element(s): ['Li'] AFLOW prototype label: A_oP6_51_ak Parameter names: ['a', 'b/a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8644', '1.0712434', '0.49788555', '0.30413694', '0.51007836'] model name: MEAM_LAMMPS_FuemmelerVita_2023_Li__MO_386038428339_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li'] representative atom coordinates = [[0. 0. 0. ] [0.25 0.30413694 0.51007836]] spacegroup = 51 cell = [[5.8644, 0, 0], [0, 6.2822, 0], [0, 0, 2.9198]] ========================================= Step Time Energy fmax BFGS: 0 09:53:49 -10.634821 0.666183 BFGS: 1 09:53:49 -10.642230 0.651230 BFGS: 2 09:53:49 -10.677704 0.581479 BFGS: 3 09:53:49 -10.708463 0.525217 BFGS: 4 09:53:49 -10.735667 0.481807 BFGS: 5 09:53:49 -10.760327 0.450575 BFGS: 6 09:53:49 -10.783312 0.430412 BFGS: 7 09:53:49 -10.805284 0.418556 BFGS: 8 09:53:49 -10.826504 0.404250 BFGS: 9 09:53:49 -10.846097 0.368820 BFGS: 10 09:53:49 -10.863793 0.336329 BFGS: 11 09:53:49 -10.879737 0.305525 BFGS: 12 09:53:49 -10.894019 0.276912 BFGS: 13 09:53:49 -10.906718 0.246550 BFGS: 14 09:53:49 -10.917619 0.214249 BFGS: 15 09:53:49 -10.926794 0.183500 BFGS: 16 09:53:49 -10.934359 0.154247 BFGS: 17 09:53:49 -10.940437 0.126348 BFGS: 18 09:53:49 -10.945101 0.116556 BFGS: 19 09:53:49 -10.948557 0.109898 BFGS: 20 09:53:49 -10.951213 0.125627 BFGS: 21 09:53:49 -10.953841 0.140937 BFGS: 22 09:53:49 -10.957657 0.154925 BFGS: 23 09:53:49 -10.964007 0.166452 BFGS: 24 09:53:49 -10.974855 0.174562 BFGS: 25 09:53:49 -10.984763 0.171793 BFGS: 26 09:53:49 -10.990390 0.158394 BFGS: 27 09:53:49 -10.993375 0.142027 BFGS: 28 09:53:49 -10.996333 0.120858 BFGS: 29 09:53:49 -10.999820 0.101361 BFGS: 30 09:53:49 -11.008808 0.109104 BFGS: 31 09:53:49 -11.017351 0.096660 BFGS: 32 09:53:49 -11.022715 0.077135 BFGS: 33 09:53:49 -11.026351 0.055815 BFGS: 34 09:53:49 -11.028707 0.034226 BFGS: 35 09:53:49 -11.029897 0.012427 BFGS: 36 09:53:49 -11.030087 0.009437 BFGS: 37 09:53:49 -11.030096 0.009273 BFGS: 38 09:53:49 -11.030113 0.009344 BFGS: 39 09:53:49 -11.030134 0.009774 BFGS: 40 09:53:49 -11.030239 0.012860 BFGS: 41 09:53:49 -11.030529 0.021618 BFGS: 42 09:53:49 -11.031888 0.061178 BFGS: 43 09:53:49 -11.033226 0.102083 BFGS: 44 09:53:49 -11.033844 0.147399 BFGS: 45 09:53:49 -11.034037 0.141855 BFGS: 46 09:53:49 -11.034382 0.138790 BFGS: 47 09:53:49 -11.035412 0.135178 BFGS: 48 09:53:49 -11.038006 0.151600 BFGS: 49 09:53:49 -11.042905 0.173784 BFGS: 50 09:53:49 -11.049801 0.174959 BFGS: 51 09:53:49 -11.060973 0.144001 BFGS: 52 09:53:49 -11.070786 0.166917 BFGS: 53 09:53:49 -11.078676 0.176829 BFGS: 54 09:53:49 -11.082821 0.178083 BFGS: 55 09:53:49 -11.084896 0.157228 BFGS: 56 09:53:49 -11.085913 0.143883 BFGS: 57 09:53:49 -11.089757 0.139116 BFGS: 58 09:53:49 -11.095548 0.138015 BFGS: 59 09:53:49 -11.103547 0.123829 BFGS: 60 09:53:49 -11.110729 0.101515 BFGS: 61 09:53:49 -11.116131 0.074752 BFGS: 62 09:53:49 -11.119874 0.043574 BFGS: 63 09:53:49 -11.121634 0.010372 BFGS: 64 09:53:49 -11.121747 0.005193 BFGS: 65 09:53:49 -11.121765 0.001389 BFGS: 66 09:53:49 -11.121768 0.000352 BFGS: 67 09:53:49 -11.121768 0.000060 BFGS: 68 09:53:49 -11.121768 0.000011 BFGS: 69 09:53:49 -11.121768 0.000000 BFGS: 70 09:53:49 -11.121768 0.000000 BFGS: 71 09:53:49 -11.121768 0.000000 Minimization converged after 71 steps. Maximum force component: 6.206833078678933e-10 eV/Angstrom Maximum stress component: 2.7732894899826416e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[0. 0. 0. ] [0.5 0. 0. ] [0.25 0.32425198 0.70304592] [0.25 0.67574802 0.70304592] [0.75 0.32425198 0.29695408] [0.75 0.67574802 0.29695408]] cellpar = Cell([[5.517329427918699, 2.677463845228534e-35, 0.0], [-8.699989770135623e-35, 7.733139292698375, 0.0], [0.0, 0.0, 2.875956246724891]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.98285421e-45 6.20683308e-10 -3.39711327e-11] [ 6.80063357e-32 -6.20683308e-10 -3.39711327e-11] [-6.80063357e-32 6.20683308e-10 3.39711327e-11] [ 6.98285421e-45 -6.20683308e-10 3.39711327e-11]] stress = [-2.77328949e-11 -9.63277497e-12 -1.77882877e-11 0.00000000e+00 0.00000000e+00 -1.44446065e-34] energy per atom = -1.8536280252993746 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0