element(s): ['O', 'V'] AFLOW prototype label: AB8_tP18_136_a_2fi Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0337', '0.33233337', '0.15563843', '0.38081249', '0.62755526', '0.11243537'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.15563843 0.15563843 0. ] [0.38081249 0.38081249 0. ] [0.62755526 0.11243537 0. ]] spacegroup = 136 cell = [[9.0337, 0, 0], [0, 9.0337, 0], [0, 0, 3.0022]] ========================================= Step Time Energy fmax BFGS: 0 09:31:40 -102.174272 1.9605 BFGS: 1 09:31:40 -102.585610 1.9140 BFGS: 2 09:31:40 -103.068721 1.7971 BFGS: 3 09:31:40 -103.375386 1.6375 BFGS: 4 09:31:40 -103.587312 1.4593 BFGS: 5 09:31:40 -103.763391 1.2898 BFGS: 6 09:31:40 -103.926611 1.3219 BFGS: 7 09:31:40 -104.079251 1.3237 BFGS: 8 09:31:40 -104.219294 1.2234 BFGS: 9 09:31:40 -104.343201 1.0604 BFGS: 10 09:31:40 -104.448678 0.8548 BFGS: 11 09:31:40 -104.532789 0.6301 BFGS: 12 09:31:40 -104.594680 0.3811 BFGS: 13 09:31:40 -104.632149 0.2040 BFGS: 14 09:31:40 -104.643323 0.1821 BFGS: 15 09:31:40 -104.648077 0.1901 BFGS: 16 09:31:40 -104.654670 0.1724 BFGS: 17 09:31:40 -104.659064 0.1501 BFGS: 18 09:31:40 -104.664611 0.1281 BFGS: 19 09:31:40 -104.668533 0.1295 BFGS: 20 09:31:40 -104.671054 0.1462 BFGS: 21 09:31:40 -104.672519 0.1579 BFGS: 22 09:31:40 -104.674206 0.1589 BFGS: 23 09:31:40 -104.677090 0.1387 BFGS: 24 09:31:40 -104.680512 0.0946 BFGS: 25 09:31:40 -104.683026 0.0860 BFGS: 26 09:31:40 -104.684040 0.0406 BFGS: 27 09:31:40 -104.684331 0.0233 BFGS: 28 09:31:41 -104.684416 0.0103 BFGS: 29 09:31:41 -104.684437 0.0051 BFGS: 30 09:31:41 -104.684439 0.0017 BFGS: 31 09:31:41 -104.684439 0.0003 BFGS: 32 09:31:41 -104.684439 0.0001 BFGS: 33 09:31:41 -104.684439 0.0000 BFGS: 34 09:31:41 -104.684439 0.0000 BFGS: 35 09:31:41 -104.684439 0.0000 BFGS: 36 09:31:41 -104.684439 0.0000 BFGS: 37 09:31:41 -104.684439 0.0000 Minimization converged after 37 steps. Maximum force component: 1.2440595779233407e-09 eV/Angstrom Maximum stress component: 4.697562008781499e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.52910263e-01 1.52910263e-01 3.12769178e-33] [8.47089737e-01 8.47089737e-01 0.00000000e+00] [3.47089737e-01 6.52910263e-01 5.00000000e-01] [6.52910263e-01 3.47089737e-01 5.00000000e-01] [3.88421180e-01 3.88421180e-01 0.00000000e+00] [6.11578820e-01 6.11578820e-01 0.00000000e+00] [1.11578820e-01 8.88421180e-01 5.00000000e-01] [8.88421180e-01 1.11578820e-01 5.00000000e-01] [6.37386380e-01 1.07029847e-01 0.00000000e+00] [3.62613620e-01 8.92970153e-01 0.00000000e+00] [3.92970153e-01 1.37386380e-01 5.00000000e-01] [6.07029847e-01 8.62613620e-01 5.00000000e-01] [8.62613620e-01 6.07029847e-01 5.00000000e-01] [1.37386380e-01 3.92970153e-01 5.00000000e-01] [1.07029847e-01 6.37386380e-01 0.00000000e+00] [8.92970153e-01 3.62613620e-01 1.04256393e-33]] cellpar = Cell([[8.657228208131666, -6.599446749865039e-38, -6.010357534265327e-32], [-7.321134654539168e-36, 8.657228208131665, -2.6414772739308287e-17], [3.0713743553259796e-32, -8.739502088600727e-18, 2.9556824553785828]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.24405958e-09 1.24405958e-09 -3.79585131e-27] [-1.24405958e-09 -1.24405958e-09 3.79585131e-27] [-1.24405958e-09 1.24405958e-09 -3.79585131e-27] [ 1.24405958e-09 -1.24405958e-09 3.79585131e-27] [ 3.35484724e-10 3.35484724e-10 -1.02377044e-27] [-3.35484724e-10 -3.35484724e-10 1.02377044e-27] [-3.35484724e-10 3.35484724e-10 -1.02391617e-27] [ 3.35484724e-10 -3.35484724e-10 1.02391617e-27] [ 8.90391749e-10 1.12979390e-09 -3.44727889e-27] [-8.90391749e-10 -1.12979390e-09 3.44720602e-27] [-1.12979390e-09 8.90391749e-10 -2.71689237e-27] [ 1.12979390e-09 -8.90391749e-10 2.71674664e-27] [-8.90391749e-10 1.12979390e-09 -3.44720602e-27] [ 8.90391749e-10 -1.12979390e-09 3.44720602e-27] [ 1.12979390e-09 8.90391749e-10 -2.71674664e-27] [-1.12979390e-09 -8.90391749e-10 2.71681951e-27]] stress = [-2.66626063e-11 -2.66626063e-11 4.69756201e-11 -8.11152163e-28 3.33961482e-43 -2.53224694e-59] energy per atom = -5.803904202182461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0