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 10:42:58 -0.026765 0.009296 BFGS: 1 10:42:58 -0.026767 0.009296 BFGS: 2 10:42:58 -0.027763 0.009342 BFGS: 3 10:42:58 -0.028712 0.009321 BFGS: 4 10:42:58 -0.029607 0.009218 BFGS: 5 10:42:59 -0.030437 0.009018 BFGS: 6 10:42:59 -0.031191 0.008702 BFGS: 7 10:42:59 -0.031855 0.008248 BFGS: 8 10:42:59 -0.032410 0.007682 BFGS: 9 10:42:59 -0.032838 0.009443 BFGS: 10 10:42:59 -0.033116 0.011355 BFGS: 11 10:42:59 -0.033221 0.013427 BFGS: 12 10:42:59 -0.033233 0.013477 BFGS: 13 10:42:59 -0.033770 0.014517 BFGS: 14 10:43:00 -0.034421 0.015178 BFGS: 15 10:43:00 -0.035186 0.015399 BFGS: 16 10:43:00 -0.036071 0.015071 BFGS: 17 10:43:00 -0.037097 0.013995 BFGS: 18 10:43:00 -0.038310 0.011762 BFGS: 19 10:43:00 -0.039822 0.007048 BFGS: 20 10:43:00 -0.040720 0.002702 BFGS: 21 10:43:00 -0.040895 0.001465 BFGS: 22 10:43:00 -0.040902 0.001424 BFGS: 23 10:43:00 -0.040902 0.001411 BFGS: 24 10:43:01 -0.040902 0.001407 BFGS: 25 10:43:01 -0.040902 0.001395 BFGS: 26 10:43:01 -0.040902 0.001374 BFGS: 27 10:43:01 -0.040903 0.001324 BFGS: 28 10:43:01 -0.040905 0.001215 BFGS: 29 10:43:01 -0.040910 0.000983 BFGS: 30 10:43:01 -0.040919 0.000568 BFGS: 31 10:43:01 -0.040928 0.000418 BFGS: 32 10:43:02 -0.040933 0.000154 BFGS: 33 10:43:02 -0.040934 0.000049 BFGS: 34 10:43:02 -0.040934 0.000005 BFGS: 35 10:43:02 -0.040934 0.000000 BFGS: 36 10:43:02 -0.040934 0.000000 Minimization converged after 36 steps. Maximum force component: 1.5165150783562143e-09 eV/Angstrom Maximum stress component: 1.3037690429132936e-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([[2.984044239987541, 1.3240368391886706e-16, -9.49431195982621e-38], [-1.4920221199937704, 2.584258117845837, -3.3700903769199374e-37], [-2.2405215424780564e-37, -1.44563869270916e-36, 10.669718598807554]]) forces = [[ 3.18451201e-47 2.05472418e-46 -1.51651508e-09] [-3.35245176e-34 8.29516682e-35 -1.51651508e-09] [-1.91568672e-34 -2.05480918e-46 1.51651508e-09] [ 3.35245176e-34 -8.29516682e-35 1.51651508e-09]] stress = [-1.30376904e-10 -1.30376904e-10 6.61478352e-11 2.32825410e-36 1.88273244e-46 5.28075230e-27] energy per atom = -0.01023361140094032 =============================================== ==== 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 10:43:10 -9.272171 2.884775 BFGS: 1 10:43:10 -9.527022 0.084974 BFGS: 2 10:43:10 -9.527160 0.070980 BFGS: 3 10:43:10 -9.527543 0.063935 BFGS: 4 10:43:10 -9.528574 0.153823 BFGS: 5 10:43:11 -9.531007 0.276543 BFGS: 6 10:43:11 -9.534138 0.345071 BFGS: 7 10:43:11 -9.537493 0.367431 BFGS: 8 10:43:11 -9.540915 0.360538 BFGS: 9 10:43:11 -9.544213 0.334133 BFGS: 10 10:43:11 -9.547231 0.294820 BFGS: 11 10:43:11 -9.549873 0.246983 BFGS: 12 10:43:12 -9.552087 0.193482 BFGS: 13 10:43:12 -9.553855 0.136363 BFGS: 14 10:43:12 -9.555180 0.077473 BFGS: 15 10:43:12 -9.556083 0.019109 BFGS: 16 10:43:12 -9.556609 0.034864 BFGS: 17 10:43:12 -9.556852 0.075688 BFGS: 18 10:43:12 -9.556959 0.073424 BFGS: 19 10:43:13 -9.557121 0.034621 BFGS: 20 10:43:13 -9.557153 0.008607 BFGS: 21 10:43:13 -9.557158 0.008601 BFGS: 22 10:43:13 -9.557167 0.014324 BFGS: 23 10:43:13 -9.557191 0.030555 BFGS: 24 10:43:13 -9.557252 0.056426 BFGS: 25 10:43:13 -9.557414 0.098669 BFGS: 26 10:43:13 -9.557849 0.170121 BFGS: 27 10:43:14 -9.558524 0.234045 BFGS: 28 10:43:14 -9.559357 0.286084 BFGS: 29 10:43:14 -9.560170 0.333459 BFGS: 30 10:43:14 -9.560981 0.378858 BFGS: 31 10:43:14 -9.561772 0.421415 BFGS: 32 10:43:14 -9.562505 0.458156 BFGS: 33 10:43:14 -9.563216 0.488404 BFGS: 34 10:43:15 -9.563955 0.511377 BFGS: 35 10:43:15 -9.564747 0.526149 BFGS: 36 10:43:15 -9.565593 0.531786 BFGS: 37 10:43:15 -9.566482 0.527498 BFGS: 38 10:43:15 -9.567386 0.512714 BFGS: 39 10:43:15 -9.568293 0.487408 BFGS: 40 10:43:15 -9.569224 0.452222 BFGS: 41 10:43:16 -9.570195 0.406165 BFGS: 42 10:43:16 -9.571198 0.346331 BFGS: 43 10:43:16 -9.572188 0.268485 BFGS: 44 10:43:16 -9.573053 0.166325 BFGS: 45 10:43:16 -9.573492 0.029971 BFGS: 46 10:43:16 -9.573494 0.025744 BFGS: 47 10:43:16 -9.573495 0.017813 BFGS: 48 10:43:16 -9.573495 0.021380 BFGS: 49 10:43:17 -9.573495 0.022441 BFGS: 50 10:43:17 -9.573496 0.026470 BFGS: 51 10:43:17 -9.573496 0.028651 BFGS: 52 10:43:17 -9.573499 0.034278 BFGS: 53 10:43:17 -9.573504 0.040785 BFGS: 54 10:43:17 -9.573516 0.048138 BFGS: 55 10:43:17 -9.573538 0.049172 BFGS: 56 10:43:18 -9.573562 0.035385 BFGS: 57 10:43:18 -9.573576 0.015545 BFGS: 58 10:43:18 -9.573581 0.001406 BFGS: 59 10:43:18 -9.573581 0.000192 BFGS: 60 10:43:18 -9.573581 0.000022 BFGS: 61 10:43:18 -9.573581 0.000000 BFGS: 62 10:43:18 -9.573581 0.000000 Minimization converged after 62 steps. Maximum force component: 6.239918852100283e-10 eV/Angstrom Maximum stress component: 1.943767002697175e-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([[2.9896516880132835, -3.338689737401834e-17, 2.6851137307892888e-36], [-1.4948258440066418, 2.5891143102865333, 7.69255763000715e-36], [-3.7870239198643226e-35, 5.928491499148104e-35, 6.019242003252003]]) forces = [[-2.87892985e-34 6.64860371e-34 -6.23991885e-10] [ 6.71750299e-34 -1.66215093e-34 -6.23991885e-10] [ 1.91928657e-34 -4.98645278e-34 6.23991885e-10] [-2.87892985e-34 1.66215093e-34 6.23991885e-10]] stress = [-3.07962588e-12 -3.07962588e-12 -1.94376700e-11 4.74546397e-33 9.13264967e-34 -7.11566719e-28] energy per atom = -2.3933952080032994 =============================================== 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