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_BereSerra_2006_GaN__SM_518345582208_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 15:44:47 -25.004632 2.809747 BFGS: 1 15:44:47 -25.518481 2.820912 BFGS: 2 15:44:48 -26.148966 2.821450 BFGS: 3 15:44:48 -26.767212 2.809447 BFGS: 4 15:44:48 -27.371006 2.787350 BFGS: 5 15:44:48 -27.958950 2.760968 BFGS: 6 15:44:48 -28.530533 2.766322 BFGS: 7 15:44:48 -29.085906 2.767310 BFGS: 8 15:44:48 -29.625535 2.763530 BFGS: 9 15:44:48 -30.149893 2.754651 BFGS: 10 15:44:48 -30.658277 2.740487 BFGS: 11 15:44:49 -31.150923 2.721009 BFGS: 12 15:44:49 -31.628609 2.696342 BFGS: 13 15:44:49 -32.092047 2.666774 BFGS: 14 15:44:49 -32.541999 2.632732 BFGS: 15 15:44:49 -32.977959 2.594881 BFGS: 16 15:44:49 -33.400401 2.553910 BFGS: 17 15:44:49 -33.810295 2.510478 BFGS: 18 15:44:49 -34.208744 2.465189 BFGS: 19 15:44:49 -34.596880 2.418560 BFGS: 20 15:44:49 -34.975784 2.371019 BFGS: 21 15:44:49 -35.346429 2.322901 BFGS: 22 15:44:50 -35.709650 2.274467 BFGS: 23 15:44:50 -36.066147 2.232880 BFGS: 24 15:44:50 -36.416487 2.221977 BFGS: 25 15:44:50 -36.761127 2.211799 BFGS: 26 15:44:50 -37.100427 2.202120 BFGS: 27 15:44:50 -37.434676 2.192740 BFGS: 28 15:44:50 -37.764107 2.183480 BFGS: 29 15:44:50 -38.088912 2.192346 BFGS: 30 15:44:50 -38.409258 2.207475 BFGS: 31 15:44:50 -38.725291 2.218552 BFGS: 32 15:44:50 -39.037151 2.225979 BFGS: 33 15:44:51 -39.344972 2.230124 BFGS: 34 15:44:51 -39.648889 2.231321 BFGS: 35 15:44:51 -39.949040 2.229870 BFGS: 36 15:44:51 -40.245564 2.226054 BFGS: 37 15:44:51 -40.538605 2.220114 BFGS: 38 15:44:51 -40.828311 2.212275 BFGS: 39 15:44:51 -41.114830 2.202738 BFGS: 40 15:44:51 -41.398311 2.191675 BFGS: 41 15:44:51 -41.678900 2.179248 BFGS: 42 15:44:52 -41.956739 2.165594 BFGS: 43 15:44:52 -42.231966 2.150835 BFGS: 44 15:44:52 -42.504709 2.135075 BFGS: 45 15:44:52 -42.775088 2.118400 BFGS: 46 15:44:52 -43.043208 2.100892 BFGS: 47 15:44:52 -43.309162 2.082610 BFGS: 48 15:44:52 -43.573030 2.063611 BFGS: 49 15:44:52 -43.834873 2.043938 BFGS: 50 15:44:52 -44.094736 2.023629 BFGS: 51 15:44:52 -44.352651 2.002728 BFGS: 52 15:44:53 -44.608631 1.981274 BFGS: 53 15:44:53 -44.862680 1.959315 BFGS: 54 15:44:53 -45.114789 1.936918 BFGS: 55 15:44:53 -45.364946 1.914161 BFGS: 56 15:44:53 -45.613140 1.891146 BFGS: 57 15:44:53 -45.859365 1.867995 BFGS: 58 15:44:53 -46.103627 1.844855 BFGS: 59 15:44:53 -46.345955 1.821887 BFGS: 60 15:44:53 -46.586399 1.799273 BFGS: 61 15:44:53 -46.825045 1.777199 BFGS: 62 15:44:53 -47.062013 1.755850 BFGS: 63 15:44:53 -47.297461 1.735397 BFGS: 64 15:44:54 -47.531589 1.715987 BFGS: 65 15:44:54 -47.764632 1.697718 BFGS: 66 15:44:54 -47.996853 1.680620 BFGS: 67 15:44:54 -48.228533 1.664633 BFGS: 68 15:44:54 -48.459949 1.649564 BFGS: 69 15:44:54 -48.691348 1.635070 BFGS: 70 15:44:54 -48.922916 1.620626 BFGS: 71 15:44:54 -49.154741 1.605496 BFGS: 72 15:44:54 -49.386769 1.588723 BFGS: 73 15:44:54 -49.618774 1.569125 BFGS: 74 15:44:54 -49.850308 1.545323 BFGS: 75 15:44:54 -50.080674 1.515752 BFGS: 76 15:44:54 -50.308893 1.478709 BFGS: 77 15:44:54 -50.533680 1.432390 BFGS: 78 15:44:54 -50.753438 1.374929 BFGS: 79 15:44:54 -50.966262 1.304427 BFGS: 80 15:44:54 -51.169948 1.218956 BFGS: 81 15:44:54 -51.358545 1.118580 BFGS: 82 15:44:54 -51.529364 1.002845 BFGS: 83 15:44:55 -51.680385 0.871374 BFGS: 84 15:44:55 -51.809887 0.724023 BFGS: 85 15:44:55 -51.916618 0.560858 BFGS: 86 15:44:55 -52.000084 0.479217 BFGS: 87 15:44:55 -52.061151 0.426706 BFGS: 88 15:44:55 -52.103657 0.389940 BFGS: 89 15:44:55 -52.135898 0.441005 BFGS: 90 15:44:55 -52.174903 0.442015 BFGS: 91 15:44:55 -52.224633 0.455013 BFGS: 92 15:44:55 -52.256287 0.463391 BFGS: 93 15:44:55 -52.282416 0.437298 BFGS: 94 15:44:55 -52.308239 0.464761 BFGS: 95 15:44:55 -52.336711 0.475481 BFGS: 96 15:44:55 -52.368780 0.468774 BFGS: 97 15:44:56 -52.398664 0.448590 BFGS: 98 15:44:56 -52.424576 0.421738 BFGS: 99 15:44:56 -52.447545 0.391317 BFGS: 100 15:44:56 -52.467989 0.359126 BFGS: 101 15:44:56 -52.486178 0.326248 BFGS: 102 15:44:56 -52.502383 0.293322 BFGS: 103 15:44:56 -52.516905 0.260665 BFGS: 104 15:44:56 -52.530074 0.228371 BFGS: 105 15:44:56 -52.542230 0.212118 BFGS: 106 15:44:56 -52.553713 0.204087 BFGS: 107 15:44:56 -52.564853 0.195365 BFGS: 108 15:44:56 -52.575970 0.198492 BFGS: 109 15:44:56 -52.587388 0.210031 BFGS: 110 15:44:56 -52.599461 0.219095 BFGS: 111 15:44:56 -52.612606 0.225697 BFGS: 112 15:44:56 -52.627366 0.229647 BFGS: 113 15:44:56 -52.644491 0.230479 BFGS: 114 15:44:56 -52.665094 0.227387 BFGS: 115 15:44:57 -52.691013 0.220109 BFGS: 116 15:44:57 -52.716369 0.213001 BFGS: 117 15:44:57 -52.741638 0.213668 BFGS: 118 15:44:57 -52.763507 0.218000 BFGS: 119 15:44:57 -52.785453 0.210472 BFGS: 120 15:44:57 -52.802240 0.203420 BFGS: 121 15:44:57 -52.821079 0.243819 BFGS: 122 15:44:57 -52.840796 0.243912 BFGS: 123 15:44:57 -52.858164 0.205073 BFGS: 124 15:44:57 -52.868457 0.156995 BFGS: 125 15:44:58 -52.874122 0.158439 BFGS: 126 15:44:58 -52.879184 0.136118 BFGS: 127 15:44:58 -52.884502 0.147401 BFGS: 128 15:44:58 -52.891075 0.176372 BFGS: 129 15:44:58 -52.899172 0.202927 BFGS: 130 15:44:58 -52.909889 0.210316 BFGS: 131 15:44:58 -52.919489 0.188836 BFGS: 132 15:44:58 -52.928487 0.152995 BFGS: 133 15:44:58 -52.937000 0.118423 BFGS: 134 15:44:58 -52.945106 0.123117 BFGS: 135 15:44:58 -52.952943 0.145375 BFGS: 136 15:44:58 -52.960653 0.154895 BFGS: 137 15:44:58 -52.968148 0.146735 BFGS: 138 15:44:59 -52.974229 0.111736 BFGS: 139 15:44:59 -52.977287 0.076176 BFGS: 140 15:44:59 -52.979606 0.068512 BFGS: 141 15:44:59 -52.980804 0.051857 BFGS: 142 15:44:59 -52.982150 0.048406 BFGS: 143 15:44:59 -52.983089 0.034199 BFGS: 144 15:44:59 -52.983587 0.033735 BFGS: 145 15:44:59 -52.983844 0.037298 BFGS: 146 15:44:59 -52.984114 0.035538 BFGS: 147 15:44:59 -52.984468 0.033687 BFGS: 148 15:44:59 -52.984882 0.044382 BFGS: 149 15:44:59 -52.985424 0.051286 BFGS: 150 15:44:59 -52.986273 0.053251 BFGS: 151 15:44:59 -52.987560 0.047712 BFGS: 152 15:44:59 -52.988910 0.034932 BFGS: 153 15:44:59 -52.989666 0.022308 BFGS: 154 15:45:00 -52.989903 0.016573 BFGS: 155 15:45:00 -52.989991 0.015301 BFGS: 156 15:45:00 -52.990068 0.014371 BFGS: 157 15:45:00 -52.990121 0.011558 BFGS: 158 15:45:00 -52.990146 0.009211 BFGS: 159 15:45:00 -52.990166 0.009346 BFGS: 160 15:45:00 -52.990204 0.010654 BFGS: 161 15:45:00 -52.990281 0.011444 BFGS: 162 15:45:00 -52.990401 0.009807 BFGS: 163 15:45:00 -52.990507 0.005113 BFGS: 164 15:45:00 -52.990545 0.001402 BFGS: 165 15:45:00 -52.990550 0.000251 BFGS: 166 15:45:00 -52.990550 0.000022 BFGS: 167 15:45:00 -52.990550 0.000008 BFGS: 168 15:45:00 -52.990550 0.000003 BFGS: 169 15:45:00 -52.990550 0.000000 BFGS: 170 15:45:00 -52.990550 0.000000 BFGS: 171 15:45:00 -52.990550 0.000000 Minimization converged after 171 steps. Maximum force component: 5.861953821656441e-09 eV/Angstrom Maximum stress component: 2.9013351770380057e-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 = [[1.61747104e-35 9.98197841e-01 2.50000000e-01] [2.95851562e-35 1.80215949e-03 7.50000000e-01] [5.00000000e-01 4.98197841e-01 2.50000000e-01] [5.00000000e-01 5.01802159e-01 7.50000000e-01] [0.00000000e+00 2.18690214e-01 2.50000000e-01] [0.00000000e+00 7.81309786e-01 7.50000000e-01] [5.00000000e-01 7.18690214e-01 2.50000000e-01] [5.00000000e-01 2.81309786e-01 7.50000000e-01] [1.11661201e-37 3.95688722e-01 9.81802323e-01] [0.00000000e+00 6.04311278e-01 4.81802323e-01] [0.00000000e+00 3.95688722e-01 5.18197677e-01] [1.66921274e-36 6.04311278e-01 1.81976767e-02] [5.00000000e-01 8.95688722e-01 9.81802323e-01] [5.00000000e-01 1.04311278e-01 4.81802323e-01] [5.00000000e-01 8.95688722e-01 5.18197677e-01] [5.00000000e-01 1.04311278e-01 1.81976767e-02] [2.84169298e-01 9.48635885e-01 2.50000000e-01] [7.15830702e-01 5.13641147e-02 7.50000000e-01] [7.15830702e-01 9.48635885e-01 2.50000000e-01] [2.84169298e-01 5.13641147e-02 7.50000000e-01] [7.84169298e-01 4.48635885e-01 2.50000000e-01] [2.15830702e-01 5.51364115e-01 7.50000000e-01] [2.15830702e-01 4.48635885e-01 2.50000000e-01] [7.84169298e-01 5.51364115e-01 7.50000000e-01] [6.26295148e-01 2.96975126e-01 2.50000000e-01] [3.73704852e-01 7.03024874e-01 7.50000000e-01] [3.73704852e-01 2.96975126e-01 2.50000000e-01] [6.26295148e-01 7.03024874e-01 7.50000000e-01] [1.26295148e-01 7.96975126e-01 2.50000000e-01] [8.73704852e-01 2.03024874e-01 7.50000000e-01] [8.73704852e-01 7.96975126e-01 2.50000000e-01] [1.26295148e-01 2.03024874e-01 7.50000000e-01] [7.70842520e-01 1.39026447e-01 2.50000000e-01] [2.29157480e-01 8.60973553e-01 7.50000000e-01] [2.29157480e-01 1.39026447e-01 2.50000000e-01] [7.70842520e-01 8.60973553e-01 7.50000000e-01] [2.70842520e-01 6.39026447e-01 2.50000000e-01] [7.29157480e-01 3.60973553e-01 7.50000000e-01] [7.29157480e-01 6.39026447e-01 2.50000000e-01] [2.70842520e-01 3.60973553e-01 7.50000000e-01]] cellpar = Cell([[9.353244989922835, -2.0534372107715186e-36, 0.0], [-2.5005347385985937e-36, 12.071529701944973, 0.0], [0.0, 0.0, 4.807737724703811]]) forces = [[-2.02450745e-46 9.77347021e-10 0.00000000e+00] [ 2.02450745e-46 -9.77347021e-10 0.00000000e+00] [-2.02450745e-46 9.77347021e-10 0.00000000e+00] [ 2.02450745e-46 -9.77347021e-10 0.00000000e+00] [-2.30575291e-31 5.62774310e-09 -2.22224785e-32] [ 1.16574846e-45 -5.62774310e-09 2.96299714e-32] [-2.30575291e-31 5.62774310e-09 -1.66668589e-32] [ 1.16574846e-45 -5.62774310e-09 2.96299714e-32] [-1.15287645e-31 -8.64049002e-10 2.04784804e-09] [ 5.76438227e-32 8.64049002e-10 2.04784804e-09] [ 1.78981836e-46 -8.64049002e-10 -2.04784804e-09] [-1.78981836e-46 8.64049002e-10 -2.04784804e-09] [-2.30575291e-31 -8.64049002e-10 2.04784804e-09] [-1.78981836e-46 8.64049002e-10 2.04784804e-09] [ 1.78981836e-46 -8.64049002e-10 -2.04784804e-09] [-1.78981836e-46 8.64049002e-10 -2.04784804e-09] [ 1.86137423e-09 2.79420184e-09 1.48149857e-32] [-1.86137423e-09 -2.79420184e-09 -2.96299714e-32] [-1.86137423e-09 2.79420184e-09 2.96299714e-32] [ 1.86137423e-09 -2.79420184e-09 0.00000000e+00] [ 1.86137423e-09 2.79420184e-09 2.96299714e-32] [-1.86137423e-09 -2.79420184e-09 -2.96299714e-32] [-1.86137423e-09 2.79420184e-09 2.96299714e-32] [ 1.86137423e-09 -2.79420184e-09 0.00000000e+00] [-3.73262867e-09 -2.56428512e-09 0.00000000e+00] [ 3.73262867e-09 2.56428512e-09 0.00000000e+00] [ 3.73262867e-09 -2.56428512e-09 0.00000000e+00] [-3.73262867e-09 2.56428512e-09 1.85187321e-32] [-3.73262867e-09 -2.56428512e-09 -7.40749284e-33] [ 3.73262867e-09 2.56428512e-09 7.40749284e-33] [ 3.73262867e-09 -2.56428512e-09 -7.40749284e-33] [-3.73262867e-09 2.56428512e-09 8.33342944e-33] [-5.86195382e-09 -4.67931524e-09 -1.48149857e-32] [ 5.86195382e-09 4.67931524e-09 2.22224785e-32] [ 5.86195382e-09 -4.67931524e-09 9.25936605e-33] [-5.86195382e-09 4.67931524e-09 -7.40749284e-33] [-5.86195382e-09 -4.67931524e-09 -1.11112393e-32] [ 5.86195382e-09 4.67931524e-09 2.96299714e-32] [ 5.86195382e-09 -4.67931524e-09 0.00000000e+00] [-5.86195382e-09 4.67931524e-09 0.00000000e+00]] stress = [ 2.90133518e-10 1.97785025e-10 6.54879841e-11 0.00000000e+00 0.00000000e+00 -8.14475127e-48] energy per atom = -1.3247637496426465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0