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: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 13:29:18 -45.073044 8.3883 BFGS: 1 13:29:18 -47.232449 6.5271 BFGS: 2 13:29:18 -48.895996 5.9526 BFGS: 3 13:29:18 -50.034935 5.4404 BFGS: 4 13:29:18 -50.871975 4.8943 BFGS: 5 13:29:18 -51.512302 4.3351 BFGS: 6 13:29:19 -52.013510 3.7707 BFGS: 7 13:29:19 -52.410003 3.2029 BFGS: 8 13:29:19 -52.723266 2.6308 BFGS: 9 13:29:19 -52.966921 2.0518 BFGS: 10 13:29:19 -53.149543 1.4793 BFGS: 11 13:29:19 -53.276386 0.9876 BFGS: 12 13:29:19 -53.348983 0.5276 BFGS: 13 13:29:19 -53.378316 0.5293 BFGS: 14 13:29:19 -53.386378 0.4687 BFGS: 15 13:29:19 -53.398690 0.2186 BFGS: 16 13:29:19 -53.400690 0.1757 BFGS: 17 13:29:19 -53.404178 0.1034 BFGS: 18 13:29:19 -53.405080 0.0534 BFGS: 19 13:29:19 -53.405312 0.0355 BFGS: 20 13:29:19 -53.405365 0.0272 BFGS: 21 13:29:19 -53.405445 0.0219 BFGS: 22 13:29:20 -53.405531 0.0298 BFGS: 23 13:29:20 -53.405644 0.0356 BFGS: 24 13:29:20 -53.405751 0.0311 BFGS: 25 13:29:20 -53.405826 0.0193 BFGS: 26 13:29:20 -53.405857 0.0145 BFGS: 27 13:29:20 -53.405869 0.0093 BFGS: 28 13:29:20 -53.405875 0.0088 BFGS: 29 13:29:20 -53.405878 0.0069 BFGS: 30 13:29:20 -53.405875 0.0040 BFGS: 31 13:29:20 -53.405871 0.0014 BFGS: 32 13:29:20 -53.405869 0.0002 BFGS: 33 13:29:20 -53.405869 0.0000 BFGS: 34 13:29:20 -53.405869 0.0000 BFGS: 35 13:29:20 -53.405869 0.0000 BFGS: 36 13:29:20 -53.405869 0.0000 BFGS: 37 13:29:20 -53.405869 0.0000 Minimization converged after 37 steps. Maximum force component: 2.776590794083991e-09 eV/Angstrom Maximum stress component: 5.451416993193087e-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 2.14754861e-16] [9.36933580e-01 1.16917564e-33 2.32711090e-01] [6.30664198e-02 0.00000000e+00 7.67288910e-01] [4.36933580e-01 5.00000000e-01 2.32711090e-01] [5.63066420e-01 5.00000000e-01 7.67288910e-01]] cellpar = Cell([[4.338347023753951, -4.666065937882597e-19, -0.0900173514171721], [-2.7623192815224915e-19, 2.635607356749054, 1.9763777120066728e-17], [-4.974907096626987, 3.1297157236056433e-17, 4.1420711409571975]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.16468028e-10 2.11221105e-26 2.77659079e-09] [ 5.16468028e-10 -2.11219805e-26 -2.77659079e-09] [-5.16468028e-10 2.11221105e-26 2.77659079e-09] [ 5.16468028e-10 -2.11220455e-26 -2.77659079e-09]] stress = [-5.45141699e-10 1.63574800e-10 -5.25435334e-10 2.54740912e-29 1.15434234e-10 -6.49753843e-29] energy per atom = -8.900978249530457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0