFGS: 164 16:43:31 -108.352173 0.016675 BFGS: 165 16:43:31 -108.352268 0.004521 BFGS: 166 16:43:31 -108.352278 0.000381 BFGS: 167 16:43:31 -108.352278 0.000035 BFGS: 168 16:43:31 -108.352278 0.000002 BFGS: 169 16:43:31 -108.352278 0.000002 BFGS: 170 16:43:31 -108.352278 0.000000 BFGS: 171 16:43:31 -108.352278 0.000000 BFGS: 172 16:43:31 -108.352278 0.000000 Minimization converged after 172 steps. Maximum force component: 1.871612150742934e-09 eV/Angstrom Maximum stress component: 1.95246984946934e-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 = [[0.00000000e+00 3.60443172e-02 2.50000000e-01] [2.07224507e-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] [1.40430020e-35 2.29797398e-01 2.50000000e-01] [0.00000000e+00 7.70202602e-01 7.50000000e-01] [5.00000000e-01 7.29797398e-01 2.50000000e-01] [5.00000000e-01 2.70202602e-01 7.50000000e-01] [0.00000000e+00 4.05641081e-01 9.98104126e-01] [0.00000000e+00 5.94358919e-01 4.98104126e-01] [0.00000000e+00 4.05641081e-01 5.01895874e-01] [0.00000000e+00 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([[10.564959785774214, -2.427443225107731e-36, 0.0], [2.3243722198096364e-36, 13.768828239800586, 0.0], [0.0, 0.0, 4.715277817359855]]) forces = [[ 2.60446367e-31 -2.51003339e-10 -2.32481145e-31] [-2.60446367e-31 2.51003339e-10 2.32481145e-31] [ 6.51115917e-32 -2.51003339e-10 -1.16240573e-31] [-1.30223183e-31 2.51003339e-10 1.16240573e-31] [ 1.30223183e-31 -1.61407232e-10 4.64962291e-31] [ 1.95334775e-31 1.61407232e-10 -4.64962291e-31] [ 1.50570556e-31 -1.61407232e-10 0.00000000e+00] [ 2.60446367e-31 1.61407232e-10 0.00000000e+00] [ 1.62778979e-32 -3.64100401e-10 -1.43543575e-10] [-1.62778979e-32 3.64100401e-10 -1.43543575e-10] [ 2.95036900e-32 -3.64100401e-10 1.43543575e-10] [ 1.62778979e-32 3.64100401e-10 1.43543575e-10] [-6.14652782e-47 -3.64100401e-10 -1.43543575e-10] [ 6.14652782e-47 3.64100401e-10 -1.43543575e-10] [-6.14652782e-47 -3.64100401e-10 1.43543575e-10] [ 6.14652782e-47 3.64100401e-10 1.43543575e-10] [-1.87161215e-09 3.99709180e-10 0.00000000e+00] [ 1.87161215e-09 -3.99709180e-10 4.64962291e-31] [ 1.87161215e-09 3.99709180e-10 -2.32481145e-31] [-1.87161215e-09 -3.99709180e-10 0.00000000e+00] [-1.87161215e-09 3.99709180e-10 0.00000000e+00] [ 1.87161215e-09 -3.99709180e-10 0.00000000e+00] [ 1.87161215e-09 3.99709180e-10 0.00000000e+00] [-1.87161215e-09 -3.99709180e-10 0.00000000e+00] [-9.77737084e-11 8.95051685e-10 0.00000000e+00] [ 9.77737084e-11 -8.95051685e-10 0.00000000e+00] [ 9.77737084e-11 8.95051685e-10 -4.64962291e-31] [-9.77737084e-11 -8.95051685e-10 2.32481145e-31] [-9.77737084e-11 8.95051685e-10 -4.64962291e-31] [ 9.77737084e-11 -8.95051685e-10 4.64962291e-31] [ 9.77737084e-11 8.95051685e-10 -4.64962291e-31] [-9.77737084e-11 -8.95051685e-10 4.64962291e-31] [-5.27840354e-10 -7.96731790e-10 4.64962291e-31] [ 5.27840354e-10 7.96731790e-10 4.64962291e-31] [ 5.27840354e-10 -7.96731790e-10 4.64962291e-31] [-5.27840354e-10 7.96731790e-10 -3.48721718e-31] [-5.27840354e-10 -7.96731790e-10 4.64962291e-31] [ 5.27840354e-10 7.96731790e-10 -4.64962291e-31] [ 5.27840354e-10 -7.96731790e-10 6.97443436e-31] [-5.27840354e-10 7.96731790e-10 -6.97443436e-31]] stress = [ 1.00506097e-11 -1.04480948e-11 1.95246985e-11 0.00000000e+00 0.00000000e+00 5.42295003e-33] energy per atom = -2.708806955105974 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0