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 16:43:16 -80.129704 8.230061 BFGS: 1 16:43:17 -82.867075 7.746673 BFGS: 2 16:43:18 -84.505408 7.542584 BFGS: 3 16:43:19 -85.983561 7.356722 BFGS: 4 16:43:20 -87.449433 7.111329 BFGS: 5 16:43:20 -88.899175 6.862819 BFGS: 6 16:43:20 -90.316334 6.592818 BFGS: 7 16:43:20 -91.615125 6.296417 BFGS: 8 16:43:21 -92.772277 5.960124 BFGS: 9 16:43:21 -93.791603 5.659344 BFGS: 10 16:43:21 -94.681919 5.342452 BFGS: 11 16:43:21 -95.540500 5.016496 BFGS: 12 16:43:21 -96.374170 4.693655 BFGS: 13 16:43:21 -97.175275 4.378838 BFGS: 14 16:43:21 -97.928430 4.078492 BFGS: 15 16:43:21 -98.614678 3.800336 BFGS: 16 16:43:22 -99.218912 3.535389 BFGS: 17 16:43:22 -99.737245 3.273833 BFGS: 18 16:43:22 -100.174840 3.045876 BFGS: 19 16:43:23 -100.541281 2.830977 BFGS: 20 16:43:24 -100.851304 2.626399 BFGS: 21 16:43:24 -101.116166 2.430320 BFGS: 22 16:43:24 -101.344658 2.241833 BFGS: 23 16:43:24 -101.543641 2.060868 BFGS: 24 16:43:25 -101.718501 1.887505 BFGS: 25 16:43:25 -101.875423 1.721634 BFGS: 26 16:43:25 -102.019972 1.619505 BFGS: 27 16:43:26 -102.157302 1.560839 BFGS: 28 16:43:26 -102.288585 1.512380 BFGS: 29 16:43:27 -102.414528 1.475030 BFGS: 30 16:43:27 -102.535725 1.436703 BFGS: 31 16:43:28 -102.652539 1.406910 BFGS: 32 16:43:28 -102.765003 1.382287 BFGS: 33 16:43:28 -102.873811 1.362344 BFGS: 34 16:43:29 -102.979622 1.346543 BFGS: 35 16:43:29 -103.083116 1.334580 BFGS: 36 16:43:29 -103.184908 1.325767 BFGS: 37 16:43:30 -103.285614 1.320780 BFGS: 38 16:43:30 -103.385748 1.319107 BFGS: 39 16:43:31 -103.485704 1.319189 BFGS: 40 16:43:31 -103.585808 1.320330 BFGS: 41 16:43:31 -103.686223 1.321732 BFGS: 42 16:43:32 -103.787007 1.322907 BFGS: 43 16:43:32 -103.888133 1.323259 BFGS: 44 16:43:32 -103.989532 1.322437 BFGS: 45 16:43:32 -104.091102 1.320074 BFGS: 46 16:43:33 -104.192713 1.315852 BFGS: 47 16:43:33 -104.294238 1.310222 BFGS: 48 16:43:33 -104.395420 1.302647 BFGS: 49 16:43:33 -104.495957 1.290667 BFGS: 50 16:43:33 -104.595841 1.276170 BFGS: 51 16:43:33 -104.694738 1.258145 BFGS: 52 16:43:33 -104.792427 1.236654 BFGS: 53 16:43:33 -104.888682 1.211795 BFGS: 54 16:43:33 -104.983276 1.183555 BFGS: 55 16:43:33 -105.075986 1.152038 BFGS: 56 16:43:34 -105.166598 1.117375 BFGS: 57 16:43:34 -105.254929 1.080354 BFGS: 58 16:43:34 -105.341010 1.044275 BFGS: 59 16:43:34 -105.424872 1.005723 BFGS: 60 16:43:34 -105.506524 0.965147 BFGS: 61 16:43:34 -105.586019 0.922917 BFGS: 62 16:43:34 -105.663445 0.879260 BFGS: 63 16:43:34 -105.738924 0.834424 BFGS: 64 16:43:34 -105.812613 0.822879 BFGS: 65 16:43:35 -105.884685 0.813872 BFGS: 66 16:43:35 -105.955316 0.805127 BFGS: 67 16:43:35 -106.024681 0.797010 BFGS: 68 16:43:35 -106.092933 0.789894 BFGS: 69 16:43:36 -106.160197 0.783992 BFGS: 70 16:43:36 -106.226543 0.779447 BFGS: 71 16:43:36 -106.291988 0.776422 BFGS: 72 16:43:36 -106.356492 0.774815 BFGS: 73 16:43:36 -106.419950 0.774423 BFGS: 74 16:43:37 -106.482213 0.774935 BFGS: 75 16:43:37 -106.543100 0.775783 BFGS: 76 16:43:37 -106.602437 0.776210 BFGS: 77 16:43:37 -106.660118 0.775226 BFGS: 78 16:43:37 -106.715119 0.771609 BFGS: 79 16:43:37 -106.770124 0.763168 BFGS: 80 16:43:37 -106.827052 0.747112 BFGS: 81 16:43:38 -106.886570 0.718666 BFGS: 82 16:43:38 -106.951692 0.669207 BFGS: 83 16:43:38 -107.032459 0.604663 BFGS: 84 16:43:38 -107.124318 0.610095 BFGS: 85 16:43:38 -107.212975 0.585785 BFGS: 86 16:43:38 -107.304673 0.549568 BFGS: 87 16:43:38 -107.386113 0.513476 BFGS: 88 16:43:38 -107.457953 0.479972 BFGS: 89 16:43:39 -107.523991 0.448874 BFGS: 90 16:43:39 -107.585988 0.420145 BFGS: 91 16:43:39 -107.644874 0.418018 BFGS: 92 16:43:40 -107.700966 0.413703 BFGS: 93 16:43:40 -107.754699 0.406312 BFGS: 94 16:43:40 -107.805819 0.379387 BFGS: 95 16:43:40 -107.854395 0.347142 BFGS: 96 16:43:40 -107.900412 0.311029 BFGS: 97 16:43:40 -107.940611 0.272030 BFGS: 98 16:43:40 -107.976588 0.311457 BFGS: 99 16:43:40 -108.013108 0.444542 BFGS: 100 16:43:40 -108.047919 0.553623 BFGS: 101 16:43:40 -108.083396 0.598080 BFGS: 102 16:43:40 -108.110954 0.526238 BFGS: 103 16:43:41 -108.136238 0.398448 BFGS: 104 16:43:41 -108.154885 0.274810 BFGS: 105 16:43:41 -108.167628 0.239282 BFGS: 106 16:43:41 -108.181376 0.239954 BFGS: 107 16:43:41 -108.197867 0.225988 BFGS: 108 16:43:41 -108.211118 0.205489 BFGS: 109 16:43:41 -108.222470 0.204075 BFGS: 110 16:43:42 -108.232762 0.221769 BFGS: 111 16:43:42 -108.242690 0.227551 BFGS: 112 16:43:42 -108.252810 0.224638 BFGS: 113 16:43:42 -108.263444 0.217117 BFGS: 114 16:43:42 -108.274737 0.209618 BFGS: 115 16:43:42 -108.286657 0.207509 BFGS: 116 16:43:42 -108.297741 0.232675 BFGS: 117 16:43:42 -108.307152 0.316404 BFGS: 118 16:43:43 -108.318372 0.287641 BFGS: 119 16:43:43 -108.331668 0.218314 BFGS: 120 16:43:43 -108.332106 0.218408 BFGS: 121 16:43:43 -108.345146 0.111309 BFGS: 122 16:43:43 -108.348293 0.051051 BFGS: 123 16:43:43 -108.349592 0.030548 BFGS: 124 16:43:43 -108.349997 0.037549 BFGS: 125 16:43:43 -108.350141 0.042361 BFGS: 126 16:43:44 -108.350252 0.042245 BFGS: 127 16:43:44 -108.350407 0.039085 BFGS: 128 16:43:44 -108.350537 0.033682 BFGS: 129 16:43:44 -108.350607 0.028621 BFGS: 130 16:43:44 -108.350649 0.025459 BFGS: 131 16:43:44 -108.350710 0.022328 BFGS: 132 16:43:44 -108.350810 0.019312 BFGS: 133 16:43:44 -108.350926 0.018365 BFGS: 134 16:43:45 -108.350997 0.016384 BFGS: 135 16:43:45 -108.351020 0.016116 BFGS: 136 16:43:45 -108.351030 0.016105 BFGS: 137 16:43:45 -108.351042 0.016583 BFGS: 138 16:43:45 -108.351056 0.016948 BFGS: 139 16:43:45 -108.351071 0.016577 BFGS: 140 16:43:45 -108.351088 0.015735 BFGS: 141 16:43:45 -108.351115 0.015160 BFGS: 142 16:43:46 -108.351158 0.016549 BFGS: 143 16:43:46 -108.351211 0.016889 BFGS: 144 16:43:46 -108.351255 0.015872 BFGS: 145 16:43:46 -108.351285 0.015539 BFGS: 146 16:43:46 -108.351322 0.016611 BFGS: 147 16:43:46 -108.351393 0.018224 BFGS: 148 16:43:46 -108.351525 0.020397 BFGS: 149 16:43:46 -108.351688 0.018841 BFGS: 150 16:43:46 -108.351799 0.014763 BFGS: 151 16:43:47 -108.351830 0.013109 BFGS: 152 16:43:47 -108.351838 0.011792 BFGS: 153 16:43:47 -108.351847 0.010714 BFGS: 154 16:43:47 -108.351861 0.011434 BFGS: 155 16:43:47 -108.351874 0.012515 BFGS: 156 16:43:47 -108.351879 0.013286 BFGS: 157 16:43:47 -108.351881 0.013493 BFGS: 158 16:43:47 -108.351881 0.013527 BFGS: 159 16:43:48 -108.351881 0.013578 BFGS: 160 16:43:48 -108.351881 0.013584 BFGS: 161 16:43:48 -108.351882 0.013674 BFGS: 162 16:43:48 -108.351883 0.013764 BFGS: 163 16:43:48 -108.351885 0.013907 BFGS: 164 16:43:48 -108.351892 0.014040 BFGS: 165 16:43:48 -108.351910 0.014036 BFGS: 166 16:43:48 -108.351950 0.013466 BFGS: 167 16:43:49 -108.352035 0.013678 BFGS: 168 16:43:49 -108.352155 0.012051 BFGS: 169 16:43:49 -108.352247 0.006155 BFGS: 170 16:43:49 -108.352275 0.001256 BFGS: 171 16:43:49 -108.352278 0.000176 BFGS: 172 16:43:49 -108.352278 0.000025 BFGS: 173 16:43:49 -108.352278 0.000002 BFGS: 174 16:43:49 -108.352278 0.000000 BFGS: 175 16:43:49 -108.352278 0.000000 BFGS: 176 16:43:49 -108.352278 0.000000 BFGS: 177 16:43:49 -108.352278 0.000000 Minimization converged after 177 steps. Maximum force component: 3.5726777907613143e-09 eV/Angstrom Maximum stress component: 1.63592448100656e-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 = [[0.00000000e+00 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] [5.38743755e-36 7.70202894e-01 7.50000000e-01] [5.00000000e-01 7.29797106e-01 2.50000000e-01] [5.00000000e-01 2.70202894e-01 7.50000000e-01] [4.20110593e-36 4.05640941e-01 9.98104701e-01] [7.42059517e-36 5.94359059e-01 4.98104701e-01] [0.00000000e+00 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([[10.564954808632033, 1.4298389935159255e-36, 0.0], [1.3987075731586676e-36, 13.76881237392562, 0.0], [0.0, 0.0, 4.715276793618098]]) forces = [[-8.57594604e-47 -8.44212145e-10 -3.90038555e-24] [ 8.57594604e-47 8.44212145e-10 3.90038555e-24] [-8.57594604e-47 -8.44212145e-10 0.00000000e+00] [ 8.57594604e-47 8.44212145e-10 0.00000000e+00] [-1.72890973e-46 -1.70193071e-09 0.00000000e+00] [ 1.72890973e-46 1.70193071e-09 0.00000000e+00] [-1.72890973e-46 -1.70193071e-09 0.00000000e+00] [ 1.72890973e-46 1.70193071e-09 0.00000000e+00] [-5.42571507e-47 -5.34104871e-10 -2.45046905e-09] [ 5.42571507e-47 5.34104871e-10 -2.45046905e-09] [-5.42571507e-47 -5.34104871e-10 2.45046905e-09] [ 5.42571507e-47 5.34104871e-10 2.45046905e-09] [-5.42571507e-47 -5.34104871e-10 -2.45046905e-09] [ 5.42571507e-47 5.34104871e-10 -2.45046905e-09] [-5.42571507e-47 -5.34104871e-10 2.45046905e-09] [ 5.42571507e-47 5.34104871e-10 2.45046905e-09] [-8.50458398e-10 -7.89684151e-11 3.90038555e-24] [ 8.50458398e-10 7.89684151e-11 -3.90038555e-24] [ 8.50458398e-10 -7.89684151e-11 7.80077109e-24] [-8.50458398e-10 7.89684151e-11 -7.80077109e-24] [-8.50458398e-10 -7.89684151e-11 7.80077109e-24] [ 8.50458398e-10 7.89684151e-11 -7.80077109e-24] [ 8.50458398e-10 -7.89684151e-11 3.90038555e-24] [-8.50458398e-10 7.89684151e-11 -3.90038555e-24] [ 3.38632972e-09 -1.20166119e-09 0.00000000e+00] [-3.38632972e-09 1.20166119e-09 0.00000000e+00] [-3.38632972e-09 -1.20166119e-09 1.95019277e-24] [ 3.38632972e-09 1.20166119e-09 -1.95019277e-24] [ 3.38632972e-09 -1.20166119e-09 1.95019277e-24] [-3.38632972e-09 1.20166119e-09 -1.95019277e-24] [-3.38632972e-09 -1.20166119e-09 1.95019277e-24] [ 3.38632972e-09 1.20166119e-09 -1.95019277e-24] [ 6.56579874e-10 3.57267779e-09 1.95019277e-24] [-6.56579874e-10 -3.57267779e-09 -1.95019277e-24] [-6.56579874e-10 3.57267779e-09 1.95019277e-24] [ 6.56579874e-10 -3.57267779e-09 -1.95019277e-24] [ 6.56579874e-10 3.57267779e-09 -1.95019277e-24] [-6.56579874e-10 -3.57267779e-09 1.95019277e-24] [-6.56579874e-10 3.57267779e-09 1.95019277e-24] [ 6.56579874e-10 -3.57267779e-09 -1.95019277e-24]] stress = [-5.09033961e-12 4.84257662e-11 -1.63592448e-10 0.00000000e+00 0.00000000e+00 8.87245269e-48] energy per atom = -2.7088069552998495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0