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_NordAlbeErhart_2003_GaN__SM_333071728528_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 -80.129704 8.2301 BFGS: 1 16:34:23 -82.867075 7.7467 BFGS: 2 16:34:23 -84.505408 7.5426 BFGS: 3 16:34:23 -85.983561 7.3567 BFGS: 4 16:34:24 -87.449433 7.1113 BFGS: 5 16:34:24 -88.899175 6.8628 BFGS: 6 16:34:24 -90.316334 6.5928 BFGS: 7 16:34:24 -91.615125 6.2964 BFGS: 8 16:34:24 -92.772277 5.9601 BFGS: 9 16:34:24 -93.791603 5.6593 BFGS: 10 16:34:24 -94.681919 5.3425 BFGS: 11 16:34:24 -95.540500 5.0165 BFGS: 12 16:34:24 -96.374170 4.6937 BFGS: 13 16:34:24 -97.175275 4.3788 BFGS: 14 16:34:24 -97.928430 4.0785 BFGS: 15 16:34:24 -98.614678 3.8003 BFGS: 16 16:34:24 -99.218912 3.5354 BFGS: 17 16:34:24 -99.737245 3.2738 BFGS: 18 16:34:24 -100.174840 3.0459 BFGS: 19 16:34:24 -100.541281 2.8310 BFGS: 20 16:34:24 -100.851304 2.6264 BFGS: 21 16:34:24 -101.116166 2.4303 BFGS: 22 16:34:24 -101.344658 2.2418 BFGS: 23 16:34:24 -101.543641 2.0609 BFGS: 24 16:34:24 -101.718501 1.8875 BFGS: 25 16:34:24 -101.875423 1.7216 BFGS: 26 16:34:24 -102.019972 1.6195 BFGS: 27 16:34:24 -102.157302 1.5608 BFGS: 28 16:34:24 -102.288585 1.5124 BFGS: 29 16:34:24 -102.414528 1.4750 BFGS: 30 16:34:25 -102.535725 1.4367 BFGS: 31 16:34:25 -102.652539 1.4069 BFGS: 32 16:34:25 -102.765003 1.3823 BFGS: 33 16:34:25 -102.873811 1.3623 BFGS: 34 16:34:25 -102.979622 1.3465 BFGS: 35 16:34:25 -103.083116 1.3346 BFGS: 36 16:34:25 -103.184908 1.3258 BFGS: 37 16:34:25 -103.285614 1.3208 BFGS: 38 16:34:25 -103.385748 1.3191 BFGS: 39 16:34:25 -103.485704 1.3192 BFGS: 40 16:34:25 -103.585808 1.3203 BFGS: 41 16:34:25 -103.686223 1.3217 BFGS: 42 16:34:26 -103.787007 1.3229 BFGS: 43 16:34:26 -103.888133 1.3233 BFGS: 44 16:34:26 -103.989532 1.3224 BFGS: 45 16:34:26 -104.091102 1.3201 BFGS: 46 16:34:26 -104.192713 1.3159 BFGS: 47 16:34:26 -104.294238 1.3102 BFGS: 48 16:34:26 -104.395420 1.3026 BFGS: 49 16:34:26 -104.495957 1.2907 BFGS: 50 16:34:26 -104.595841 1.2762 BFGS: 51 16:34:27 -104.694738 1.2581 BFGS: 52 16:34:27 -104.792427 1.2367 BFGS: 53 16:34:27 -104.888682 1.2118 BFGS: 54 16:34:27 -104.983276 1.1836 BFGS: 55 16:34:27 -105.075986 1.1520 BFGS: 56 16:34:27 -105.166598 1.1174 BFGS: 57 16:34:28 -105.254929 1.0804 BFGS: 58 16:34:28 -105.341010 1.0443 BFGS: 59 16:34:28 -105.424872 1.0057 BFGS: 60 16:34:28 -105.506524 0.9651 BFGS: 61 16:34:28 -105.586019 0.9229 BFGS: 62 16:34:28 -105.663445 0.8793 BFGS: 63 16:34:28 -105.738924 0.8344 BFGS: 64 16:34:29 -105.812613 0.8229 BFGS: 65 16:34:29 -105.884685 0.8139 BFGS: 66 16:34:29 -105.955316 0.8051 BFGS: 67 16:34:29 -106.024681 0.7970 BFGS: 68 16:34:29 -106.092933 0.7899 BFGS: 69 16:34:29 -106.160197 0.7840 BFGS: 70 16:34:29 -106.226543 0.7794 BFGS: 71 16:34:29 -106.291988 0.7764 BFGS: 72 16:34:29 -106.356492 0.7748 BFGS: 73 16:34:29 -106.419950 0.7744 BFGS: 74 16:34:29 -106.482213 0.7749 BFGS: 75 16:34:30 -106.543100 0.7758 BFGS: 76 16:34:30 -106.602437 0.7762 BFGS: 77 16:34:30 -106.660118 0.7752 BFGS: 78 16:34:30 -106.715119 0.7716 BFGS: 79 16:34:30 -106.770124 0.7632 BFGS: 80 16:34:30 -106.827052 0.7471 BFGS: 81 16:34:30 -106.886570 0.7187 BFGS: 82 16:34:30 -106.951692 0.6692 BFGS: 83 16:34:30 -107.032459 0.6047 BFGS: 84 16:34:30 -107.124318 0.6101 BFGS: 85 16:34:31 -107.212975 0.5858 BFGS: 86 16:34:31 -107.304673 0.5496 BFGS: 87 16:34:31 -107.386113 0.5135 BFGS: 88 16:34:31 -107.457953 0.4800 BFGS: 89 16:34:31 -107.523991 0.4489 BFGS: 90 16:34:31 -107.585988 0.4201 BFGS: 91 16:34:31 -107.644874 0.4180 BFGS: 92 16:34:31 -107.700966 0.4137 BFGS: 93 16:34:31 -107.754699 0.4063 BFGS: 94 16:34:31 -107.805819 0.3794 BFGS: 95 16:34:32 -107.854395 0.3471 BFGS: 96 16:34:32 -107.900412 0.3110 BFGS: 97 16:34:32 -107.940611 0.2720 BFGS: 98 16:34:32 -107.976588 0.3115 BFGS: 99 16:34:32 -108.013108 0.4445 BFGS: 100 16:34:32 -108.047919 0.5536 BFGS: 101 16:34:32 -108.083396 0.5981 BFGS: 102 16:34:32 -108.110954 0.5262 BFGS: 103 16:34:32 -108.136238 0.3984 BFGS: 104 16:34:32 -108.154885 0.2748 BFGS: 105 16:34:32 -108.167628 0.2393 BFGS: 106 16:34:32 -108.181376 0.2400 BFGS: 107 16:34:32 -108.197867 0.2260 BFGS: 108 16:34:33 -108.211118 0.2055 BFGS: 109 16:34:33 -108.222470 0.2041 BFGS: 110 16:34:33 -108.232762 0.2218 BFGS: 111 16:34:33 -108.242690 0.2276 BFGS: 112 16:34:33 -108.252810 0.2246 BFGS: 113 16:34:33 -108.263444 0.2171 BFGS: 114 16:34:33 -108.274737 0.2096 BFGS: 115 16:34:33 -108.286657 0.2075 BFGS: 116 16:34:33 -108.297741 0.2327 BFGS: 117 16:34:33 -108.307152 0.3164 BFGS: 118 16:34:33 -108.318372 0.2876 BFGS: 119 16:34:33 -108.331668 0.2183 BFGS: 120 16:34:33 -108.332106 0.2184 BFGS: 121 16:34:33 -108.345146 0.1113 BFGS: 122 16:34:33 -108.348293 0.0511 BFGS: 123 16:34:33 -108.349592 0.0305 BFGS: 124 16:34:33 -108.349997 0.0375 BFGS: 125 16:34:33 -108.350141 0.0424 BFGS: 126 16:34:34 -108.350252 0.0422 BFGS: 127 16:34:34 -108.350407 0.0391 BFGS: 128 16:34:34 -108.350537 0.0337 BFGS: 129 16:34:34 -108.350607 0.0286 BFGS: 130 16:34:34 -108.350649 0.0255 BFGS: 131 16:34:34 -108.350710 0.0223 BFGS: 132 16:34:34 -108.350810 0.0193 BFGS: 133 16:34:34 -108.350926 0.0184 BFGS: 134 16:34:34 -108.350997 0.0164 BFGS: 135 16:34:34 -108.351020 0.0161 BFGS: 136 16:34:34 -108.351030 0.0161 BFGS: 137 16:34:34 -108.351042 0.0166 BFGS: 138 16:34:34 -108.351056 0.0169 BFGS: 139 16:34:34 -108.351071 0.0166 BFGS: 140 16:34:34 -108.351088 0.0157 BFGS: 141 16:34:34 -108.351115 0.0152 BFGS: 142 16:34:34 -108.351158 0.0165 BFGS: 143 16:34:34 -108.351211 0.0169 BFGS: 144 16:34:34 -108.351255 0.0159 BFGS: 145 16:34:34 -108.351285 0.0155 BFGS: 146 16:34:34 -108.351322 0.0166 BFGS: 147 16:34:34 -108.351393 0.0182 BFGS: 148 16:34:34 -108.351525 0.0204 BFGS: 149 16:34:34 -108.351688 0.0188 BFGS: 150 16:34:34 -108.351799 0.0148 BFGS: 151 16:34:34 -108.351830 0.0131 BFGS: 152 16:34:34 -108.351838 0.0118 BFGS: 153 16:34:34 -108.351847 0.0107 BFGS: 154 16:34:34 -108.351861 0.0114 BFGS: 155 16:34:35 -108.351874 0.0125 BFGS: 156 16:34:35 -108.351879 0.0133 BFGS: 157 16:34:35 -108.351881 0.0135 BFGS: 158 16:34:35 -108.351881 0.0135 BFGS: 159 16:34:35 -108.351881 0.0136 BFGS: 160 16:34:35 -108.351881 0.0136 BFGS: 161 16:34:35 -108.351882 0.0137 BFGS: 162 16:34:35 -108.351883 0.0138 BFGS: 163 16:34:35 -108.351885 0.0139 BFGS: 164 16:34:35 -108.351892 0.0140 BFGS: 165 16:34:35 -108.351910 0.0140 BFGS: 166 16:34:35 -108.351950 0.0135 BFGS: 167 16:34:35 -108.352035 0.0137 BFGS: 168 16:34:35 -108.352155 0.0121 BFGS: 169 16:34:35 -108.352247 0.0062 BFGS: 170 16:34:35 -108.352275 0.0013 BFGS: 171 16:34:35 -108.352278 0.0002 BFGS: 172 16:34:35 -108.352278 0.0000 BFGS: 173 16:34:35 -108.352278 0.0000 BFGS: 174 16:34:35 -108.352278 0.0000 BFGS: 175 16:34:35 -108.352278 0.0000 BFGS: 176 16:34:35 -108.352278 0.0000 BFGS: 177 16:34:35 -108.352278 0.0000 Minimization converged after 177 steps. Maximum force component: 3.5643109505545394e-09 eV/Angstrom Maximum stress component: 1.6295108741016826e-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 = [[6.02786156e-35 3.60439178e-02 2.50000000e-01] [0.00000000e+00 9.63956082e-01 7.50000000e-01] [5.00000000e-01 5.36043918e-01 2.50000000e-01] [5.00000000e-01 4.63956082e-01 7.50000000e-01] [0.00000000e+00 2.29797106e-01 2.50000000e-01] [0.00000000e+00 7.70202894e-01 7.50000000e-01] [5.00000000e-01 7.29797106e-01 2.50000000e-01] [5.00000000e-01 2.70202894e-01 7.50000000e-01] [1.75929260e-36 4.05640941e-01 9.98104701e-01] [0.00000000e+00 5.94359059e-01 4.98104701e-01] [2.17558290e-36 4.05640941e-01 5.01895299e-01] [0.00000000e+00 5.94359059e-01 1.89529937e-03] [5.00000000e-01 9.05640941e-01 9.98104701e-01] [5.00000000e-01 9.43590586e-02 4.98104701e-01] [5.00000000e-01 9.05640941e-01 5.01895299e-01] [5.00000000e-01 9.43590586e-02 1.89529937e-03] [2.79662307e-01 9.48154939e-01 2.50000000e-01] [7.20337693e-01 5.18450615e-02 7.50000000e-01] [7.20337693e-01 9.48154939e-01 2.50000000e-01] [2.79662307e-01 5.18450615e-02 7.50000000e-01] [7.79662307e-01 4.48154939e-01 2.50000000e-01] [2.20337693e-01 5.51845061e-01 7.50000000e-01] [2.20337693e-01 4.48154939e-01 2.50000000e-01] [7.79662307e-01 5.51845061e-01 7.50000000e-01] [6.29144294e-01 2.87500256e-01 2.50000000e-01] [3.70855706e-01 7.12499744e-01 7.50000000e-01] [3.70855706e-01 2.87500256e-01 2.50000000e-01] [6.29144294e-01 7.12499744e-01 7.50000000e-01] [1.29144294e-01 7.87500256e-01 2.50000000e-01] [8.70855706e-01 2.12499744e-01 7.50000000e-01] [8.70855706e-01 7.87500256e-01 2.50000000e-01] [1.29144294e-01 2.12499744e-01 7.50000000e-01] [7.82327197e-01 1.38768882e-01 2.50000000e-01] [2.17672803e-01 8.61231118e-01 7.50000000e-01] [2.17672803e-01 1.38768882e-01 2.50000000e-01] [7.82327197e-01 8.61231118e-01 7.50000000e-01] [2.82327197e-01 6.38768882e-01 2.50000000e-01] [7.17672803e-01 3.61231118e-01 7.50000000e-01] [7.17672803e-01 6.38768882e-01 2.50000000e-01] [2.82327197e-01 3.61231118e-01 7.50000000e-01]] cellpar = Cell([[10.56495480863207, 9.449684465066016e-37, 0.0], [1.8211153412069184e-35, 13.768812373927851, 0.0], [0.0, 0.0, 4.715276793618696]]) forces = [[-1.12023618e-45 -8.46971160e-10 3.90038555e-24] [ 1.12023618e-45 8.46971160e-10 -3.90038555e-24] [-1.12023618e-45 -8.46971160e-10 7.80077109e-24] [ 1.12023618e-45 8.46971160e-10 -7.80077109e-24] [-2.24926622e-45 -1.70059106e-09 -7.80077109e-24] [ 2.24926622e-45 1.70059106e-09 7.80077109e-24] [-2.24926622e-45 -1.70059106e-09 -3.90038555e-24] [ 2.24926622e-45 1.70059106e-09 3.90038555e-24] [-7.07500115e-46 -5.34915945e-10 -2.44468763e-09] [ 7.07500115e-46 5.34915945e-10 -2.44468763e-09] [-7.07500115e-46 -5.34915945e-10 2.44468763e-09] [ 7.07500115e-46 5.34915945e-10 2.44468763e-09] [-7.07500115e-46 -5.34915945e-10 -2.44468763e-09] [ 7.07500115e-46 5.34915945e-10 -2.44468763e-09] [-7.07500115e-46 -5.34915945e-10 2.44468763e-09] [ 7.07500115e-46 5.34915945e-10 2.44468763e-09] [-8.49572440e-10 -8.15956469e-11 -3.90038555e-24] [ 8.49572440e-10 8.15956469e-11 3.90038555e-24] [ 8.49572440e-10 -8.15956469e-11 -1.17011566e-23] [-8.49572440e-10 8.15956469e-11 1.17011566e-23] [-8.49572440e-10 -8.15956469e-11 -3.90038555e-24] [ 8.49572440e-10 8.15956469e-11 3.90038555e-24] [ 8.49572440e-10 -8.15956469e-11 7.80077109e-24] [-8.49572440e-10 8.15956469e-11 -7.80077109e-24] [ 3.36728750e-09 -1.20697537e-09 -1.95019277e-24] [-3.36728750e-09 1.20697537e-09 1.95019277e-24] [-3.36728750e-09 -1.20697537e-09 1.95019277e-24] [ 3.36728750e-09 1.20697537e-09 -1.95019277e-24] [ 3.36728750e-09 -1.20697537e-09 0.00000000e+00] [-3.36728750e-09 1.20697537e-09 0.00000000e+00] [-3.36728750e-09 -1.20697537e-09 3.90038555e-24] [ 3.36728750e-09 1.20697537e-09 -3.90038555e-24] [ 6.53117477e-10 3.56431095e-09 0.00000000e+00] [-6.53117477e-10 -3.56431095e-09 0.00000000e+00] [-6.53117477e-10 3.56431095e-09 0.00000000e+00] [ 6.53117477e-10 -3.56431095e-09 0.00000000e+00] [ 6.53117477e-10 3.56431095e-09 0.00000000e+00] [-6.53117477e-10 -3.56431095e-09 0.00000000e+00] [-6.53117477e-10 3.56431095e-09 0.00000000e+00] [ 6.53117477e-10 -3.56431095e-09 0.00000000e+00]] stress = [-4.81974818e-12 4.85003097e-11 -1.62951087e-10 0.00000000e+00 0.00000000e+00 1.35573971e-33] energy per atom = -2.708806955299847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0