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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 14:33:44 -0.026765 0.009296 BFGS: 1 14:33:44 -0.026767 0.009296 BFGS: 2 14:33:44 -0.027763 0.009342 BFGS: 3 14:33:44 -0.028712 0.009321 BFGS: 4 14:33:44 -0.029607 0.009218 BFGS: 5 14:33:44 -0.030437 0.009018 BFGS: 6 14:33:44 -0.031191 0.008702 BFGS: 7 14:33:44 -0.031855 0.008248 BFGS: 8 14:33:44 -0.032410 0.007682 BFGS: 9 14:33:44 -0.032838 0.009443 BFGS: 10 14:33:44 -0.033116 0.011355 BFGS: 11 14:33:44 -0.033221 0.013427 BFGS: 12 14:33:44 -0.033233 0.013477 BFGS: 13 14:33:44 -0.033770 0.014517 BFGS: 14 14:33:44 -0.034421 0.015178 BFGS: 15 14:33:44 -0.035186 0.015399 BFGS: 16 14:33:44 -0.036071 0.015071 BFGS: 17 14:33:44 -0.037097 0.013995 BFGS: 18 14:33:44 -0.038310 0.011762 BFGS: 19 14:33:44 -0.039822 0.007048 BFGS: 20 14:33:44 -0.040720 0.002702 BFGS: 21 14:33:44 -0.040895 0.001465 BFGS: 22 14:33:44 -0.040902 0.001424 BFGS: 23 14:33:44 -0.040902 0.001411 BFGS: 24 14:33:44 -0.040902 0.001407 BFGS: 25 14:33:44 -0.040902 0.001395 BFGS: 26 14:33:44 -0.040902 0.001374 BFGS: 27 14:33:44 -0.040903 0.001324 BFGS: 28 14:33:44 -0.040905 0.001215 BFGS: 29 14:33:44 -0.040910 0.000983 BFGS: 30 14:33:44 -0.040919 0.000568 BFGS: 31 14:33:44 -0.040928 0.000418 BFGS: 32 14:33:44 -0.040933 0.000154 BFGS: 33 14:33:44 -0.040934 0.000049 BFGS: 34 14:33:44 -0.040934 0.000005 BFGS: 35 14:33:44 -0.040934 0.000000 BFGS: 36 14:33:44 -0.040934 0.000000 Minimization converged after 36 steps. Maximum force component: 1.516515149513396e-09 eV/Angstrom Maximum stress component: 1.303768991874844e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61663982] [0.66666666 0.33333334 0.11663982] [0.66666666 0.33333334 0.38336018] [0.33333333 0.66666667 0.88336018]] cellpar = Cell([[2.984044239987542, 1.6923039388562054e-16, 4.401909133652808e-37], [-1.492022119993771, 2.584258117845838, 2.5313240061675135e-37], [-1.541784905379017e-36, 8.377242270608637e-36, 10.669718598807554]]) forces = [[-1.43676504e-34 8.29516682e-35 -1.51651515e-09] [-7.18382520e-35 1.24427502e-34 -1.51651515e-09] [-4.78921680e-35 -8.29516682e-35 1.51651515e-09] [-2.39460840e-35 4.14758341e-35 1.51651515e-09]] stress = [-1.30376899e-10 -1.30376899e-10 6.61478355e-11 -4.36547643e-36 -5.04081797e-37 7.67134953e-26] energy per atom = -0.010233611400940323 =============================================== ==== 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 14:33:45 -9.272171 2.884775 BFGS: 1 14:33:45 -9.527022 0.084974 BFGS: 2 14:33:45 -9.527160 0.070980 BFGS: 3 14:33:45 -9.527543 0.063935 BFGS: 4 14:33:45 -9.528574 0.153823 BFGS: 5 14:33:45 -9.531007 0.276543 BFGS: 6 14:33:45 -9.534138 0.345071 BFGS: 7 14:33:45 -9.537493 0.367431 BFGS: 8 14:33:45 -9.540915 0.360538 BFGS: 9 14:33:45 -9.544213 0.334133 BFGS: 10 14:33:45 -9.547231 0.294820 BFGS: 11 14:33:45 -9.549873 0.246983 BFGS: 12 14:33:45 -9.552087 0.193482 BFGS: 13 14:33:45 -9.553855 0.136363 BFGS: 14 14:33:45 -9.555180 0.077473 BFGS: 15 14:33:45 -9.556083 0.019109 BFGS: 16 14:33:45 -9.556609 0.034864 BFGS: 17 14:33:45 -9.556852 0.075688 BFGS: 18 14:33:45 -9.556959 0.073424 BFGS: 19 14:33:45 -9.557121 0.034621 BFGS: 20 14:33:45 -9.557153 0.008607 BFGS: 21 14:33:45 -9.557158 0.008601 BFGS: 22 14:33:45 -9.557167 0.014324 BFGS: 23 14:33:45 -9.557191 0.030555 BFGS: 24 14:33:45 -9.557252 0.056426 BFGS: 25 14:33:45 -9.557414 0.098669 BFGS: 26 14:33:45 -9.557849 0.170121 BFGS: 27 14:33:45 -9.558524 0.234045 BFGS: 28 14:33:45 -9.559357 0.286084 BFGS: 29 14:33:45 -9.560170 0.333459 BFGS: 30 14:33:45 -9.560981 0.378858 BFGS: 31 14:33:45 -9.561772 0.421415 BFGS: 32 14:33:45 -9.562505 0.458156 BFGS: 33 14:33:45 -9.563216 0.488404 BFGS: 34 14:33:45 -9.563955 0.511377 BFGS: 35 14:33:45 -9.564747 0.526149 BFGS: 36 14:33:45 -9.565593 0.531786 BFGS: 37 14:33:45 -9.566482 0.527498 BFGS: 38 14:33:45 -9.567386 0.512714 BFGS: 39 14:33:45 -9.568293 0.487408 BFGS: 40 14:33:45 -9.569224 0.452222 BFGS: 41 14:33:46 -9.570195 0.406165 BFGS: 42 14:33:46 -9.571198 0.346331 BFGS: 43 14:33:46 -9.572188 0.268485 BFGS: 44 14:33:46 -9.573053 0.166325 BFGS: 45 14:33:46 -9.573492 0.029971 BFGS: 46 14:33:46 -9.573494 0.025744 BFGS: 47 14:33:46 -9.573495 0.017813 BFGS: 48 14:33:46 -9.573495 0.021380 BFGS: 49 14:33:46 -9.573495 0.022441 BFGS: 50 14:33:46 -9.573496 0.026470 BFGS: 51 14:33:46 -9.573496 0.028651 BFGS: 52 14:33:46 -9.573499 0.034278 BFGS: 53 14:33:46 -9.573504 0.040785 BFGS: 54 14:33:46 -9.573516 0.048138 BFGS: 55 14:33:46 -9.573538 0.049172 BFGS: 56 14:33:46 -9.573562 0.035385 BFGS: 57 14:33:46 -9.573576 0.015545 BFGS: 58 14:33:46 -9.573581 0.001406 BFGS: 59 14:33:46 -9.573581 0.000192 BFGS: 60 14:33:46 -9.573581 0.000022 BFGS: 61 14:33:46 -9.573581 0.000000 BFGS: 62 14:33:46 -9.573581 0.000000 Minimization converged after 62 steps. Maximum force component: 6.240086204837097e-10 eV/Angstrom Maximum stress component: 1.9438292515865062e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68039968] [0.66666666 0.33333334 0.18039968] [0.66666666 0.33333334 0.31960032] [0.33333333 0.66666667 0.81960032]] cellpar = Cell([[2.989651688013283, 1.0743296500525879e-17, -3.9374236778052984e-36], [-1.4948258440066415, 2.589114310286535, -1.0251755362781157e-35], [-5.9027986959717444e-37, -1.0124699128922384e-35, 6.019242003251995]]) forces = [[ 1.19955411e-33 -9.14183010e-34 -6.24008620e-10] [ 7.19732464e-35 -4.57091505e-34 -6.24008620e-10] [-3.35875150e-34 7.47967917e-34 6.24008620e-10] [ 3.35875150e-34 -2.49322639e-34 6.24008620e-10]] stress = [-3.07962415e-12 -3.07962415e-12 -1.94382925e-11 1.84545821e-33 -4.56632483e-34 7.84596355e-29] energy per atom = -2.3933952080032985 =============================================== 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