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: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== 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 16:43:34 -25.004632 2.809747 BFGS: 1 16:43:34 -25.518481 2.820912 BFGS: 2 16:43:34 -26.148966 2.821451 BFGS: 3 16:43:35 -26.767212 2.809446 BFGS: 4 16:43:35 -27.371005 2.787350 BFGS: 5 16:43:35 -27.958949 2.760968 BFGS: 6 16:43:35 -28.530533 2.766323 BFGS: 7 16:43:35 -29.085905 2.767309 BFGS: 8 16:43:35 -29.625534 2.763530 BFGS: 9 16:43:35 -30.149891 2.754651 BFGS: 10 16:43:35 -30.658275 2.740486 BFGS: 11 16:43:35 -31.150920 2.721009 BFGS: 12 16:43:35 -31.628607 2.696343 BFGS: 13 16:43:35 -32.092045 2.666774 BFGS: 14 16:43:35 -32.541995 2.632733 BFGS: 15 16:43:35 -32.977955 2.594881 BFGS: 16 16:43:35 -33.400398 2.553910 BFGS: 17 16:43:35 -33.810292 2.510478 BFGS: 18 16:43:35 -34.208740 2.465189 BFGS: 19 16:43:35 -34.596876 2.418561 BFGS: 20 16:43:35 -34.975781 2.371019 BFGS: 21 16:43:35 -35.346425 2.322901 BFGS: 22 16:43:35 -35.709647 2.274468 BFGS: 23 16:43:35 -36.066144 2.232879 BFGS: 24 16:43:35 -36.416484 2.221977 BFGS: 25 16:43:35 -36.761124 2.211798 BFGS: 26 16:43:36 -37.100424 2.202120 BFGS: 27 16:43:36 -37.434673 2.192740 BFGS: 28 16:43:36 -37.764104 2.183480 BFGS: 29 16:43:36 -38.088910 2.192348 BFGS: 30 16:43:36 -38.409255 2.207477 BFGS: 31 16:43:36 -38.725289 2.218555 BFGS: 32 16:43:36 -39.037149 2.225982 BFGS: 33 16:43:36 -39.344970 2.230127 BFGS: 34 16:43:36 -39.648888 2.231323 BFGS: 35 16:43:36 -39.949038 2.229874 BFGS: 36 16:43:36 -40.245562 2.226056 BFGS: 37 16:43:36 -40.538604 2.220116 BFGS: 38 16:43:36 -40.828311 2.212277 BFGS: 39 16:43:36 -41.114830 2.202739 BFGS: 40 16:43:36 -41.398310 2.191678 BFGS: 41 16:43:36 -41.678899 2.179251 BFGS: 42 16:43:36 -41.956739 2.165597 BFGS: 43 16:43:36 -42.231966 2.150837 BFGS: 44 16:43:36 -42.504710 2.135076 BFGS: 45 16:43:36 -42.775088 2.118403 BFGS: 46 16:43:36 -43.043208 2.100894 BFGS: 47 16:43:36 -43.309163 2.082613 BFGS: 48 16:43:36 -43.573031 2.063613 BFGS: 49 16:43:36 -43.834874 2.043940 BFGS: 50 16:43:36 -44.094738 2.023633 BFGS: 51 16:43:37 -44.352652 2.002731 BFGS: 52 16:43:37 -44.608633 1.981276 BFGS: 53 16:43:37 -44.862681 1.959318 BFGS: 54 16:43:37 -45.114790 1.936920 BFGS: 55 16:43:37 -45.364948 1.914163 BFGS: 56 16:43:37 -45.613142 1.891148 BFGS: 57 16:43:37 -45.859367 1.867997 BFGS: 58 16:43:37 -46.103629 1.844856 BFGS: 59 16:43:37 -46.345957 1.821890 BFGS: 60 16:43:37 -46.586401 1.799276 BFGS: 61 16:43:38 -46.825047 1.777201 BFGS: 62 16:43:38 -47.062015 1.755851 BFGS: 63 16:43:38 -47.297463 1.735399 BFGS: 64 16:43:38 -47.531591 1.715989 BFGS: 65 16:43:38 -47.764634 1.697720 BFGS: 66 16:43:38 -47.996855 1.680623 BFGS: 67 16:43:38 -48.228535 1.664634 BFGS: 68 16:43:38 -48.459950 1.649565 BFGS: 69 16:43:38 -48.691350 1.635073 BFGS: 70 16:43:38 -48.922918 1.620628 BFGS: 71 16:43:38 -49.154742 1.605497 BFGS: 72 16:43:38 -49.386771 1.588723 BFGS: 73 16:43:38 -49.618775 1.569127 BFGS: 74 16:43:38 -49.850310 1.545325 BFGS: 75 16:43:38 -50.080676 1.515755 BFGS: 76 16:43:38 -50.308895 1.478711 BFGS: 77 16:43:38 -50.533682 1.432390 BFGS: 78 16:43:38 -50.753440 1.374929 BFGS: 79 16:43:38 -50.966264 1.304430 BFGS: 80 16:43:38 -51.169950 1.218958 BFGS: 81 16:43:38 -51.358547 1.118580 BFGS: 82 16:43:38 -51.529365 1.002844 BFGS: 83 16:43:38 -51.680386 0.871374 BFGS: 84 16:43:38 -51.809888 0.724023 BFGS: 85 16:43:38 -51.916619 0.560859 BFGS: 86 16:43:39 -52.000085 0.479215 BFGS: 87 16:43:39 -52.061152 0.426705 BFGS: 88 16:43:39 -52.103658 0.389942 BFGS: 89 16:43:39 -52.135900 0.441007 BFGS: 90 16:43:39 -52.174904 0.442015 BFGS: 91 16:43:39 -52.224634 0.455009 BFGS: 92 16:43:39 -52.256287 0.463388 BFGS: 93 16:43:39 -52.282416 0.437295 BFGS: 94 16:43:39 -52.308239 0.464760 BFGS: 95 16:43:39 -52.336711 0.475481 BFGS: 96 16:43:39 -52.368780 0.468775 BFGS: 97 16:43:39 -52.398664 0.448591 BFGS: 98 16:43:39 -52.424575 0.421737 BFGS: 99 16:43:39 -52.447545 0.391316 BFGS: 100 16:43:39 -52.467988 0.359125 BFGS: 101 16:43:39 -52.486177 0.326248 BFGS: 102 16:43:39 -52.502382 0.293321 BFGS: 103 16:43:39 -52.516905 0.260663 BFGS: 104 16:43:39 -52.530074 0.228369 BFGS: 105 16:43:39 -52.542230 0.212113 BFGS: 106 16:43:39 -52.553713 0.204083 BFGS: 107 16:43:39 -52.564853 0.195361 BFGS: 108 16:43:39 -52.575969 0.198495 BFGS: 109 16:43:39 -52.587388 0.210033 BFGS: 110 16:43:39 -52.599460 0.219096 BFGS: 111 16:43:39 -52.612606 0.225695 BFGS: 112 16:43:39 -52.627366 0.229648 BFGS: 113 16:43:39 -52.644490 0.230477 BFGS: 114 16:43:39 -52.665093 0.227383 BFGS: 115 16:43:39 -52.691011 0.220106 BFGS: 116 16:43:39 -52.716368 0.212997 BFGS: 117 16:43:39 -52.741636 0.213666 BFGS: 118 16:43:39 -52.763505 0.217998 BFGS: 119 16:43:39 -52.785450 0.210474 BFGS: 120 16:43:39 -52.802238 0.203423 BFGS: 121 16:43:39 -52.821077 0.243821 BFGS: 122 16:43:39 -52.840794 0.243915 BFGS: 123 16:43:39 -52.858163 0.205077 BFGS: 124 16:43:39 -52.868456 0.156995 BFGS: 125 16:43:39 -52.874121 0.158440 BFGS: 126 16:43:39 -52.879183 0.136116 BFGS: 127 16:43:39 -52.884501 0.147400 BFGS: 128 16:43:39 -52.891074 0.176369 BFGS: 129 16:43:39 -52.899170 0.202928 BFGS: 130 16:43:39 -52.909887 0.210313 BFGS: 131 16:43:39 -52.919488 0.188838 BFGS: 132 16:43:39 -52.928485 0.152998 BFGS: 133 16:43:39 -52.936999 0.118417 BFGS: 134 16:43:39 -52.945104 0.123116 BFGS: 135 16:43:39 -52.952942 0.145372 BFGS: 136 16:43:39 -52.960652 0.154896 BFGS: 137 16:43:39 -52.968147 0.146732 BFGS: 138 16:43:39 -52.974229 0.111747 BFGS: 139 16:43:39 -52.977286 0.076168 BFGS: 140 16:43:39 -52.979606 0.068528 BFGS: 141 16:43:40 -52.980805 0.051837 BFGS: 142 16:43:40 -52.982153 0.048348 BFGS: 143 16:43:40 -52.983091 0.034184 BFGS: 144 16:43:40 -52.983587 0.033679 BFGS: 145 16:43:40 -52.983843 0.037305 BFGS: 146 16:43:40 -52.984114 0.035569 BFGS: 147 16:43:40 -52.984468 0.033720 BFGS: 148 16:43:40 -52.984882 0.044377 BFGS: 149 16:43:40 -52.985423 0.051258 BFGS: 150 16:43:40 -52.986272 0.053216 BFGS: 151 16:43:40 -52.987559 0.047721 BFGS: 152 16:43:40 -52.988909 0.035012 BFGS: 153 16:43:40 -52.989666 0.022373 BFGS: 154 16:43:40 -52.989903 0.016583 BFGS: 155 16:43:40 -52.989991 0.015303 BFGS: 156 16:43:40 -52.990068 0.014383 BFGS: 157 16:43:40 -52.990121 0.011570 BFGS: 158 16:43:40 -52.990146 0.009216 BFGS: 159 16:43:40 -52.990165 0.009354 BFGS: 160 16:43:40 -52.990204 0.010635 BFGS: 161 16:43:40 -52.990281 0.011413 BFGS: 162 16:43:40 -52.990401 0.009775 BFGS: 163 16:43:40 -52.990507 0.005096 BFGS: 164 16:43:40 -52.990545 0.001419 BFGS: 165 16:43:40 -52.990550 0.000253 BFGS: 166 16:43:40 -52.990550 0.000022 BFGS: 167 16:43:40 -52.990550 0.000008 BFGS: 168 16:43:40 -52.990550 0.000003 BFGS: 169 16:43:40 -52.990550 0.000000 BFGS: 170 16:43:40 -52.990550 0.000000 BFGS: 171 16:43:40 -52.990550 0.000000 Minimization converged after 171 steps. Maximum force component: 5.83125824883679e-09 eV/Angstrom Maximum stress component: 2.94922798110555e-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 9.98197810e-01 2.50000000e-01] [0.00000000e+00 1.80218979e-03 7.50000000e-01] [5.00000000e-01 4.98197810e-01 2.50000000e-01] [5.00000000e-01 5.01802190e-01 7.50000000e-01] [1.26977411e-35 2.18690180e-01 2.50000000e-01] [0.00000000e+00 7.81309820e-01 7.50000000e-01] [5.00000000e-01 7.18690180e-01 2.50000000e-01] [5.00000000e-01 2.81309820e-01 7.50000000e-01] [2.77020626e-36 3.95688732e-01 9.81802340e-01] [1.89027298e-36 6.04311268e-01 4.81802340e-01] [1.05860498e-37 3.95688732e-01 5.18197660e-01] [0.00000000e+00 6.04311268e-01 1.81976603e-02] [5.00000000e-01 8.95688732e-01 9.81802340e-01] [5.00000000e-01 1.04311268e-01 4.81802340e-01] [5.00000000e-01 8.95688732e-01 5.18197660e-01] [5.00000000e-01 1.04311268e-01 1.81976603e-02] [2.84169271e-01 9.48635837e-01 2.50000000e-01] [7.15830729e-01 5.13641625e-02 7.50000000e-01] [7.15830729e-01 9.48635837e-01 2.50000000e-01] [2.84169271e-01 5.13641625e-02 7.50000000e-01] [7.84169271e-01 4.48635837e-01 2.50000000e-01] [2.15830729e-01 5.51364163e-01 7.50000000e-01] [2.15830729e-01 4.48635837e-01 2.50000000e-01] [7.84169271e-01 5.51364163e-01 7.50000000e-01] [6.26295144e-01 2.96975070e-01 2.50000000e-01] [3.73704856e-01 7.03024930e-01 7.50000000e-01] [3.73704856e-01 2.96975070e-01 2.50000000e-01] [6.26295144e-01 7.03024930e-01 7.50000000e-01] [1.26295144e-01 7.96975070e-01 2.50000000e-01] [8.73704856e-01 2.03024930e-01 7.50000000e-01] [8.73704856e-01 7.96975070e-01 2.50000000e-01] [1.26295144e-01 2.03024930e-01 7.50000000e-01] [7.70842522e-01 1.39026403e-01 2.50000000e-01] [2.29157478e-01 8.60973597e-01 7.50000000e-01] [2.29157478e-01 1.39026403e-01 2.50000000e-01] [7.70842522e-01 8.60973597e-01 7.50000000e-01] [2.70842522e-01 6.39026403e-01 2.50000000e-01] [7.29157478e-01 3.60973597e-01 7.50000000e-01] [7.29157478e-01 6.39026403e-01 2.50000000e-01] [2.70842522e-01 3.60973597e-01 7.50000000e-01]] cellpar = Cell([[9.353245624215017, 1.2821027987239451e-36, 0.0], [-1.0884319307593388e-35, 12.071529387355119, 0.0], [0.0, 0.0, 4.807737538284452]]) forces = [[-7.74209852e-46 8.58657002e-10 0.00000000e+00] [ 7.74209852e-46 -8.58657002e-10 0.00000000e+00] [-7.74209852e-46 8.58657002e-10 0.00000000e+00] [ 7.74209852e-46 -8.58657002e-10 0.00000000e+00] [-5.01532359e-45 5.56237138e-09 0.00000000e+00] [ 5.01532359e-45 -5.56237138e-09 0.00000000e+00] [-5.01532359e-45 5.56237138e-09 0.00000000e+00] [ 5.01532359e-45 -5.56237138e-09 0.00000000e+00] [ 8.72570478e-46 -9.67746340e-10 2.02037617e-09] [-8.72570478e-46 9.67746340e-10 2.02037617e-09] [ 8.72570478e-46 -9.67746340e-10 -2.02037617e-09] [-8.72570478e-46 9.67746340e-10 -2.02037617e-09] [ 8.72570478e-46 -9.67746340e-10 2.02037617e-09] [-8.72570478e-46 9.67746340e-10 2.02037617e-09] [ 8.72570478e-46 -9.67746340e-10 -2.02037617e-09] [-8.72570478e-46 9.67746340e-10 -2.02037617e-09] [ 1.76996300e-09 2.69012039e-09 -2.37039762e-31] [-1.76996300e-09 -2.69012039e-09 4.74079523e-31] [-1.76996300e-09 2.69012039e-09 -4.74079523e-31] [ 1.76996300e-09 -2.69012039e-09 0.00000000e+00] [ 1.76996300e-09 2.69012039e-09 2.37039762e-31] [-1.76996300e-09 -2.69012039e-09 7.11119285e-31] [-1.76996300e-09 2.69012039e-09 -9.48159047e-31] [ 1.76996300e-09 -2.69012039e-09 0.00000000e+00] [-3.87498427e-09 -2.48242386e-09 4.74079523e-31] [ 3.87498427e-09 2.48242386e-09 -4.74079523e-31] [ 3.87498427e-09 -2.48242386e-09 -7.11119285e-31] [-3.87498427e-09 2.48242386e-09 7.11119285e-31] [-3.87498427e-09 -2.48242386e-09 9.48159047e-31] [ 3.87498427e-09 2.48242386e-09 -9.48159047e-31] [ 3.87498427e-09 -2.48242386e-09 -2.37039762e-31] [-3.87498427e-09 2.48242386e-09 2.37039762e-31] [-5.83125825e-09 -4.59725487e-09 0.00000000e+00] [ 5.83125825e-09 4.59725487e-09 0.00000000e+00] [ 5.83125825e-09 -4.59725487e-09 -2.37039762e-31] [-5.83125825e-09 4.59725487e-09 2.37039762e-31] [-5.83125825e-09 -4.59725487e-09 -2.37039762e-31] [ 5.83125825e-09 4.59725487e-09 2.37039762e-31] [ 5.83125825e-09 -4.59725487e-09 0.00000000e+00] [-5.83125825e-09 4.59725487e-09 0.00000000e+00]] stress = [ 2.94922798e-10 1.98922361e-10 6.20141801e-11 0.00000000e+00 0.00000000e+00 -3.28422843e-47] energy per atom = -1.3247637493167346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0