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_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 09:40:43 -115.355221 0.439519 BFGS: 1 09:40:43 -115.391534 0.405728 BFGS: 2 09:40:43 -115.583559 0.239108 BFGS: 3 09:40:43 -115.625608 0.305106 BFGS: 4 09:40:43 -115.640219 0.305871 BFGS: 5 09:40:43 -115.722067 0.223511 BFGS: 6 09:40:43 -115.767367 0.189431 BFGS: 7 09:40:43 -115.781951 0.191799 BFGS: 8 09:40:43 -115.792780 0.195830 BFGS: 9 09:40:43 -115.804805 0.203365 BFGS: 10 09:40:43 -115.841074 0.231908 BFGS: 11 09:40:43 -115.876622 0.234786 BFGS: 12 09:40:43 -115.915398 0.219894 BFGS: 13 09:40:43 -115.946250 0.195496 BFGS: 14 09:40:43 -115.959731 0.146204 BFGS: 15 09:40:43 -115.973151 0.147939 BFGS: 16 09:40:43 -115.997883 0.149418 BFGS: 17 09:40:43 -116.009858 0.074931 BFGS: 18 09:40:43 -116.013986 0.080804 BFGS: 19 09:40:43 -116.015158 0.081162 BFGS: 20 09:40:43 -116.016778 0.081235 BFGS: 21 09:40:44 -116.021722 0.079442 BFGS: 22 09:40:44 -116.030097 0.082968 BFGS: 23 09:40:44 -116.039520 0.074477 BFGS: 24 09:40:44 -116.044831 0.069811 BFGS: 25 09:40:44 -116.047049 0.066687 BFGS: 26 09:40:44 -116.048321 0.066450 BFGS: 27 09:40:44 -116.051232 0.067787 BFGS: 28 09:40:44 -116.055981 0.072727 BFGS: 29 09:40:44 -116.061166 0.081330 BFGS: 30 09:40:44 -116.064212 0.087740 BFGS: 31 09:40:44 -116.065599 0.089820 BFGS: 32 09:40:44 -116.066661 0.090758 BFGS: 33 09:40:44 -116.069132 0.093236 BFGS: 34 09:40:44 -116.074588 0.100145 BFGS: 35 09:40:44 -116.080277 0.107579 BFGS: 36 09:40:44 -116.086441 0.115669 BFGS: 37 09:40:44 -116.092861 0.124297 BFGS: 38 09:40:44 -116.099317 0.133309 BFGS: 39 09:40:44 -116.105660 0.142440 BFGS: 40 09:40:44 -116.111808 0.151408 BFGS: 41 09:40:44 -116.117730 0.159910 BFGS: 42 09:40:44 -116.123418 0.167663 BFGS: 43 09:40:44 -116.128870 0.174402 BFGS: 44 09:40:44 -116.134091 0.179905 BFGS: 45 09:40:44 -116.139102 0.183980 BFGS: 46 09:40:44 -116.143961 0.186480 BFGS: 47 09:40:44 -116.148787 0.187297 BFGS: 48 09:40:44 -116.153759 0.186393 BFGS: 49 09:40:45 -116.159122 0.184164 BFGS: 50 09:40:45 -116.164729 0.182282 BFGS: 51 09:40:45 -116.170754 0.178814 BFGS: 52 09:40:45 -116.177019 0.175994 BFGS: 53 09:40:45 -116.183826 0.170759 BFGS: 54 09:40:45 -116.190669 0.167182 BFGS: 55 09:40:45 -116.198086 0.160318 BFGS: 56 09:40:45 -116.205366 0.155567 BFGS: 57 09:40:45 -116.213119 0.147645 BFGS: 58 09:40:45 -116.220700 0.141139 BFGS: 59 09:40:45 -116.228526 0.132190 BFGS: 60 09:40:45 -116.236108 0.123809 BFGS: 61 09:40:45 -116.243638 0.121274 BFGS: 62 09:40:45 -116.250692 0.126938 BFGS: 63 09:40:45 -116.257263 0.132081 BFGS: 64 09:40:45 -116.262860 0.136120 BFGS: 65 09:40:45 -116.267239 0.138157 BFGS: 66 09:40:45 -116.269313 0.135258 BFGS: 67 09:40:45 -116.272816 0.125323 BFGS: 68 09:40:45 -116.276112 0.112865 BFGS: 69 09:40:45 -116.278766 0.104069 BFGS: 70 09:40:46 -116.280882 0.101914 BFGS: 71 09:40:46 -116.283055 0.105287 BFGS: 72 09:40:46 -116.284689 0.109507 BFGS: 73 09:40:46 -116.286368 0.113189 BFGS: 74 09:40:46 -116.288184 0.115920 BFGS: 75 09:40:46 -116.290229 0.117460 BFGS: 76 09:40:46 -116.292549 0.117707 BFGS: 77 09:40:46 -116.295177 0.116528 BFGS: 78 09:40:46 -116.298118 0.113816 BFGS: 79 09:40:46 -116.301360 0.109430 BFGS: 80 09:40:46 -116.304869 0.103218 BFGS: 81 09:40:46 -116.308589 0.094987 BFGS: 82 09:40:46 -116.312439 0.084504 BFGS: 83 09:40:46 -116.316318 0.071452 BFGS: 84 09:40:46 -116.320111 0.068356 BFGS: 85 09:40:46 -116.323584 0.070832 BFGS: 86 09:40:47 -116.326286 0.070223 BFGS: 87 09:40:47 -116.328710 0.067327 BFGS: 88 09:40:47 -116.331254 0.075905 BFGS: 89 09:40:47 -116.334231 0.086783 BFGS: 90 09:40:47 -116.336529 0.094159 BFGS: 91 09:40:47 -116.337897 0.095509 BFGS: 92 09:40:47 -116.338620 0.093457 BFGS: 93 09:40:47 -116.339207 0.090863 BFGS: 94 09:40:47 -116.340126 0.087893 BFGS: 95 09:40:47 -116.341102 0.086255 BFGS: 96 09:40:47 -116.342270 0.085271 BFGS: 97 09:40:47 -116.343653 0.084596 BFGS: 98 09:40:47 -116.345251 0.084087 BFGS: 99 09:40:47 -116.347034 0.083671 BFGS: 100 09:40:47 -116.348913 0.083334 BFGS: 101 09:40:47 -116.350869 0.083056 BFGS: 102 09:40:47 -116.352891 0.082830 BFGS: 103 09:40:48 -116.354961 0.082642 BFGS: 104 09:40:48 -116.357182 0.082665 BFGS: 105 09:40:48 -116.359563 0.082752 BFGS: 106 09:40:48 -116.362118 0.082880 BFGS: 107 09:40:48 -116.364838 0.082981 BFGS: 108 09:40:48 -116.367707 0.083011 BFGS: 109 09:40:48 -116.370689 0.082920 BFGS: 110 09:40:48 -116.373737 0.082677 BFGS: 111 09:40:48 -116.376797 0.082260 BFGS: 112 09:40:48 -116.379837 0.081679 BFGS: 113 09:40:48 -116.382863 0.080950 BFGS: 114 09:40:48 -116.385875 0.080043 BFGS: 115 09:40:48 -116.388869 0.078927 BFGS: 116 09:40:48 -116.391846 0.077559 BFGS: 117 09:40:49 -116.394804 0.075893 BFGS: 118 09:40:49 -116.397748 0.073870 BFGS: 119 09:40:49 -116.400684 0.071422 BFGS: 120 09:40:49 -116.403623 0.068464 BFGS: 121 09:40:49 -116.406580 0.066183 BFGS: 122 09:40:49 -116.409570 0.063740 BFGS: 123 09:40:49 -116.412608 0.060166 BFGS: 124 09:40:49 -116.415696 0.054989 BFGS: 125 09:40:50 -116.418806 0.047408 BFGS: 126 09:40:50 -116.421663 0.036496 BFGS: 127 09:40:50 -116.423181 0.027091 BFGS: 128 09:40:50 -116.424063 0.023653 BFGS: 129 09:40:50 -116.424574 0.020892 BFGS: 130 09:40:50 -116.424831 0.016536 BFGS: 131 09:40:50 -116.424916 0.014260 BFGS: 132 09:40:50 -116.425008 0.011521 BFGS: 133 09:40:50 -116.425083 0.011835 BFGS: 134 09:40:50 -116.425261 0.012287 BFGS: 135 09:40:50 -116.425518 0.010553 BFGS: 136 09:40:50 -116.425775 0.005702 BFGS: 137 09:40:50 -116.425878 0.001396 BFGS: 138 09:40:51 -116.425892 0.000378 BFGS: 139 09:40:51 -116.425893 0.000114 BFGS: 140 09:40:51 -116.425893 0.000097 BFGS: 141 09:40:51 -116.425893 0.000023 BFGS: 142 09:40:51 -116.425893 0.000003 BFGS: 143 09:40:51 -116.425893 0.000000 BFGS: 144 09:40:51 -116.425893 0.000000 BFGS: 145 09:40:51 -116.425893 0.000000 BFGS: 146 09:40:51 -116.425893 0.000000 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