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_ShimLeeFleury_2011_VH__MO_072444764353_001 ==== 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 15:27:24 -26.457806 2.517039 BFGS: 1 15:27:24 -26.813654 2.052922 BFGS: 2 15:27:24 -27.193721 1.327385 BFGS: 3 15:27:24 -27.421635 0.712679 BFGS: 4 15:27:24 -27.487140 0.514359 BFGS: 5 15:27:24 -27.501636 0.494611 BFGS: 6 15:27:24 -27.571539 0.396113 BFGS: 7 15:27:24 -27.627192 0.319892 BFGS: 8 15:27:24 -27.667439 0.368118 BFGS: 9 15:27:24 -27.691971 0.432336 BFGS: 10 15:27:24 -27.702666 0.494534 BFGS: 11 15:27:24 -27.708342 0.495696 BFGS: 12 15:27:24 -27.725924 0.471045 BFGS: 13 15:27:24 -27.743135 0.433817 BFGS: 14 15:27:24 -27.759210 0.391678 BFGS: 15 15:27:24 -27.773551 0.350278 BFGS: 16 15:27:24 -27.785904 0.314072 BFGS: 17 15:27:24 -27.796321 0.286649 BFGS: 18 15:27:24 -27.805089 0.270498 BFGS: 19 15:27:24 -27.812690 0.272346 BFGS: 20 15:27:24 -27.819749 0.325576 BFGS: 21 15:27:24 -27.826946 0.372177 BFGS: 22 15:27:24 -27.834854 0.410688 BFGS: 23 15:27:24 -27.843849 0.439898 BFGS: 24 15:27:24 -27.854121 0.458763 BFGS: 25 15:27:24 -27.865742 0.466137 BFGS: 26 15:27:24 -27.878752 0.460725 BFGS: 27 15:27:24 -27.893165 0.440964 BFGS: 28 15:27:24 -27.908840 0.404229 BFGS: 29 15:27:25 -27.925281 0.346161 BFGS: 30 15:27:25 -27.941179 0.287436 BFGS: 31 15:27:25 -27.953421 0.211478 BFGS: 32 15:27:25 -27.958215 0.147437 BFGS: 33 15:27:25 -27.961745 0.134859 BFGS: 34 15:27:25 -27.963651 0.158055 BFGS: 35 15:27:25 -27.965139 0.158120 BFGS: 36 15:27:25 -27.968418 0.144389 BFGS: 37 15:27:25 -27.973980 0.110056 BFGS: 38 15:27:25 -27.980315 0.069884 BFGS: 39 15:27:25 -27.984348 0.040087 BFGS: 40 15:27:25 -27.985687 0.032412 BFGS: 41 15:27:25 -27.985768 0.027429 BFGS: 42 15:27:25 -27.985795 0.024294 BFGS: 43 15:27:25 -27.985852 0.019019 BFGS: 44 15:27:25 -27.985969 0.014939 BFGS: 45 15:27:25 -27.986155 0.014441 BFGS: 46 15:27:25 -27.986319 0.009362 BFGS: 47 15:27:25 -27.986379 0.003437 BFGS: 48 15:27:25 -27.986386 0.000629 BFGS: 49 15:27:25 -27.986386 0.000078 BFGS: 50 15:27:25 -27.986386 0.000014 BFGS: 51 15:27:25 -27.986386 0.000004 BFGS: 52 15:27:25 -27.986386 0.000000 BFGS: 53 15:27:25 -27.986386 0.000000 BFGS: 54 15:27:25 -27.986386 0.000000 Minimization converged after 54 steps. Maximum force component: 1.296326959933868e-09 eV/Angstrom Maximum stress component: 3.6913559339894147e-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([[4.444857703468295, 1.4973435315242565e-17, 0.2910143742874983], [8.333601220364506e-18, 2.5717341340649162, 2.6558792826534392e-17], [-4.776024555989325, 1.8952301236775342e-17, 4.767119061459765]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.24072478e-10 7.12179580e-27 1.29632696e-09] [ 6.24072478e-10 -7.12179580e-27 -1.29632696e-09] [-6.24072478e-10 7.12179580e-27 1.29632696e-09] [ 6.24072478e-10 -7.12179580e-27 -1.29632696e-09]] stress = [-3.68934360e-10 -3.69135593e-10 -3.07776690e-10 -5.12252142e-28 2.68154914e-11 9.56470187e-28] energy per atom = -4.664397630702026 =============================================== 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.