element(s): ['C', 'N'] AFLOW prototype label: A3B4_hP14_176_h_ch Parameter names: ['a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4505', '0.3756453', '0.17819633', '0.77310989', '0.32981532', '0.033098922'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N', 'N'] representative atom coordinates = [[0.17819633 0.77310989 0.25 ] [0.33333333 0.66666667 0.25 ] [0.32981532 0.03309892 0.25 ]] spacegroup = 176 cell = [[6.4505, 0, 0], [-3.22525, 5.5862968671115, 0], [0, 0, 2.4231]] ========================================= Step Time Energy fmax BFGS: 0 10:33:42 -73.585287 11.885868 BFGS: 1 10:33:43 -74.876304 11.801926 BFGS: 2 10:33:43 -76.132555 11.555670 BFGS: 3 10:33:43 -77.410508 11.453653 BFGS: 4 10:33:44 -78.729875 11.964344 BFGS: 5 10:33:44 -80.290466 15.044582 BFGS: 6 10:33:44 -81.985476 10.141014 BFGS: 7 10:33:45 -82.382184 0.946866 BFGS: 8 10:33:46 -82.421924 0.645514 BFGS: 9 10:33:46 -82.524856 1.820907 BFGS: 10 10:33:46 -82.557355 1.337622 BFGS: 11 10:33:46 -82.582740 0.486014 BFGS: 12 10:33:47 -82.591228 0.285592 BFGS: 13 10:33:47 -82.600419 0.420212 BFGS: 14 10:33:48 -82.605352 0.337263 BFGS: 15 10:33:48 -82.613032 0.149556 BFGS: 16 10:33:49 -82.616170 0.178212 BFGS: 17 10:33:50 -82.617927 0.145444 BFGS: 18 10:33:50 -82.618236 0.049040 BFGS: 19 10:33:51 -82.618241 0.009496 BFGS: 20 10:33:51 -82.618237 0.000550 BFGS: 21 10:33:51 -82.618237 0.000047 BFGS: 22 10:33:52 -82.618237 0.000006 BFGS: 23 10:33:52 -82.618237 0.000000 BFGS: 24 10:33:53 -82.618237 0.000000 BFGS: 25 10:33:53 -82.618237 0.000000 Minimization converged after 25 steps. Maximum force component: 3.428296692023536e-10 eV/Angstrom Maximum stress component: 1.8104230360579368e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.18108474 0.77805808 0.25 ] [0.22194192 0.40302666 0.25 ] [0.59697334 0.81891526 0.25 ] [0.81891526 0.22194192 0.75 ] [0.77805808 0.59697334 0.75 ] [0.40302666 0.18108474 0.75 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ] [0.33221149 0.04029575 0.25 ] [0.95970425 0.29191574 0.25 ] [0.70808426 0.66778851 0.25 ] [0.66778851 0.95970425 0.75 ] [0.04029575 0.70808426 0.75 ] [0.29191574 0.33221149 0.75 ]] cellpar = Cell([[6.52673180394182, -3.311286374875805e-14, -1.0234025850264404e-36], [-3.263365901970881, 5.652315545901466, 1.4401896150223032e-36], [6.419170375660723e-36, -9.111735465086002e-36, 2.52317226731721]]) forces = [[-1.24389709e-10 -7.04476343e-11 3.31738660e-31] [ 1.23204295e-10 -7.25008309e-11 -3.12281283e-47] [ 1.18541365e-12 1.42948465e-10 2.32958256e-47] [ 1.24389709e-10 7.04476343e-11 -3.31738660e-31] [-1.23204295e-10 7.25008309e-11 -6.63477320e-31] [-1.18541365e-12 -1.42948465e-10 -3.31738660e-31] [ 1.37298228e-28 -4.75615014e-29 1.03668331e-32] [-1.37298228e-28 4.75615014e-29 -1.03668331e-32] [-2.80923521e-10 -1.99085527e-10 -9.95215979e-31] [ 3.12874884e-10 -1.43744142e-10 3.31738660e-31] [-3.19513631e-11 3.42829669e-10 3.31738660e-31] [ 2.80923521e-10 1.99085527e-10 -1.13461220e-47] [-3.12874884e-10 1.43744142e-10 -4.97607990e-31] [ 3.19513631e-11 -3.42829669e-10 9.95215979e-31]] stress = [-1.64733688e-10 -1.64733688e-10 -1.81042304e-10 3.68753264e-32 6.38699389e-32 2.68580707e-26] energy per atom = -5.79745042977715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0