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 13:29:56 -26.457803 2.5171 BFGS: 1 13:29:56 -26.813654 2.0529 BFGS: 2 13:29:56 -27.193722 1.3274 BFGS: 3 13:29:56 -27.421635 0.7127 BFGS: 4 13:29:56 -27.487141 0.5144 BFGS: 5 13:29:56 -27.501636 0.4946 BFGS: 6 13:29:56 -27.571540 0.3961 BFGS: 7 13:29:56 -27.627192 0.3199 BFGS: 8 13:29:56 -27.667437 0.3681 BFGS: 9 13:29:56 -27.691969 0.4323 BFGS: 10 13:29:56 -27.702665 0.4946 BFGS: 11 13:29:56 -27.708340 0.4957 BFGS: 12 13:29:56 -27.725929 0.4710 BFGS: 13 13:29:56 -27.743145 0.4337 BFGS: 14 13:29:56 -27.759222 0.3916 BFGS: 15 13:29:56 -27.773563 0.3502 BFGS: 16 13:29:56 -27.785914 0.3140 BFGS: 17 13:29:56 -27.796329 0.2866 BFGS: 18 13:29:56 -27.805096 0.2705 BFGS: 19 13:29:56 -27.812695 0.2724 BFGS: 20 13:29:56 -27.819754 0.3256 BFGS: 21 13:29:56 -27.826949 0.3722 BFGS: 22 13:29:56 -27.834856 0.4106 BFGS: 23 13:29:56 -27.843850 0.4398 BFGS: 24 13:29:56 -27.854119 0.4587 BFGS: 25 13:29:56 -27.865739 0.4660 BFGS: 26 13:29:56 -27.878747 0.4606 BFGS: 27 13:29:56 -27.893158 0.4409 BFGS: 28 13:29:56 -27.908832 0.4041 BFGS: 29 13:29:56 -27.925274 0.3461 BFGS: 30 13:29:56 -27.941173 0.2875 BFGS: 31 13:29:56 -27.953419 0.2116 BFGS: 32 13:29:56 -27.958217 0.1475 BFGS: 33 13:29:56 -27.961746 0.1348 BFGS: 34 13:29:56 -27.963654 0.1580 BFGS: 35 13:29:56 -27.965140 0.1581 BFGS: 36 13:29:56 -27.968418 0.1444 BFGS: 37 13:29:56 -27.973977 0.1101 BFGS: 38 13:29:56 -27.980313 0.0699 BFGS: 39 13:29:56 -27.984347 0.0401 BFGS: 40 13:29:56 -27.985687 0.0324 BFGS: 41 13:29:56 -27.985768 0.0274 BFGS: 42 13:29:56 -27.985795 0.0243 BFGS: 43 13:29:56 -27.985852 0.0190 BFGS: 44 13:29:56 -27.985969 0.0149 BFGS: 45 13:29:56 -27.986155 0.0144 BFGS: 46 13:29:56 -27.986319 0.0094 BFGS: 47 13:29:56 -27.986379 0.0034 BFGS: 48 13:29:56 -27.986386 0.0006 BFGS: 49 13:29:56 -27.986386 0.0001 BFGS: 50 13:29:56 -27.986386 0.0000 BFGS: 51 13:29:56 -27.986386 0.0000 BFGS: 52 13:29:56 -27.986386 0.0000 BFGS: 53 13:29:56 -27.986386 0.0000 BFGS: 54 13:29:56 -27.986386 0.0000 Minimization converged after 54 steps. Maximum force component: 1.2982550465711568e-09 eV/Angstrom Maximum stress component: 3.694397894623649e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [9.54744457e-01 1.91714244e-32 2.88077790e-01] [4.52555433e-02 0.00000000e+00 7.11922210e-01] [4.54744457e-01 5.00000000e-01 2.88077790e-01] [5.45255543e-01 5.00000000e-01 7.11922210e-01]] cellpar = Cell([[4.4448577258219295, 3.203887912452476e-17, 0.29101394084980753], [1.5319804067721057e-17, 2.57173413059443, 4.3578755760713374e-17], [-4.776024084548766, 2.763944478593905e-17, 4.7671195118994465]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.25310019e-10 1.18550692e-26 1.29825505e-09] [ 6.25310019e-10 -1.18550771e-26 -1.29825505e-09] [-6.25310019e-10 1.18550692e-26 1.29825505e-09] [ 6.25310019e-10 -1.18550692e-26 -1.29825505e-09]] stress = [-3.69343972e-10 -3.69439789e-10 -3.08136277e-10 -8.29750885e-26 2.68955955e-11 1.76046818e-27] energy per atom = -4.664397630773646 =============================================== 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.