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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 15:28:14 -0.026765 0.0093 BFGS: 1 15:28:14 -0.026767 0.0093 BFGS: 2 15:28:14 -0.027763 0.0093 BFGS: 3 15:28:14 -0.028712 0.0093 BFGS: 4 15:28:14 -0.029607 0.0092 BFGS: 5 15:28:14 -0.030437 0.0090 BFGS: 6 15:28:14 -0.031191 0.0087 BFGS: 7 15:28:14 -0.031855 0.0082 BFGS: 8 15:28:14 -0.032410 0.0077 BFGS: 9 15:28:14 -0.032838 0.0094 BFGS: 10 15:28:14 -0.033116 0.0114 BFGS: 11 15:28:14 -0.033221 0.0134 BFGS: 12 15:28:14 -0.033233 0.0135 BFGS: 13 15:28:14 -0.033770 0.0145 BFGS: 14 15:28:14 -0.034421 0.0152 BFGS: 15 15:28:14 -0.035186 0.0154 BFGS: 16 15:28:14 -0.036071 0.0151 BFGS: 17 15:28:14 -0.037097 0.0140 BFGS: 18 15:28:14 -0.038310 0.0118 BFGS: 19 15:28:14 -0.039822 0.0070 BFGS: 20 15:28:14 -0.040720 0.0027 BFGS: 21 15:28:14 -0.040895 0.0015 BFGS: 22 15:28:14 -0.040902 0.0014 BFGS: 23 15:28:14 -0.040902 0.0014 BFGS: 24 15:28:14 -0.040902 0.0014 BFGS: 25 15:28:14 -0.040902 0.0014 BFGS: 26 15:28:14 -0.040902 0.0014 BFGS: 27 15:28:14 -0.040903 0.0013 BFGS: 28 15:28:14 -0.040905 0.0012 BFGS: 29 15:28:14 -0.040910 0.0010 BFGS: 30 15:28:14 -0.040919 0.0006 BFGS: 31 15:28:14 -0.040928 0.0004 BFGS: 32 15:28:14 -0.040933 0.0002 BFGS: 33 15:28:14 -0.040934 0.0000 BFGS: 34 15:28:14 -0.040934 0.0000 BFGS: 35 15:28:14 -0.040934 0.0000 BFGS: 36 15:28:14 -0.040934 0.0000 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 15:28:15 -9.272171 2.8848 BFGS: 1 15:28:15 -9.527022 0.0850 BFGS: 2 15:28:15 -9.527160 0.0710 BFGS: 3 15:28:15 -9.527543 0.0639 BFGS: 4 15:28:15 -9.528574 0.1538 BFGS: 5 15:28:15 -9.531007 0.2765 BFGS: 6 15:28:15 -9.534138 0.3451 BFGS: 7 15:28:15 -9.537493 0.3674 BFGS: 8 15:28:15 -9.540915 0.3605 BFGS: 9 15:28:16 -9.544213 0.3341 BFGS: 10 15:28:16 -9.547231 0.2948 BFGS: 11 15:28:16 -9.549873 0.2470 BFGS: 12 15:28:16 -9.552087 0.1935 BFGS: 13 15:28:16 -9.553855 0.1364 BFGS: 14 15:28:16 -9.555180 0.0775 BFGS: 15 15:28:16 -9.556083 0.0191 BFGS: 16 15:28:16 -9.556609 0.0349 BFGS: 17 15:28:16 -9.556852 0.0757 BFGS: 18 15:28:16 -9.556959 0.0734 BFGS: 19 15:28:16 -9.557121 0.0346 BFGS: 20 15:28:16 -9.557153 0.0086 BFGS: 21 15:28:16 -9.557158 0.0086 BFGS: 22 15:28:16 -9.557167 0.0143 BFGS: 23 15:28:16 -9.557191 0.0306 BFGS: 24 15:28:16 -9.557252 0.0564 BFGS: 25 15:28:16 -9.557414 0.0987 BFGS: 26 15:28:16 -9.557849 0.1701 BFGS: 27 15:28:16 -9.558524 0.2340 BFGS: 28 15:28:16 -9.559357 0.2861 BFGS: 29 15:28:16 -9.560170 0.3335 BFGS: 30 15:28:16 -9.560981 0.3789 BFGS: 31 15:28:16 -9.561772 0.4214 BFGS: 32 15:28:16 -9.562505 0.4582 BFGS: 33 15:28:16 -9.563216 0.4884 BFGS: 34 15:28:16 -9.563955 0.5114 BFGS: 35 15:28:16 -9.564747 0.5261 BFGS: 36 15:28:16 -9.565593 0.5318 BFGS: 37 15:28:16 -9.566482 0.5275 BFGS: 38 15:28:16 -9.567386 0.5127 BFGS: 39 15:28:16 -9.568293 0.4874 BFGS: 40 15:28:16 -9.569224 0.4522 BFGS: 41 15:28:16 -9.570195 0.4062 BFGS: 42 15:28:16 -9.571198 0.3463 BFGS: 43 15:28:16 -9.572188 0.2685 BFGS: 44 15:28:16 -9.573053 0.1663 BFGS: 45 15:28:16 -9.573492 0.0300 BFGS: 46 15:28:16 -9.573494 0.0257 BFGS: 47 15:28:16 -9.573495 0.0178 BFGS: 48 15:28:16 -9.573495 0.0214 BFGS: 49 15:28:16 -9.573495 0.0224 BFGS: 50 15:28:16 -9.573496 0.0265 BFGS: 51 15:28:16 -9.573496 0.0287 BFGS: 52 15:28:16 -9.573499 0.0343 BFGS: 53 15:28:16 -9.573504 0.0408 BFGS: 54 15:28:16 -9.573516 0.0481 BFGS: 55 15:28:16 -9.573538 0.0492 BFGS: 56 15:28:16 -9.573562 0.0354 BFGS: 57 15:28:16 -9.573576 0.0155 BFGS: 58 15:28:16 -9.573581 0.0014 BFGS: 59 15:28:16 -9.573581 0.0002 BFGS: 60 15:28:16 -9.573581 0.0000 BFGS: 61 15:28:16 -9.573581 0.0000 BFGS: 62 15:28:16 -9.573581 0.0000 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