element(s): ['C'] AFLOW prototype label: A_oP16_62_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0.80509054 0.25 0.07436885] [0.18951676 0.25 0.70009446] [0.5207376 0.25 0.90843723] [0.46345886 0.25 0.56850299]] spacegroup = 62 cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]] ========================================= Step Time Energy fmax BFGS: 0 16:08:49 -124.882489 15.093789 BFGS: 1 16:08:50 -127.450360 10.381012 BFGS: 2 16:08:50 -128.986145 6.522035 BFGS: 3 16:08:50 -130.674371 6.194601 BFGS: 4 16:08:50 -132.182622 7.262926 BFGS: 5 16:08:50 -132.248703 6.041911 BFGS: 6 16:08:50 -132.759774 3.769733 BFGS: 7 16:08:50 -132.714290 6.634110 BFGS: 8 16:08:50 -132.902036 2.091585 BFGS: 9 16:08:50 -132.902946 2.352579 BFGS: 10 16:08:50 -132.928179 0.585611 BFGS: 11 16:08:50 -132.931417 0.402908 BFGS: 12 16:08:50 -132.935141 0.230565 BFGS: 13 16:08:51 -132.942157 0.398523 BFGS: 14 16:08:51 -132.948143 0.483073 BFGS: 15 16:08:51 -132.955060 0.400532 BFGS: 16 16:08:51 -132.959256 0.146634 BFGS: 17 16:08:51 -132.961517 0.093801 BFGS: 18 16:08:51 -132.962504 0.116413 BFGS: 19 16:08:51 -132.963279 0.080611 BFGS: 20 16:08:51 -132.963654 0.055417 BFGS: 21 16:08:51 -132.963839 0.038213 BFGS: 22 16:08:51 -132.963923 0.024025 BFGS: 23 16:08:51 -132.963945 0.010376 BFGS: 24 16:08:52 -132.963948 0.003722 BFGS: 25 16:08:52 -132.963948 0.004406 BFGS: 26 16:08:52 -132.963949 0.004648 BFGS: 27 16:08:52 -132.963950 0.005205 BFGS: 28 16:08:52 -132.963952 0.006598 BFGS: 29 16:08:52 -132.963954 0.004998 BFGS: 30 16:08:52 -132.963955 0.001758 BFGS: 31 16:08:52 -132.963955 0.000536 BFGS: 32 16:08:52 -132.963955 0.000183 BFGS: 33 16:08:52 -132.963955 0.000060 BFGS: 34 16:08:52 -132.963955 0.000010 BFGS: 35 16:08:53 -132.963955 0.000001 BFGS: 36 16:08:53 -132.963955 0.000000 BFGS: 37 16:08:53 -132.963955 0.000000 BFGS: 38 16:08:53 -132.963955 0.000000 Minimization converged after 38 steps. Maximum force component: 7.471310485409925e-09 eV/Angstrom Maximum stress component: 1.4883915881775246e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.7993784 0.25 0.08327234] [0.7006216 0.75 0.58327234] [0.2006216 0.75 0.91672766] [0.2993784 0.25 0.41672766] [0.19588869 0.25 0.70264193] [0.30411131 0.75 0.20264193] [0.80411131 0.75 0.29735807] [0.69588869 0.25 0.79735807] [0.52484291 0.25 0.9131576 ] [0.97515709 0.75 0.4131576 ] [0.47515709 0.75 0.0868424 ] [0.02484291 0.25 0.5868424 ] [0.46080474 0.25 0.56731165] [0.03919526 0.75 0.06731165] [0.53919526 0.75 0.43268835] [0.96080474 0.25 0.93268835]] cellpar = Cell([[9.094872938210157, 2.0361184860705401e-35, 0.0], [-3.562474371900675e-36, 2.5642214481488588, 0.0], [0.0, 0.0, 4.245510305001805]]) forces = [[ 1.66599498e-09 2.52851757e-31 7.47131049e-09] [-1.66599498e-09 5.05703513e-31 7.47131049e-09] [-1.66599498e-09 -7.58555270e-31 -7.47131049e-09] [ 1.66599498e-09 -2.52851757e-31 -7.47131049e-09] [-3.61730453e-09 5.05703513e-31 5.57894983e-09] [ 3.61730453e-09 8.09825566e-45 5.57894983e-09] [ 3.61730453e-09 2.52851757e-31 -5.57894983e-09] [-3.61730453e-09 -5.05703513e-31 -5.57894983e-09] [ 5.77485725e-09 1.29284858e-44 1.53349642e-10] [-5.77485725e-09 -1.29284858e-44 1.53349642e-10] [-5.77485725e-09 -1.29284858e-44 -1.53349642e-10] [ 5.77485725e-09 1.29284858e-44 -1.53349642e-10] [ 4.47318171e-09 1.00143543e-44 7.30026152e-09] [-4.47318171e-09 5.05703513e-31 7.30026152e-09] [-4.47318171e-09 -1.00143543e-44 -7.30026152e-09] [ 4.47318171e-09 -5.05703513e-31 -7.30026152e-09]] stress = [1.14244365e-09 4.46212693e-10 1.48839159e-09 0.00000000e+00 0.00000000e+00 8.45645375e-33] energy per atom = -8.202011140699804 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0