element(s): ['N'] AFLOW prototype label: A_cI20_217_ce Parameter names: ['a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.878', '0.63332537', '0.28144238'] model name: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0.13332537 0.13332537 0.13332537] [0.28144238 0. 0. ]] spacegroup = 217 cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]] ========================================= Step Time Energy fmax BFGS: 0 15:45:10 32.299858 15.220949 BFGS: 1 15:45:10 20.380213 14.486478 BFGS: 2 15:45:10 10.276248 12.825882 BFGS: 3 15:45:10 1.971255 10.408234 BFGS: 4 15:45:10 -4.355681 7.348732 BFGS: 5 15:45:10 -8.492483 3.762227 BFGS: 6 15:45:10 -10.062137 3.099056 BFGS: 7 15:45:10 -10.672151 3.266909 BFGS: 8 15:45:10 -11.130114 3.323193 BFGS: 9 15:45:10 -11.557080 3.331189 BFGS: 10 15:45:10 -11.975535 3.314269 BFGS: 11 15:45:10 -12.390615 3.282728 BFGS: 12 15:45:10 -12.803308 3.241867 BFGS: 13 15:45:10 -13.213389 3.194746 BFGS: 14 15:45:10 -13.620240 3.143296 BFGS: 15 15:45:10 -14.023135 3.088814 BFGS: 16 15:45:10 -14.421356 3.032220 BFGS: 17 15:45:10 -14.814244 2.974194 BFGS: 18 15:45:10 -15.201224 2.915250 BFGS: 19 15:45:10 -15.581812 2.855789 BFGS: 20 15:45:10 -15.955622 2.796129 BFGS: 21 15:45:10 -16.322355 2.736523 BFGS: 22 15:45:10 -16.681792 2.677170 BFGS: 23 15:45:10 -17.033784 2.618233 BFGS: 24 15:45:10 -17.378246 2.559843 BFGS: 25 15:45:10 -17.715137 2.502104 BFGS: 26 15:45:10 -18.044464 2.445099 BFGS: 27 15:45:10 -18.366261 2.388889 BFGS: 28 15:45:10 -18.680593 2.333528 BFGS: 29 15:45:10 -18.987542 2.279054 BFGS: 30 15:45:10 -19.287208 2.225496 BFGS: 31 15:45:10 -19.579702 2.172872 BFGS: 32 15:45:10 -19.865146 2.121200 BFGS: 33 15:45:10 -20.143664 2.070487 BFGS: 34 15:45:10 -20.415389 2.020740 BFGS: 35 15:45:10 -20.680455 1.971958 BFGS: 36 15:45:10 -20.938996 1.924139 BFGS: 37 15:45:10 -21.191149 1.877280 BFGS: 38 15:45:10 -21.437051 1.831376 BFGS: 39 15:45:10 -21.676837 1.786419 BFGS: 40 15:45:10 -21.910643 1.742398 BFGS: 41 15:45:10 -22.138600 1.699306 BFGS: 42 15:45:10 -22.360841 1.657132 BFGS: 43 15:45:10 -22.577496 1.615865 BFGS: 44 15:45:10 -22.788693 1.575493 BFGS: 45 15:45:10 -22.994558 1.536003 BFGS: 46 15:45:11 -23.195215 1.497383 BFGS: 47 15:45:11 -23.390785 1.459622 BFGS: 48 15:45:11 -23.581387 1.422707 BFGS: 49 15:45:11 -23.767139 1.386623 BFGS: 50 15:45:11 -23.948157 1.351358 BFGS: 51 15:45:11 -24.124552 1.316899 BFGS: 52 15:45:11 -24.296436 1.283233 BFGS: 53 15:45:11 -24.463917 1.250347 BFGS: 54 15:45:11 -24.627100 1.218228 BFGS: 55 15:45:11 -24.786091 1.186862 BFGS: 56 15:45:11 -24.940991 1.156236 BFGS: 57 15:45:11 -25.091900 1.126336 BFGS: 58 15:45:11 -25.238915 1.097151 BFGS: 59 15:45:11 -25.382484 1.075991 BFGS: 60 15:45:11 -25.527823 1.105889 BFGS: 61 15:45:11 -25.694315 1.261010 BFGS: 62 15:45:11 -25.955515 1.744532 BFGS: 63 15:45:11 -26.586224 2.229995 BFGS: 64 15:45:11 -26.589947 2.611222 BFGS: 65 15:45:11 -26.892467 2.074255 BFGS: 66 15:45:11 -27.130433 1.572570 BFGS: 67 15:45:11 -27.360868 1.194497 BFGS: 68 15:45:11 -29.535260 9.679398 BFGS: 69 15:45:11 -28.489289 5.121423 BFGS: 70 15:45:11 -29.363152 3.840087 BFGS: 71 15:45:11 -30.181917 2.126345 BFGS: 72 15:45:11 -28.208049 7.872872 BFGS: 73 15:45:11 -29.991897 9.742088 BFGS: 74 15:45:11 -28.514589 4.876342 BFGS: 75 15:45:11 -29.407328 3.565170 BFGS: 76 15:45:11 -29.380975 13.164412 BFGS: 77 15:45:11 -29.922021 2.612516 BFGS: 78 15:45:11 -30.153939 2.105123 BFGS: 79 15:45:11 -30.555023 0.863511 BFGS: 80 15:45:11 -29.776966 13.942702 BFGS: 81 15:45:11 -30.601152 0.733644 BFGS: 82 15:45:11 -30.628554 0.637824 BFGS: 83 15:45:11 -30.654191 4.632785 BFGS: 84 15:45:11 -30.676170 0.406361 BFGS: 85 15:45:11 -30.686225 0.308239 BFGS: 86 15:45:11 -30.694910 0.101925 BFGS: 87 15:45:11 -30.695546 0.080368 BFGS: 88 15:45:11 -30.696245 0.005795 BFGS: 89 15:45:11 -30.696249 0.000553 BFGS: 90 15:45:11 -30.696249 0.000015 BFGS: 91 15:45:11 -30.696249 0.000000 BFGS: 92 15:45:11 -30.696249 0.000000 Minimization converged after 92 steps. Maximum force component: 6.246796413478253e-10 eV/Angstrom Maximum stress component: 5.549365945812065e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[1.03213111e-01 1.03213111e-01 1.03213111e-01] [8.96786889e-01 8.96786889e-01 1.03213111e-01] [8.96786889e-01 1.03213111e-01 8.96786889e-01] [1.03213111e-01 8.96786889e-01 8.96786889e-01] [6.03213111e-01 6.03213111e-01 6.03213111e-01] [3.96786889e-01 3.96786889e-01 6.03213111e-01] [3.96786889e-01 6.03213111e-01 3.96786889e-01] [6.03213111e-01 3.96786889e-01 3.96786889e-01] [2.11623657e-01 1.80831082e-33 0.00000000e+00] [7.88376343e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 2.11623657e-01 1.77724031e-33] [0.00000000e+00 7.88376343e-01 0.00000000e+00] [1.79312343e-33 0.00000000e+00 2.11623657e-01] [0.00000000e+00 0.00000000e+00 7.88376343e-01] [7.11623657e-01 5.00000000e-01 5.00000000e-01] [2.88376343e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 7.11623657e-01 5.00000000e-01] [5.00000000e-01 2.88376343e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.11623657e-01] [5.00000000e-01 5.00000000e-01 2.88376343e-01]] cellpar = Cell([[6.935444567404932, 4.7831658713715744e-33, 3.752515436465744e-35], [-3.0453584205294534e-33, 6.935444567404932, -6.75133010414729e-18], [1.9396057884590452e-33, -6.7513301041472976e-18, 6.935444567404932]]) forces = [[-6.24679641e-10 -6.24679641e-10 -6.24679641e-10] [ 6.24679641e-10 6.24679641e-10 -6.24679641e-10] [ 6.24679641e-10 -6.24679641e-10 6.24679641e-10] [-6.24679641e-10 6.24679641e-10 6.24679641e-10] [-6.24679641e-10 -6.24679641e-10 -6.24679641e-10] [ 6.24679641e-10 6.24679641e-10 -6.24679641e-10] [ 6.24679641e-10 -6.24679641e-10 6.24679641e-10] [-6.24679641e-10 6.24679641e-10 6.24679641e-10] [ 2.94006856e-10 -5.69906362e-32 1.99467227e-31] [-2.94006856e-10 -2.27962545e-31 -1.59054167e-45] [ 1.70971909e-31 2.94006856e-10 -2.86030917e-28] [ 2.84953181e-32 -2.94006856e-10 2.86230384e-28] [-8.54859544e-32 -2.86030917e-28 2.94006856e-10] [-2.27962545e-31 2.86201889e-28 -2.94006856e-10] [ 2.94006856e-10 -1.13981272e-31 2.27962545e-31] [-2.94006856e-10 -2.27962545e-31 -1.59054167e-45] [ 2.27962545e-31 2.94006856e-10 -2.85745964e-28] [ 1.29098610e-43 -2.94006856e-10 2.86201889e-28] [ 2.27962545e-31 -2.85973927e-28 2.94006856e-10] [-2.27962545e-31 2.86201889e-28 -2.94006856e-10]] stress = [ 5.54936595e-12 5.54936595e-12 5.54936595e-12 1.34836676e-27 -6.83345883e-34 -1.85320499e-50] energy per atom = -1.5348124614166836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0