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 17:42:13 -80.129704 8.230061 BFGS: 1 17:42:14 -82.867075 7.746673 BFGS: 2 17:42:14 -84.505408 7.542584 BFGS: 3 17:42:14 -85.983561 7.356722 BFGS: 4 17:42:14 -87.449433 7.111329 BFGS: 5 17:42:15 -88.899175 6.862819 BFGS: 6 17:42:15 -90.316334 6.592818 BFGS: 7 17:42:15 -91.615125 6.296417 BFGS: 8 17:42:15 -92.772277 5.960124 BFGS: 9 17:42:16 -93.791603 5.659344 BFGS: 10 17:42:16 -94.681919 5.342452 BFGS: 11 17:42:16 -95.540500 5.016496 BFGS: 12 17:42:16 -96.374170 4.693655 BFGS: 13 17:42:17 -97.175275 4.378838 BFGS: 14 17:42:17 -97.928430 4.078492 BFGS: 15 17:42:17 -98.614678 3.800336 BFGS: 16 17:42:18 -99.218912 3.535389 BFGS: 17 17:42:18 -99.737245 3.273833 BFGS: 18 17:42:18 -100.174840 3.045876 BFGS: 19 17:42:19 -100.541281 2.830977 BFGS: 20 17:42:19 -100.851304 2.626399 BFGS: 21 17:42:19 -101.116166 2.430320 BFGS: 22 17:42:19 -101.344658 2.241833 BFGS: 23 17:42:20 -101.543641 2.060868 BFGS: 24 17:42:20 -101.718501 1.887505 BFGS: 25 17:42:20 -101.875423 1.721634 BFGS: 26 17:42:20 -102.019972 1.619505 BFGS: 27 17:42:21 -102.157302 1.560839 BFGS: 28 17:42:21 -102.288585 1.512380 BFGS: 29 17:42:21 -102.414528 1.475030 BFGS: 30 17:42:21 -102.535725 1.436703 BFGS: 31 17:42:22 -102.652539 1.406910 BFGS: 32 17:42:22 -102.765003 1.382287 BFGS: 33 17:42:22 -102.873811 1.362344 BFGS: 34 17:42:22 -102.979622 1.346543 BFGS: 35 17:42:23 -103.083116 1.334580 BFGS: 36 17:42:23 -103.184908 1.325767 BFGS: 37 17:42:23 -103.285614 1.320780 BFGS: 38 17:42:23 -103.385748 1.319107 BFGS: 39 17:42:24 -103.485704 1.319189 BFGS: 40 17:42:24 -103.585808 1.320330 BFGS: 41 17:42:24 -103.686223 1.321732 BFGS: 42 17:42:24 -103.787007 1.322907 BFGS: 43 17:42:25 -103.888133 1.323259 BFGS: 44 17:42:25 -103.989532 1.322437 BFGS: 45 17:42:25 -104.091102 1.320074 BFGS: 46 17:42:25 -104.192713 1.315852 BFGS: 47 17:42:26 -104.294238 1.310222 BFGS: 48 17:42:26 -104.395420 1.302647 BFGS: 49 17:42:26 -104.495957 1.290667 BFGS: 50 17:42:26 -104.595841 1.276170 BFGS: 51 17:42:27 -104.694738 1.258145 BFGS: 52 17:42:27 -104.792427 1.236654 BFGS: 53 17:42:27 -104.888682 1.211795 BFGS: 54 17:42:28 -104.983276 1.183555 BFGS: 55 17:42:28 -105.075986 1.152038 BFGS: 56 17:42:28 -105.166598 1.117375 BFGS: 57 17:42:29 -105.254929 1.080354 BFGS: 58 17:42:29 -105.341010 1.044275 BFGS: 59 17:42:29 -105.424872 1.005723 BFGS: 60 17:42:30 -105.506524 0.965147 BFGS: 61 17:42:30 -105.586019 0.922917 BFGS: 62 17:42:31 -105.663445 0.879260 BFGS: 63 17:42:31 -105.738924 0.834424 BFGS: 64 17:42:31 -105.812613 0.822879 BFGS: 65 17:42:32 -105.884685 0.813872 BFGS: 66 17:42:32 -105.955316 0.805127 BFGS: 67 17:42:33 -106.024681 0.797010 BFGS: 68 17:42:33 -106.092933 0.789894 BFGS: 69 17:42:33 -106.160197 0.783992 BFGS: 70 17:42:34 -106.226543 0.779447 BFGS: 71 17:42:34 -106.291988 0.776422 BFGS: 72 17:42:34 -106.356492 0.774815 BFGS: 73 17:42:34 -106.419950 0.774423 BFGS: 74 17:42:35 -106.482213 0.774935 BFGS: 75 17:42:35 -106.543100 0.775783 BFGS: 76 17:42:35 -106.602437 0.776210 BFGS: 77 17:42:36 -106.660118 0.775226 BFGS: 78 17:42:36 -106.715119 0.771609 BFGS: 79 17:42:36 -106.770124 0.763168 BFGS: 80 17:42:37 -106.827052 0.747112 BFGS: 81 17:42:37 -106.886570 0.718666 BFGS: 82 17:42:38 -106.951692 0.669207 BFGS: 83 17:42:38 -107.032459 0.604663 BFGS: 84 17:42:38 -107.124318 0.610095 BFGS: 85 17:42:39 -107.212975 0.585785 BFGS: 86 17:42:39 -107.304673 0.549568 BFGS: 87 17:42:40 -107.386113 0.513476 BFGS: 88 17:42:40 -107.457953 0.479972 BFGS: 89 17:42:40 -107.523991 0.448874 BFGS: 90 17:42:41 -107.585988 0.420145 BFGS: 91 17:42:41 -107.644874 0.418018 BFGS: 92 17:42:41 -107.700966 0.413703 BFGS: 93 17:42:42 -107.754699 0.406312 BFGS: 94 17:42:42 -107.805819 0.379387 BFGS: 95 17:42:42 -107.854395 0.347142 BFGS: 96 17:42:43 -107.900412 0.311029 BFGS: 97 17:42:43 -107.940611 0.272030 BFGS: 98 17:42:44 -107.976588 0.311457 BFGS: 99 17:42:44 -108.013108 0.444542 BFGS: 100 17:42:44 -108.047919 0.553623 BFGS: 101 17:42:45 -108.083396 0.598080 BFGS: 102 17:42:45 -108.110954 0.526238 BFGS: 103 17:42:46 -108.136238 0.398448 BFGS: 104 17:42:46 -108.154885 0.274810 BFGS: 105 17:42:46 -108.167628 0.239282 BFGS: 106 17:42:47 -108.181376 0.239954 BFGS: 107 17:42:47 -108.197867 0.225988 BFGS: 108 17:42:47 -108.211118 0.205489 BFGS: 109 17:42:48 -108.222470 0.204075 BFGS: 110 17:42:48 -108.232762 0.221769 BFGS: 111 17:42:49 -108.242690 0.227551 BFGS: 112 17:42:49 -108.252810 0.224638 BFGS: 113 17:42:49 -108.263444 0.217117 BFGS: 114 17:42:50 -108.274737 0.209618 BFGS: 115 17:42:50 -108.286657 0.207509 BFGS: 116 17:42:51 -108.297741 0.232675 BFGS: 117 17:42:51 -108.307152 0.316404 BFGS: 118 17:42:51 -108.318372 0.287641 BFGS: 119 17:42:52 -108.331668 0.218314 BFGS: 120 17:42:52 -108.332106 0.218408 BFGS: 121 17:42:53 -108.345146 0.111309 BFGS: 122 17:42:53 -108.348293 0.051051 BFGS: 123 17:42:53 -108.349592 0.030548 BFGS: 124 17:42:53 -108.349997 0.037549 BFGS: 125 17:42:54 -108.350141 0.042361 BFGS: 126 17:42:54 -108.350252 0.042245 BFGS: 127 17:42:54 -108.350407 0.039085 BFGS: 128 17:42:55 -108.350537 0.033682 BFGS: 129 17:42:55 -108.350607 0.028621 BFGS: 130 17:42:55 -108.350649 0.025459 BFGS: 131 17:42:56 -108.350710 0.022328 BFGS: 132 17:42:56 -108.350810 0.019312 BFGS: 133 17:42:56 -108.350926 0.018365 BFGS: 134 17:42:57 -108.350997 0.016384 BFGS: 135 17:42:57 -108.351020 0.016116 BFGS: 136 17:42:57 -108.351030 0.016105 BFGS: 137 17:42:58 -108.351042 0.016583 BFGS: 138 17:42:58 -108.351056 0.016948 BFGS: 139 17:42:58 -108.351071 0.016577 BFGS: 140 17:42:59 -108.351088 0.015735 BFGS: 141 17:42:59 -108.351115 0.015160 BFGS: 142 17:42:59 -108.351158 0.016549 BFGS: 143 17:43:00 -108.351211 0.016889 BFGS: 144 17:43:00 -108.351255 0.015872 BFGS: 145 17:43:00 -108.351285 0.015539 BFGS: 146 17:43:01 -108.351322 0.016611 BFGS: 147 17:43:01 -108.351393 0.018224 BFGS: 148 17:43:01 -108.351525 0.020397 BFGS: 149 17:43:02 -108.351688 0.018841 BFGS: 150 17:43:02 -108.351799 0.014763 BFGS: 151 17:43:02 -108.351830 0.013109 BFGS: 152 17:43:02 -108.351838 0.011792 BFGS: 153 17:43:03 -108.351847 0.010714 BFGS: 154 17:43:03 -108.351861 0.011434 BFGS: 155 17:43:03 -108.351874 0.012515 BFGS: 156 17:43:04 -108.351879 0.013286 BFGS: 157 17:43:04 -108.351881 0.013493 BFGS: 158 17:43:04 -108.351881 0.013527 BFGS: 159 17:43:04 -108.351881 0.013578 BFGS: 160 17:43:05 -108.351881 0.013584 BFGS: 161 17:43:05 -108.351882 0.013674 BFGS: 162 17:43:05 -108.351883 0.013764 BFGS: 163 17:43:06 -108.351885 0.013907 BFGS: 164 17:43:06 -108.351892 0.014040 BFGS: 165 17:43:06 -108.351910 0.014036 BFGS: 166 17:43:06 -108.351950 0.013466 BFGS: 167 17:43:07 -108.352035 0.013678 BFGS: 168 17:43:07 -108.352155 0.012051 BFGS: 169 17:43:07 -108.352247 0.006155 BFGS: 170 17:43:08 -108.352275 0.001256 BFGS: 171 17:43:08 -108.352278 0.000176 BFGS: 172 17:43:08 -108.352278 0.000025 BFGS: 173 17:43:08 -108.352278 0.000002 BFGS: 174 17:43:09 -108.352278 0.000000 BFGS: 175 17:43:09 -108.352278 0.000000 BFGS: 176 17:43:09 -108.352278 0.000000 BFGS: 177 17:43:10 -108.352278 0.000000 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