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 15:26:53 -45.073044 8.388319 BFGS: 1 15:26:53 -47.232449 6.527113 BFGS: 2 15:26:53 -48.895996 5.952587 BFGS: 3 15:26:53 -50.034935 5.440373 BFGS: 4 15:26:54 -50.871975 4.894313 BFGS: 5 15:26:54 -51.512302 4.335119 BFGS: 6 15:26:54 -52.013510 3.770664 BFGS: 7 15:26:54 -52.410003 3.202909 BFGS: 8 15:26:54 -52.723266 2.630768 BFGS: 9 15:26:54 -52.966921 2.051835 BFGS: 10 15:26:54 -53.149543 1.479345 BFGS: 11 15:26:54 -53.276386 0.987558 BFGS: 12 15:26:54 -53.348983 0.527633 BFGS: 13 15:26:54 -53.378316 0.529273 BFGS: 14 15:26:54 -53.386378 0.468720 BFGS: 15 15:26:54 -53.398690 0.218612 BFGS: 16 15:26:54 -53.400690 0.175723 BFGS: 17 15:26:54 -53.404178 0.103443 BFGS: 18 15:26:54 -53.405080 0.053432 BFGS: 19 15:26:54 -53.405312 0.035479 BFGS: 20 15:26:55 -53.405365 0.027160 BFGS: 21 15:26:55 -53.405445 0.021863 BFGS: 22 15:26:55 -53.405531 0.029797 BFGS: 23 15:26:55 -53.405644 0.035644 BFGS: 24 15:26:55 -53.405751 0.031064 BFGS: 25 15:26:55 -53.405826 0.019337 BFGS: 26 15:26:55 -53.405857 0.014544 BFGS: 27 15:26:55 -53.405869 0.009322 BFGS: 28 15:26:55 -53.405875 0.008816 BFGS: 29 15:26:55 -53.405878 0.006941 BFGS: 30 15:26:55 -53.405875 0.003973 BFGS: 31 15:26:55 -53.405871 0.001355 BFGS: 32 15:26:55 -53.405869 0.000226 BFGS: 33 15:26:55 -53.405869 0.000019 BFGS: 34 15:26:55 -53.405869 0.000003 BFGS: 35 15:26:56 -53.405869 0.000000 BFGS: 36 15:26:56 -53.405869 0.000000 BFGS: 37 15:26:56 -53.405869 0.000000 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