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 17:04:38 -10.634821 0.6662 BFGS: 1 17:04:38 -10.642230 0.6512 BFGS: 2 17:04:38 -10.677704 0.5815 BFGS: 3 17:04:38 -10.708463 0.5252 BFGS: 4 17:04:38 -10.735667 0.4818 BFGS: 5 17:04:38 -10.760327 0.4506 BFGS: 6 17:04:38 -10.783312 0.4304 BFGS: 7 17:04:38 -10.805284 0.4186 BFGS: 8 17:04:38 -10.826504 0.4043 BFGS: 9 17:04:38 -10.846097 0.3688 BFGS: 10 17:04:38 -10.863793 0.3363 BFGS: 11 17:04:38 -10.879737 0.3055 BFGS: 12 17:04:38 -10.894019 0.2769 BFGS: 13 17:04:38 -10.906718 0.2466 BFGS: 14 17:04:38 -10.917619 0.2142 BFGS: 15 17:04:38 -10.926794 0.1835 BFGS: 16 17:04:38 -10.934359 0.1542 BFGS: 17 17:04:38 -10.940437 0.1263 BFGS: 18 17:04:38 -10.945101 0.1166 BFGS: 19 17:04:38 -10.948557 0.1099 BFGS: 20 17:04:38 -10.951213 0.1256 BFGS: 21 17:04:38 -10.953841 0.1409 BFGS: 22 17:04:38 -10.957657 0.1549 BFGS: 23 17:04:38 -10.964007 0.1665 BFGS: 24 17:04:38 -10.974855 0.1746 BFGS: 25 17:04:38 -10.984763 0.1718 BFGS: 26 17:04:38 -10.990390 0.1584 BFGS: 27 17:04:38 -10.993375 0.1420 BFGS: 28 17:04:38 -10.996333 0.1209 BFGS: 29 17:04:38 -10.999820 0.1014 BFGS: 30 17:04:38 -11.008808 0.1091 BFGS: 31 17:04:38 -11.017351 0.0967 BFGS: 32 17:04:38 -11.022715 0.0771 BFGS: 33 17:04:38 -11.026351 0.0558 BFGS: 34 17:04:38 -11.028707 0.0342 BFGS: 35 17:04:38 -11.029897 0.0124 BFGS: 36 17:04:38 -11.030087 0.0094 BFGS: 37 17:04:38 -11.030096 0.0093 BFGS: 38 17:04:38 -11.030113 0.0093 BFGS: 39 17:04:38 -11.030134 0.0098 BFGS: 40 17:04:38 -11.030239 0.0129 BFGS: 41 17:04:38 -11.030529 0.0216 BFGS: 42 17:04:38 -11.031888 0.0612 BFGS: 43 17:04:38 -11.033226 0.1021 BFGS: 44 17:04:38 -11.033844 0.1474 BFGS: 45 17:04:38 -11.034037 0.1419 BFGS: 46 17:04:38 -11.034382 0.1388 BFGS: 47 17:04:38 -11.035412 0.1352 BFGS: 48 17:04:38 -11.038006 0.1516 BFGS: 49 17:04:38 -11.042905 0.1738 BFGS: 50 17:04:38 -11.049801 0.1750 BFGS: 51 17:04:38 -11.060973 0.1440 BFGS: 52 17:04:38 -11.070786 0.1669 BFGS: 53 17:04:38 -11.078676 0.1768 BFGS: 54 17:04:38 -11.082821 0.1781 BFGS: 55 17:04:38 -11.084896 0.1572 BFGS: 56 17:04:38 -11.085913 0.1439 BFGS: 57 17:04:38 -11.089757 0.1391 BFGS: 58 17:04:38 -11.095548 0.1380 BFGS: 59 17:04:38 -11.103547 0.1238 BFGS: 60 17:04:38 -11.110729 0.1015 BFGS: 61 17:04:38 -11.116131 0.0748 BFGS: 62 17:04:38 -11.119874 0.0436 BFGS: 63 17:04:38 -11.121634 0.0104 BFGS: 64 17:04:38 -11.121747 0.0052 BFGS: 65 17:04:38 -11.121765 0.0014 BFGS: 66 17:04:38 -11.121768 0.0004 BFGS: 67 17:04:38 -11.121768 0.0001 BFGS: 68 17:04:38 -11.121768 0.0000 BFGS: 69 17:04:38 -11.121768 0.0000 BFGS: 70 17:04:38 -11.121768 0.0000 BFGS: 71 17:04:38 -11.121768 0.0000 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