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: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== 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 16:34:58 -115.355221 0.4395 BFGS: 1 16:34:58 -115.391534 0.4057 BFGS: 2 16:34:58 -115.583559 0.2391 BFGS: 3 16:34:58 -115.625608 0.3051 BFGS: 4 16:34:58 -115.640219 0.3059 BFGS: 5 16:34:58 -115.722067 0.2235 BFGS: 6 16:34:58 -115.767367 0.1894 BFGS: 7 16:34:58 -115.781951 0.1918 BFGS: 8 16:34:58 -115.792780 0.1958 BFGS: 9 16:34:58 -115.804805 0.2034 BFGS: 10 16:34:58 -115.841074 0.2319 BFGS: 11 16:34:58 -115.876622 0.2348 BFGS: 12 16:34:58 -115.915398 0.2199 BFGS: 13 16:34:58 -115.946250 0.1955 BFGS: 14 16:34:58 -115.959731 0.1462 BFGS: 15 16:34:58 -115.973151 0.1479 BFGS: 16 16:34:58 -115.997883 0.1494 BFGS: 17 16:34:58 -116.009858 0.0749 BFGS: 18 16:34:58 -116.013986 0.0808 BFGS: 19 16:34:58 -116.015158 0.0812 BFGS: 20 16:34:58 -116.016778 0.0812 BFGS: 21 16:34:58 -116.021722 0.0794 BFGS: 22 16:34:58 -116.030097 0.0830 BFGS: 23 16:34:58 -116.039520 0.0745 BFGS: 24 16:34:58 -116.044831 0.0698 BFGS: 25 16:34:58 -116.047049 0.0667 BFGS: 26 16:34:58 -116.048321 0.0665 BFGS: 27 16:34:58 -116.051232 0.0678 BFGS: 28 16:34:58 -116.055981 0.0727 BFGS: 29 16:34:58 -116.061166 0.0813 BFGS: 30 16:34:58 -116.064212 0.0877 BFGS: 31 16:34:58 -116.065599 0.0898 BFGS: 32 16:34:58 -116.066661 0.0908 BFGS: 33 16:34:58 -116.069132 0.0932 BFGS: 34 16:34:58 -116.074588 0.1001 BFGS: 35 16:34:58 -116.080277 0.1076 BFGS: 36 16:34:58 -116.086441 0.1157 BFGS: 37 16:34:58 -116.092861 0.1243 BFGS: 38 16:34:58 -116.099317 0.1333 BFGS: 39 16:34:58 -116.105660 0.1424 BFGS: 40 16:34:58 -116.111808 0.1514 BFGS: 41 16:34:58 -116.117730 0.1599 BFGS: 42 16:34:58 -116.123418 0.1677 BFGS: 43 16:34:58 -116.128870 0.1744 BFGS: 44 16:34:58 -116.134091 0.1799 BFGS: 45 16:34:58 -116.139102 0.1840 BFGS: 46 16:34:58 -116.143961 0.1865 BFGS: 47 16:34:58 -116.148787 0.1873 BFGS: 48 16:34:58 -116.153759 0.1864 BFGS: 49 16:34:58 -116.159122 0.1842 BFGS: 50 16:34:58 -116.164729 0.1823 BFGS: 51 16:34:58 -116.170754 0.1788 BFGS: 52 16:34:58 -116.177019 0.1760 BFGS: 53 16:34:58 -116.183826 0.1708 BFGS: 54 16:34:58 -116.190669 0.1672 BFGS: 55 16:34:58 -116.198086 0.1603 BFGS: 56 16:34:58 -116.205366 0.1556 BFGS: 57 16:34:58 -116.213119 0.1476 BFGS: 58 16:34:58 -116.220700 0.1411 BFGS: 59 16:34:58 -116.228526 0.1322 BFGS: 60 16:34:58 -116.236108 0.1238 BFGS: 61 16:34:58 -116.243638 0.1213 BFGS: 62 16:34:58 -116.250692 0.1269 BFGS: 63 16:34:58 -116.257263 0.1321 BFGS: 64 16:34:58 -116.262860 0.1361 BFGS: 65 16:34:58 -116.267239 0.1382 BFGS: 66 16:34:58 -116.269313 0.1353 BFGS: 67 16:34:58 -116.272816 0.1253 BFGS: 68 16:34:58 -116.276112 0.1129 BFGS: 69 16:34:58 -116.278766 0.1041 BFGS: 70 16:34:58 -116.280882 0.1019 BFGS: 71 16:34:58 -116.283055 0.1053 BFGS: 72 16:34:58 -116.284689 0.1095 BFGS: 73 16:34:58 -116.286368 0.1132 BFGS: 74 16:34:58 -116.288184 0.1159 BFGS: 75 16:34:58 -116.290229 0.1175 BFGS: 76 16:34:58 -116.292549 0.1177 BFGS: 77 16:34:58 -116.295177 0.1165 BFGS: 78 16:34:58 -116.298118 0.1138 BFGS: 79 16:34:58 -116.301360 0.1094 BFGS: 80 16:34:58 -116.304869 0.1032 BFGS: 81 16:34:58 -116.308589 0.0950 BFGS: 82 16:34:58 -116.312439 0.0845 BFGS: 83 16:34:58 -116.316318 0.0715 BFGS: 84 16:34:58 -116.320111 0.0684 BFGS: 85 16:34:58 -116.323584 0.0708 BFGS: 86 16:34:58 -116.326286 0.0702 BFGS: 87 16:34:58 -116.328710 0.0673 BFGS: 88 16:34:58 -116.331254 0.0759 BFGS: 89 16:34:58 -116.334231 0.0868 BFGS: 90 16:34:58 -116.336529 0.0942 BFGS: 91 16:34:58 -116.337897 0.0955 BFGS: 92 16:34:58 -116.338620 0.0935 BFGS: 93 16:34:58 -116.339207 0.0909 BFGS: 94 16:34:58 -116.340126 0.0879 BFGS: 95 16:34:58 -116.341102 0.0863 BFGS: 96 16:34:58 -116.342270 0.0853 BFGS: 97 16:34:58 -116.343653 0.0846 BFGS: 98 16:34:58 -116.345251 0.0841 BFGS: 99 16:34:58 -116.347034 0.0837 BFGS: 100 16:34:58 -116.348913 0.0833 BFGS: 101 16:34:58 -116.350869 0.0831 BFGS: 102 16:34:59 -116.352891 0.0828 BFGS: 103 16:34:59 -116.354961 0.0826 BFGS: 104 16:34:59 -116.357182 0.0827 BFGS: 105 16:34:59 -116.359563 0.0828 BFGS: 106 16:34:59 -116.362118 0.0829 BFGS: 107 16:34:59 -116.364838 0.0830 BFGS: 108 16:34:59 -116.367707 0.0830 BFGS: 109 16:34:59 -116.370689 0.0829 BFGS: 110 16:34:59 -116.373737 0.0827 BFGS: 111 16:34:59 -116.376797 0.0823 BFGS: 112 16:34:59 -116.379837 0.0817 BFGS: 113 16:34:59 -116.382863 0.0810 BFGS: 114 16:34:59 -116.385875 0.0800 BFGS: 115 16:34:59 -116.388869 0.0789 BFGS: 116 16:34:59 -116.391846 0.0776 BFGS: 117 16:34:59 -116.394804 0.0759 BFGS: 118 16:34:59 -116.397748 0.0739 BFGS: 119 16:34:59 -116.400684 0.0714 BFGS: 120 16:34:59 -116.403623 0.0685 BFGS: 121 16:34:59 -116.406580 0.0662 BFGS: 122 16:34:59 -116.409570 0.0637 BFGS: 123 16:34:59 -116.412608 0.0602 BFGS: 124 16:34:59 -116.415696 0.0550 BFGS: 125 16:34:59 -116.418806 0.0474 BFGS: 126 16:34:59 -116.421663 0.0365 BFGS: 127 16:34:59 -116.423181 0.0271 BFGS: 128 16:34:59 -116.424063 0.0237 BFGS: 129 16:34:59 -116.424574 0.0209 BFGS: 130 16:34:59 -116.424831 0.0165 BFGS: 131 16:34:59 -116.424916 0.0143 BFGS: 132 16:34:59 -116.425008 0.0115 BFGS: 133 16:34:59 -116.425083 0.0118 BFGS: 134 16:34:59 -116.425261 0.0123 BFGS: 135 16:34:59 -116.425518 0.0106 BFGS: 136 16:34:59 -116.425775 0.0057 BFGS: 137 16:34:59 -116.425878 0.0014 BFGS: 138 16:34:59 -116.425892 0.0004 BFGS: 139 16:34:59 -116.425893 0.0001 BFGS: 140 16:34:59 -116.425893 0.0001 BFGS: 141 16:34:59 -116.425893 0.0000 BFGS: 142 16:34:59 -116.425893 0.0000 BFGS: 143 16:34:59 -116.425893 0.0000 BFGS: 144 16:34:59 -116.425893 0.0000 BFGS: 145 16:34:59 -116.425893 0.0000 BFGS: 146 16:34:59 -116.425893 0.0000 Minimization converged after 146 steps. Maximum force component: 5.930339715338237e-09 eV/Angstrom Maximum stress component: 5.218381147090359e-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 2.64896884e-02 2.50000000e-01] [0.00000000e+00 9.73510312e-01 7.50000000e-01] [5.00000000e-01 5.26489688e-01 2.50000000e-01] [5.00000000e-01 4.73510312e-01 7.50000000e-01] [7.69746555e-36 2.27448889e-01 2.50000000e-01] [7.32744404e-35 7.72551111e-01 7.50000000e-01] [5.00000000e-01 7.27448889e-01 2.50000000e-01] [5.00000000e-01 2.72551111e-01 7.50000000e-01] [2.22379672e-36 4.17430833e-01 4.54925805e-05] [0.00000000e+00 5.82569167e-01 5.00045493e-01] [3.56269498e-36 4.17430833e-01 4.99954507e-01] [6.57518656e-37 5.82569167e-01 9.99954507e-01] [5.00000000e-01 9.17430833e-01 4.54925805e-05] [5.00000000e-01 8.25691671e-02 5.00045493e-01] [5.00000000e-01 9.17430833e-01 4.99954507e-01] [5.00000000e-01 8.25691671e-02 9.99954507e-01] [2.50677243e-01 9.32385289e-01 2.50000000e-01] [7.49322757e-01 6.76147111e-02 7.50000000e-01] [7.49322757e-01 9.32385289e-01 2.50000000e-01] [2.50677243e-01 6.76147111e-02 7.50000000e-01] [7.50677243e-01 4.32385289e-01 2.50000000e-01] [2.49322757e-01 5.67614711e-01 7.50000000e-01] [2.49322757e-01 4.32385289e-01 2.50000000e-01] [7.50677243e-01 5.67614711e-01 7.50000000e-01] [6.31755873e-01 2.79017338e-01 2.50000000e-01] [3.68244127e-01 7.20982662e-01 7.50000000e-01] [3.68244127e-01 2.79017338e-01 2.50000000e-01] [6.31755873e-01 7.20982662e-01 7.50000000e-01] [1.31755873e-01 7.79017338e-01 2.50000000e-01] [8.68244127e-01 2.20982662e-01 7.50000000e-01] [8.68244127e-01 7.79017338e-01 2.50000000e-01] [1.31755873e-01 2.20982662e-01 7.50000000e-01] [7.75374482e-01 1.38028339e-01 2.50000000e-01] [2.24625518e-01 8.61971661e-01 7.50000000e-01] [2.24625518e-01 1.38028339e-01 2.50000000e-01] [7.75374482e-01 8.61971661e-01 7.50000000e-01] [2.75374482e-01 6.38028339e-01 2.50000000e-01] [7.24625518e-01 3.61971661e-01 7.50000000e-01] [7.24625518e-01 6.38028339e-01 2.50000000e-01] [2.75374482e-01 3.61971661e-01 7.50000000e-01]] cellpar = Cell([[9.767152962659686, 1.7921689978507097e-36, 0.0], [1.642598358913842e-36, 14.739269177287419, 0.0], [0.0, 0.0, 5.12250047435044]]) forces = [[-1.20389455e-31 2.33252130e-09 -1.57849233e-32] [ 1.20389455e-31 -2.33252130e-09 1.57849233e-32] [-1.20389455e-31 2.33252130e-09 -1.57849233e-32] [ 1.20389455e-31 -2.33252130e-09 1.57849233e-32] [-5.57308896e-46 -5.00081215e-09 0.00000000e+00] [ 5.57308896e-46 5.00081215e-09 0.00000000e+00] [-5.57308896e-46 -5.00081215e-09 3.94623082e-33] [ 5.57308896e-46 5.00081215e-09 0.00000000e+00] [-2.40778910e-31 -2.73687352e-09 5.09373018e-09] [ 1.20389455e-31 2.73687352e-09 5.09373018e-09] [ 1.20389455e-31 -2.73687352e-09 -5.09373018e-09] [ 3.05007250e-46 2.73687352e-09 -5.09373018e-09] [-2.40778910e-31 -2.73687352e-09 5.09373018e-09] [ 1.20389455e-31 2.73687352e-09 5.09373018e-09] [ 1.20389455e-31 -2.73687352e-09 -5.09373018e-09] [ 3.05007250e-46 2.73687352e-09 -5.09373018e-09] [-8.94114568e-10 8.37932448e-10 0.00000000e+00] [ 8.94114568e-10 -8.37932448e-10 -3.94623082e-33] [ 8.94114568e-10 8.37932448e-10 -2.46639426e-33] [-8.94114568e-10 -8.37932448e-10 0.00000000e+00] [-8.94114568e-10 8.37932448e-10 3.94623082e-33] [ 8.94114568e-10 -8.37932448e-10 0.00000000e+00] [ 8.94114568e-10 8.37932448e-10 0.00000000e+00] [-8.94114568e-10 -8.37932448e-10 0.00000000e+00] [ 3.62980022e-09 5.93033972e-09 1.97311541e-32] [-3.62980022e-09 -5.93033972e-09 -1.97311541e-32] [-3.62980022e-09 5.93033972e-09 1.57849233e-32] [ 3.62980022e-09 -5.93033972e-09 -1.57849233e-32] [ 3.62980022e-09 5.93033972e-09 2.76236158e-32] [-3.62980022e-09 -5.93033972e-09 -3.15698466e-32] [-3.62980022e-09 5.93033972e-09 3.94623082e-32] [ 3.62980022e-09 -5.93033972e-09 -3.15698466e-32] [-8.15263415e-10 1.30955392e-10 7.89246164e-33] [ 8.15263415e-10 -1.30955392e-10 -7.89246164e-33] [ 8.15263415e-10 1.30955392e-10 0.00000000e+00] [-8.15263415e-10 -1.30955392e-10 -9.86557705e-34] [-8.15263415e-10 1.30955392e-10 0.00000000e+00] [ 8.15263415e-10 -1.30955392e-10 -1.47983656e-33] [ 8.15263415e-10 1.30955392e-10 0.00000000e+00] [-8.15263415e-10 -1.30955392e-10 0.00000000e+00]] stress = [ 1.57883435e-10 2.74729545e-10 5.21838115e-10 0.00000000e+00 0.00000000e+00 -1.71240511e-34] energy per atom = -2.910647334477486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0