element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 16:19:50 -0.023263 0.009925 BFGS: 1 16:19:50 -0.023267 0.009927 BFGS: 2 16:19:50 -0.024904 0.010583 BFGS: 3 16:19:50 -0.026606 0.011230 BFGS: 4 16:19:50 -0.028363 0.011851 BFGS: 5 16:19:50 -0.030156 0.012428 BFGS: 6 16:19:50 -0.031967 0.012936 BFGS: 7 16:19:50 -0.033768 0.013347 BFGS: 8 16:19:50 -0.035524 0.013625 BFGS: 9 16:19:50 -0.037196 0.013727 BFGS: 10 16:19:50 -0.038733 0.013602 BFGS: 11 16:19:50 -0.040073 0.013188 BFGS: 12 16:19:50 -0.041144 0.012413 BFGS: 13 16:19:50 -0.041861 0.011192 BFGS: 14 16:19:50 -0.042129 0.014028 BFGS: 15 16:19:50 -0.042144 0.014047 BFGS: 16 16:19:50 -0.043551 0.015102 BFGS: 17 16:19:50 -0.045033 0.015970 BFGS: 18 16:19:50 -0.046562 0.016646 BFGS: 19 16:19:50 -0.048121 0.017086 BFGS: 20 16:19:50 -0.049690 0.019854 BFGS: 21 16:19:50 -0.051249 0.023572 BFGS: 22 16:19:50 -0.052772 0.027666 BFGS: 23 16:19:50 -0.054229 0.032142 BFGS: 24 16:19:50 -0.055586 0.036986 BFGS: 25 16:19:50 -0.056811 0.042123 BFGS: 26 16:19:50 -0.057896 0.047244 BFGS: 27 16:19:50 -0.058562 0.044525 BFGS: 28 16:19:50 -0.059223 0.036640 BFGS: 29 16:19:50 -0.059278 0.034886 BFGS: 30 16:19:50 -0.059341 0.033299 BFGS: 31 16:19:50 -0.059496 0.030640 BFGS: 32 16:19:50 -0.059871 0.026328 BFGS: 33 16:19:50 -0.060615 0.020716 BFGS: 34 16:19:50 -0.061597 0.017300 BFGS: 35 16:19:50 -0.062817 0.016451 BFGS: 36 16:19:50 -0.064218 0.014456 BFGS: 37 16:19:50 -0.065660 0.010664 BFGS: 38 16:19:50 -0.066651 0.005454 BFGS: 39 16:19:50 -0.067088 0.002098 BFGS: 40 16:19:50 -0.067148 0.001392 BFGS: 41 16:19:50 -0.067159 0.000672 BFGS: 42 16:19:50 -0.067162 0.000243 BFGS: 43 16:19:50 -0.067163 0.000031 BFGS: 44 16:19:50 -0.067163 0.000005 BFGS: 45 16:19:50 -0.067163 0.000000 BFGS: 46 16:19:50 -0.067163 0.000000 Minimization converged after 46 steps. Maximum force component: 1.416013252908398e-09 eV/Angstrom Maximum stress component: 1.7151611776792857e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61694324] [0.66666666 0.33333334 0.11694324] [0.66666666 0.33333334 0.38305676] [0.33333333 0.66666667 0.88305676]] cellpar = Cell([[2.5229902974684046, 7.595073510004543e-17, -1.9511257275069995e-35], [-1.2614951487342023, 2.184973691109296, -4.0068283344187677e-35], [1.711168813981388e-38, 1.834774240957096e-36, 9.01762152616167]]) forces = [[ 1.61970085e-34 -1.40270209e-34 -1.41601325e-09] [-3.64432692e-34 7.01351043e-35 -1.41601325e-09] [-1.61970085e-34 1.40270209e-34 1.41601325e-09] [ 3.64432692e-34 -7.01351043e-35 1.41601325e-09]] stress = [-6.79793837e-11 -6.79793837e-11 -1.71516118e-10 9.77467373e-36 5.64341051e-36 3.35106618e-26] energy per atom = -0.016790778601171886 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 16:19:51 -9.939988 1.514913 BFGS: 1 16:19:51 -9.991818 0.345270 BFGS: 2 16:19:51 -9.994756 0.015244 BFGS: 3 16:19:51 -9.994764 0.015250 BFGS: 4 16:19:51 -9.994807 0.022741 BFGS: 5 16:19:51 -9.994898 0.051153 BFGS: 6 16:19:52 -9.995156 0.101078 BFGS: 7 16:19:52 -9.995790 0.175767 BFGS: 8 16:19:52 -9.996675 0.229945 BFGS: 9 16:19:52 -9.997648 0.260424 BFGS: 10 16:19:52 -9.998689 0.275412 BFGS: 11 16:19:52 -9.999768 0.278178 BFGS: 12 16:19:52 -10.000854 0.269724 BFGS: 13 16:19:52 -10.001915 0.249517 BFGS: 14 16:19:52 -10.002911 0.215259 BFGS: 15 16:19:52 -10.003789 0.161235 BFGS: 16 16:19:52 -10.004442 0.071992 BFGS: 17 16:19:52 -10.004613 0.048850 BFGS: 18 16:19:52 -10.004677 0.036300 BFGS: 19 16:19:52 -10.004734 0.034327 BFGS: 20 16:19:52 -10.004879 0.056061 BFGS: 21 16:19:52 -10.005245 0.088502 BFGS: 22 16:19:52 -10.006258 0.139977 BFGS: 23 16:19:52 -10.007573 0.172464 BFGS: 24 16:19:52 -10.009041 0.191976 BFGS: 25 16:19:52 -10.010567 0.203077 BFGS: 26 16:19:52 -10.012213 0.210039 BFGS: 27 16:19:52 -10.014000 0.210283 BFGS: 28 16:19:52 -10.015924 0.205451 BFGS: 29 16:19:52 -10.017969 0.197840 BFGS: 30 16:19:52 -10.020105 0.189193 BFGS: 31 16:19:52 -10.022280 0.181277 BFGS: 32 16:19:52 -10.024374 0.163729 BFGS: 33 16:19:52 -10.026393 0.149161 BFGS: 34 16:19:52 -10.028123 0.109571 BFGS: 35 16:19:52 -10.029706 0.105990 BFGS: 36 16:19:52 -10.030741 0.026967 BFGS: 37 16:19:52 -10.031485 0.015319 BFGS: 38 16:19:53 -10.031650 0.069694 BFGS: 39 16:19:53 -10.031684 0.036553 BFGS: 40 16:19:53 -10.031719 0.021276 BFGS: 41 16:19:53 -10.031821 0.014626 BFGS: 42 16:19:53 -10.031866 0.014062 BFGS: 43 16:19:53 -10.031876 0.003027 BFGS: 44 16:19:53 -10.031876 0.000470 BFGS: 45 16:19:53 -10.031876 0.000005 BFGS: 46 16:19:53 -10.031876 0.000002 BFGS: 47 16:19:53 -10.031876 0.000000 BFGS: 48 16:19:53 -10.031876 0.000000 Minimization converged after 48 steps. Maximum force component: 1.900968972394897e-10 eV/Angstrom Maximum stress component: 4.5684399911555146e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.675275 ] [0.66666666 0.33333334 0.175275 ] [0.66666666 0.33333334 0.324725 ] [0.33333333 0.66666667 0.824725 ]] cellpar = Cell([[2.5244515232123956, -3.1808698949450842e-18, 3.31070863444584e-37], [-1.2622257616061978, 2.1862391497242553, 1.5855680009065068e-36], [-3.820158420824052e-37, 2.389957084294264e-35, 5.259162135955324]]) forces = [[ 8.10319464e-35 4.21054344e-34 -1.90096897e-10] [ 1.29651114e-33 -1.12281159e-33 -1.90096897e-10] [ 2.51199034e-33 -4.21054344e-34 1.90096897e-10] [-1.13444725e-33 8.42108689e-34 1.90096897e-10]] stress = [-1.01812399e-12 -1.01812399e-12 -4.56843999e-12 -1.77475148e-46 -6.38243369e-47 3.47980882e-28] energy per atom = -2.5079689309196964 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1