element(s): ['H', 'V'] AFLOW prototype label: AB2_mC6_12_a_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4855', '0.6551555', '1.5098428', '138.2364', '0.99357027', '0.26479143'] model name: MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.99357027 0. 0.26479143]] spacegroup = 12 cell = [[4.4855, 0, 0], [0, 2.9387, 0], [-5.051528400303, 0, 4.5108161768057]] ========================================= Step Time Energy fmax BFGS: 0 13:22:03 -26.457803 2.517061 BFGS: 1 13:22:03 -26.813654 2.052934 BFGS: 2 13:22:03 -27.193722 1.327388 BFGS: 3 13:22:03 -27.421635 0.712678 BFGS: 4 13:22:03 -27.487141 0.514359 BFGS: 5 13:22:03 -27.501636 0.494609 BFGS: 6 13:22:03 -27.571540 0.396108 BFGS: 7 13:22:03 -27.627192 0.319881 BFGS: 8 13:22:03 -27.667437 0.368085 BFGS: 9 13:22:03 -27.691969 0.432325 BFGS: 10 13:22:03 -27.702665 0.494553 BFGS: 11 13:22:03 -27.708340 0.495695 BFGS: 12 13:22:03 -27.725929 0.471002 BFGS: 13 13:22:03 -27.743145 0.433748 BFGS: 14 13:22:03 -27.759222 0.391600 BFGS: 15 13:22:03 -27.773563 0.350204 BFGS: 16 13:22:03 -27.785914 0.314011 BFGS: 17 13:22:03 -27.796329 0.286607 BFGS: 18 13:22:03 -27.805096 0.270474 BFGS: 19 13:22:03 -27.812695 0.272392 BFGS: 20 13:22:03 -27.819754 0.325588 BFGS: 21 13:22:03 -27.826949 0.372157 BFGS: 22 13:22:03 -27.834856 0.410640 BFGS: 23 13:22:03 -27.843850 0.439828 BFGS: 24 13:22:03 -27.854119 0.458676 BFGS: 25 13:22:03 -27.865739 0.466040 BFGS: 26 13:22:03 -27.878747 0.460624 BFGS: 27 13:22:03 -27.893158 0.440865 BFGS: 28 13:22:03 -27.908832 0.404141 BFGS: 29 13:22:03 -27.925274 0.346096 BFGS: 30 13:22:03 -27.941173 0.287475 BFGS: 31 13:22:03 -27.953419 0.211556 BFGS: 32 13:22:03 -27.958217 0.147466 BFGS: 33 13:22:03 -27.961746 0.134792 BFGS: 34 13:22:03 -27.963654 0.158037 BFGS: 35 13:22:03 -27.965140 0.158107 BFGS: 36 13:22:03 -27.968418 0.144383 BFGS: 37 13:22:03 -27.973977 0.110074 BFGS: 38 13:22:03 -27.980313 0.069892 BFGS: 39 13:22:03 -27.984347 0.040103 BFGS: 40 13:22:03 -27.985687 0.032409 BFGS: 41 13:22:03 -27.985768 0.027425 BFGS: 42 13:22:03 -27.985795 0.024292 BFGS: 43 13:22:04 -27.985852 0.019020 BFGS: 44 13:22:04 -27.985969 0.014935 BFGS: 45 13:22:04 -27.986155 0.014444 BFGS: 46 13:22:04 -27.986319 0.009368 BFGS: 47 13:22:04 -27.986379 0.003437 BFGS: 48 13:22:04 -27.986386 0.000629 BFGS: 49 13:22:04 -27.986386 0.000078 BFGS: 50 13:22:04 -27.986386 0.000014 BFGS: 51 13:22:04 -27.986386 0.000004 BFGS: 52 13:22:04 -27.986386 0.000000 BFGS: 53 13:22:04 -27.986386 0.000000 BFGS: 54 13:22:04 -27.986386 0.000000 Minimization converged after 54 steps. Maximum force component: 1.2982670612117415e-09 eV/Angstrom Maximum stress component: 3.6943969816637005e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'V', 'V', 'V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 1. ] [0.95474446 0. 0.28807779] [0.04525554 0. 0.71192221] [0.45474446 0.5 0.28807779] [0.54525554 0.5 0.71192221]] cellpar = Cell([[4.444857725821929, 2.5241170925224437e-17, 0.2910139408497885], [1.229788796451017e-17, 2.571734130594431, 3.0902262378837954e-17], [-4.776024084548739, 1.7545596226936768e-17, 4.767119511899466]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.25315815e-10 8.22478919e-27 1.29826706e-09] [ 6.25315815e-10 -8.22479117e-27 -1.29826706e-09] [-6.25315815e-10 8.22479711e-27 1.29826706e-09] [ 6.25315815e-10 -8.22479711e-27 -1.29826706e-09]] stress = [-3.69344462e-10 -3.69439698e-10 -3.08137042e-10 -7.56972003e-28 2.68960123e-11 1.41320908e-27] energy per atom = -4.664397630773647 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mC6_12_a_i, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.