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 13:21:30 -45.073044 8.388319 BFGS: 1 13:21:30 -47.232449 6.527113 BFGS: 2 13:21:31 -48.895996 5.952587 BFGS: 3 13:21:31 -50.034935 5.440373 BFGS: 4 13:21:31 -50.871975 4.894313 BFGS: 5 13:21:31 -51.512302 4.335119 BFGS: 6 13:21:31 -52.013510 3.770664 BFGS: 7 13:21:31 -52.410003 3.202909 BFGS: 8 13:21:31 -52.723266 2.630768 BFGS: 9 13:21:31 -52.966921 2.051835 BFGS: 10 13:21:31 -53.149543 1.479345 BFGS: 11 13:21:31 -53.276386 0.987558 BFGS: 12 13:21:31 -53.348983 0.527633 BFGS: 13 13:21:31 -53.378316 0.529273 BFGS: 14 13:21:31 -53.386378 0.468720 BFGS: 15 13:21:31 -53.398690 0.218612 BFGS: 16 13:21:31 -53.400690 0.175723 BFGS: 17 13:21:31 -53.404178 0.103443 BFGS: 18 13:21:31 -53.405080 0.053432 BFGS: 19 13:21:31 -53.405312 0.035479 BFGS: 20 13:21:32 -53.405365 0.027160 BFGS: 21 13:21:32 -53.405445 0.021863 BFGS: 22 13:21:32 -53.405531 0.029797 BFGS: 23 13:21:32 -53.405644 0.035644 BFGS: 24 13:21:32 -53.405751 0.031064 BFGS: 25 13:21:32 -53.405826 0.019337 BFGS: 26 13:21:32 -53.405857 0.014544 BFGS: 27 13:21:32 -53.405869 0.009322 BFGS: 28 13:21:32 -53.405875 0.008816 BFGS: 29 13:21:32 -53.405878 0.006941 BFGS: 30 13:21:32 -53.405875 0.003973 BFGS: 31 13:21:32 -53.405871 0.001355 BFGS: 32 13:21:32 -53.405869 0.000226 BFGS: 33 13:21:32 -53.405869 0.000019 BFGS: 34 13:21:32 -53.405869 0.000003 BFGS: 35 13:21:32 -53.405869 0.000000 BFGS: 36 13:21:32 -53.405869 0.000000 BFGS: 37 13:21:33 -53.405869 0.000000 Minimization converged after 37 steps. Maximum force component: 2.7766292419886523e-09 eV/Angstrom Maximum stress component: 5.451493196404056e-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] [9.36933580e-01 5.26129037e-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([[4.338347023753948, -5.91335833519787e-19, -0.09001735141715228], [-3.879550051131517e-19, 2.635607356749055, 8.887768173048009e-18], [-4.974907096627005, 1.4453013889632428e-17, 4.142071140957165]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.16437471e-10 9.50383470e-27 2.77662924e-09] [ 5.16437471e-10 -9.50383470e-27 -2.77662924e-09] [-5.16437471e-10 9.50383470e-27 2.77662924e-09] [ 5.16437471e-10 -9.50383470e-27 -2.77662924e-09]] stress = [-5.45149320e-10 1.63570726e-10 -5.25442450e-10 -1.53792285e-25 1.15431332e-10 2.57233932e-26] energy per atom = -8.900978249530445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0