element(s): ['H'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['4.651', '0.79916147'] Parameter values for parameter set 1: ['3.302', '1.6282556'] Parameter values for parameter set 2: ['3.446', '1.6268717'] Parameter values for parameter set 3: ['3.5577', '1.6337803'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]] ========================================= Step Time Energy fmax BFGS: 0 15:47:50 -0.020063 0.012816 BFGS: 1 15:47:50 -0.020069 0.012816 BFGS: 2 15:47:50 -0.021630 0.012537 BFGS: 3 15:47:50 -0.023155 0.011761 BFGS: 4 15:47:50 -0.024581 0.010308 BFGS: 5 15:47:50 -0.025825 0.008495 BFGS: 6 15:47:50 -0.026775 0.006340 BFGS: 7 15:47:50 -0.027280 0.003109 BFGS: 8 15:47:50 -0.027314 0.003626 BFGS: 9 15:47:50 -0.027317 0.002990 BFGS: 10 15:47:50 -0.027317 0.003000 BFGS: 11 15:47:50 -0.027366 0.004513 BFGS: 12 15:47:50 -0.027442 0.005995 BFGS: 13 15:47:50 -0.027641 0.008734 BFGS: 14 15:47:50 -0.027893 0.012060 BFGS: 15 15:47:50 -0.028338 0.014831 BFGS: 16 15:47:50 -0.028965 0.016560 BFGS: 17 15:47:50 -0.029739 0.017664 BFGS: 18 15:47:50 -0.030629 0.018368 BFGS: 19 15:47:50 -0.031610 0.018774 BFGS: 20 15:47:50 -0.032655 0.018921 BFGS: 21 15:47:50 -0.033726 0.018808 BFGS: 22 15:47:50 -0.034773 0.018413 BFGS: 23 15:47:50 -0.035727 0.017559 BFGS: 24 15:47:50 -0.036529 0.016093 BFGS: 25 15:47:50 -0.037157 0.013942 BFGS: 26 15:47:50 -0.037638 0.011155 BFGS: 27 15:47:50 -0.038017 0.007921 BFGS: 28 15:47:50 -0.038311 0.004891 BFGS: 29 15:47:50 -0.038486 0.002081 BFGS: 30 15:47:50 -0.038507 0.000442 BFGS: 31 15:47:50 -0.038508 0.000069 BFGS: 32 15:47:50 -0.038508 0.000012 BFGS: 33 15:47:50 -0.038508 0.000001 BFGS: 34 15:47:50 -0.038508 0.000000 BFGS: 35 15:47:50 -0.038508 0.000000 Minimization converged after 35 steps. Maximum force component: 3.035748854950011e-34 eV/Angstrom Maximum stress component: 1.103929345449127e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.8960891819965666, 3.0125458956869195e-17, -3.873398153134702e-37], [-1.4480445909982833, 2.5080868032343187, -5.1852882169368486e-37], [-1.807286877794966e-35, -5.044426091147086e-35, 4.728752772857293]]) forces = [[ 9.29610813e-35 9.66992058e-52 3.03574885e-34] [-9.29610813e-35 -9.66992058e-52 -3.03574885e-34]] stress = [ 1.10392935e-10 1.10392935e-10 -4.53338541e-11 -9.61314416e-47 -2.09335958e-47 4.50719552e-26] energy per atom = -0.01925402537968977 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]] ========================================= Step Time Energy fmax BFGS: 0 15:47:51 -0.030651 0.015723 BFGS: 1 15:47:51 -0.030662 0.015721 BFGS: 2 15:47:51 -0.032960 0.014933 BFGS: 3 15:47:51 -0.035077 0.013278 BFGS: 4 15:47:51 -0.036859 0.010425 BFGS: 5 15:47:51 -0.038096 0.005936 BFGS: 6 15:47:51 -0.038501 0.001078 BFGS: 7 15:47:51 -0.038507 0.000250 BFGS: 8 15:47:51 -0.038508 0.000199 BFGS: 9 15:47:51 -0.038508 0.000202 BFGS: 10 15:47:51 -0.038508 0.000213 BFGS: 11 15:47:51 -0.038508 0.000224 BFGS: 12 15:47:51 -0.038508 0.000232 BFGS: 13 15:47:51 -0.038508 0.000222 BFGS: 14 15:47:51 -0.038508 0.000166 BFGS: 15 15:47:51 -0.038508 0.000072 BFGS: 16 15:47:51 -0.038508 0.000023 BFGS: 17 15:47:51 -0.038508 0.000003 BFGS: 18 15:47:51 -0.038508 0.000000 BFGS: 19 15:47:51 -0.038508 0.000000 BFGS: 20 15:47:51 -0.038508 0.000000 Minimization converged after 20 steps. Maximum force component: 6.071497768671021e-34 eV/Angstrom Maximum stress component: 2.77806491435499e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.896089157232839, 1.6606648548950148e-17, 5.251959291435699e-39], [-1.4480445786164196, 2.5080867817883044, -1.680833229265362e-38], [2.672742592917104e-40, 1.2345091260426814e-38, 4.728752818630764]]) forces = [[ 4.18324862e-34 -2.41519972e-34 6.07149777e-34] [-4.18324862e-34 2.41519972e-34 -6.07149777e-34]] stress = [ 2.77806491e-11 2.77806491e-11 1.68173899e-11 1.35322517e-36 2.34385475e-36 -1.21845953e-26] energy per atom = -0.01925402537968981 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]] ========================================= Step Time Energy fmax BFGS: 0 15:47:52 -0.026541 0.016414 BFGS: 1 15:47:52 -0.026553 0.016416 BFGS: 2 15:47:52 -0.029026 0.016588 BFGS: 3 15:47:52 -0.031485 0.016210 BFGS: 4 15:47:52 -0.033828 0.015037 BFGS: 5 15:47:52 -0.035914 0.012744 BFGS: 6 15:47:52 -0.037542 0.008887 BFGS: 7 15:47:52 -0.038435 0.002875 BFGS: 8 15:47:52 -0.038500 0.001229 BFGS: 9 15:47:52 -0.038507 0.000246 BFGS: 10 15:47:52 -0.038507 0.000306 BFGS: 11 15:47:52 -0.038507 0.000309 BFGS: 12 15:47:52 -0.038507 0.000334 BFGS: 13 15:47:52 -0.038507 0.000347 BFGS: 14 15:47:52 -0.038508 0.000334 BFGS: 15 15:47:52 -0.038508 0.000251 BFGS: 16 15:47:52 -0.038508 0.000107 BFGS: 17 15:47:52 -0.038508 0.000033 BFGS: 18 15:47:52 -0.038508 0.000005 BFGS: 19 15:47:52 -0.038508 0.000001 BFGS: 20 15:47:52 -0.038508 0.000000 BFGS: 21 15:47:52 -0.038508 0.000000 Minimization converged after 21 steps. Maximum force component: 2.0916243119860703e-34 eV/Angstrom Maximum stress component: 3.343839331178439e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.8960891584960917, -1.8913894769856576e-17, 1.0041233159798287e-37], [-1.4480445792480459, 2.5080867828823123, 1.5578773597334965e-38], [4.1703423345123794e-38, 7.308835096946601e-38, 4.728752819709714]]) forces = [[ 2.09162431e-34 -1.20759986e-34 4.08458724e-72] [-9.29610805e-35 4.02533287e-35 -2.16730873e-72]] stress = [ 3.34383933e-11 3.34383933e-11 2.08326580e-11 -3.38306292e-37 5.85963687e-37 -5.79745821e-27] energy per atom = -0.019254025379689822 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]] ========================================= Step Time Energy fmax BFGS: 0 15:47:53 -0.023282 0.016150 BFGS: 1 15:47:53 -0.023293 0.016154 BFGS: 2 15:47:53 -0.025763 0.016834 BFGS: 3 15:47:53 -0.028309 0.017150 BFGS: 4 15:47:53 -0.030863 0.016916 BFGS: 5 15:47:53 -0.033325 0.015876 BFGS: 6 15:47:53 -0.035550 0.013680 BFGS: 7 15:47:53 -0.037331 0.009851 BFGS: 8 15:47:53 -0.038378 0.003741 BFGS: 9 15:47:53 -0.038491 0.001482 BFGS: 10 15:47:53 -0.038508 0.000141 BFGS: 11 15:47:53 -0.038508 0.000012 BFGS: 12 15:47:53 -0.038508 0.000008 BFGS: 13 15:47:53 -0.038508 0.000008 BFGS: 14 15:47:53 -0.038508 0.000002 BFGS: 15 15:47:53 -0.038508 0.000000 BFGS: 16 15:47:53 -0.038508 0.000000 BFGS: 17 15:47:53 -0.038508 0.000000 Minimization converged after 17 steps. Maximum force component: 1.5178744299543898e-34 eV/Angstrom Maximum stress component: 6.226065562976394e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.896089157963244, -4.539950609568835e-17, 5.6499199347720394e-36], [-1.448044578981622, 2.5080867824208526, 9.52067902605969e-36], [1.8042858271451795e-35, 1.8281268758714074e-35, 4.728752780581512]]) forces = [[-9.29610805e-35 -8.05066573e-35 -1.51787443e-34] [ 6.97208104e-35 1.20759986e-34 1.51787443e-34]] stress = [ 1.46999493e-11 1.46999493e-11 -6.22606556e-11 -1.55620896e-35 1.17192738e-36 -4.32728696e-27] energy per atom = -0.019254025379689836 =============================================== Parameter sets [0, 1, 2, 3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0