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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_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 15:28:13 -0.041521 0.0167 BFGS: 1 15:28:13 -0.041533 0.0167 BFGS: 2 15:28:13 -0.044003 0.0176 BFGS: 3 15:28:13 -0.046562 0.0185 BFGS: 4 15:28:13 -0.049198 0.0194 BFGS: 5 15:28:13 -0.051899 0.0203 BFGS: 6 15:28:13 -0.054648 0.0211 BFGS: 7 15:28:13 -0.057424 0.0218 BFGS: 8 15:28:13 -0.060201 0.0224 BFGS: 9 15:28:13 -0.062949 0.0229 BFGS: 10 15:28:13 -0.065629 0.0231 BFGS: 11 15:28:13 -0.068199 0.0232 BFGS: 12 15:28:13 -0.070606 0.0230 BFGS: 13 15:28:13 -0.072790 0.0224 BFGS: 14 15:28:13 -0.074679 0.0215 BFGS: 15 15:28:13 -0.076194 0.0200 BFGS: 16 15:28:13 -0.077247 0.0214 BFGS: 17 15:28:13 -0.077748 0.0261 BFGS: 18 15:28:13 -0.077821 0.0275 BFGS: 19 15:28:13 -0.077947 0.0287 BFGS: 20 15:28:13 -0.078491 0.0322 BFGS: 21 15:28:13 -0.079459 0.0356 BFGS: 22 15:28:13 -0.080889 0.0382 BFGS: 23 15:28:13 -0.082779 0.0399 BFGS: 24 15:28:13 -0.085089 0.0406 BFGS: 25 15:28:13 -0.087795 0.0407 BFGS: 26 15:28:13 -0.090895 0.0451 BFGS: 27 15:28:13 -0.094414 0.0492 BFGS: 28 15:28:13 -0.098422 0.0526 BFGS: 29 15:28:13 -0.102490 0.0537 BFGS: 30 15:28:13 -0.105045 0.0486 BFGS: 31 15:28:13 -0.105700 0.0421 BFGS: 32 15:28:13 -0.105808 0.0391 BFGS: 33 15:28:13 -0.105858 0.0378 BFGS: 34 15:28:13 -0.106025 0.0348 BFGS: 35 15:28:13 -0.106383 0.0301 BFGS: 36 15:28:13 -0.107219 0.0223 BFGS: 37 15:28:14 -0.108286 0.0196 BFGS: 38 15:28:14 -0.109589 0.0179 BFGS: 39 15:28:14 -0.111011 0.0140 BFGS: 40 15:28:14 -0.112148 0.0070 BFGS: 41 15:28:14 -0.112431 0.0024 BFGS: 42 15:28:14 -0.112455 0.0013 BFGS: 43 15:28:14 -0.112464 0.0002 BFGS: 44 15:28:14 -0.112465 0.0001 BFGS: 45 15:28:14 -0.112465 0.0000 BFGS: 46 15:28:14 -0.112465 0.0000 BFGS: 47 15:28:14 -0.112465 0.0000 Minimization converged after 47 steps. Maximum force component: 3.008897121427731e-11 eV/Angstrom Maximum stress component: 2.7457233030612254e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61820201] [0.66666666 0.33333334 0.11820201] [0.66666666 0.33333334 0.38179799] [0.33333333 0.66666667 0.88179799]] cellpar = Cell([[2.4783984033678443, 3.906934100293333e-17, 1.999572445463905e-35], [-1.2391992016839222, 2.146355978015347, 3.713446625611506e-35], [-1.666611861682357e-36, -4.7517542618440863e-35, 8.8368914992621]]) forces = [[ 7.95536950e-35 2.75582083e-34 3.00889712e-11] [ 3.18214780e-34 -5.51164167e-34 3.00889712e-11] [ 7.95536950e-35 1.61795022e-46 -3.00889712e-11] [-3.97768475e-35 -6.88955208e-35 -3.00889712e-11]] stress = [-2.74572330e-12 -2.74572330e-12 1.04561130e-12 -7.72130731e-36 -1.64881190e-36 -5.29256745e-28] energy per atom = -0.02811620320320385 =============================================== ==== 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 -9.562266 0.2760 BFGS: 1 15:28:15 -9.564289 0.0308 BFGS: 2 15:28:15 -9.564339 0.0308 BFGS: 3 15:28:15 -9.564398 0.0309 BFGS: 4 15:28:15 -9.564631 0.0663 BFGS: 5 15:28:15 -9.565158 0.1321 BFGS: 6 15:28:15 -9.566574 0.2401 BFGS: 7 15:28:15 -9.568484 0.3161 BFGS: 8 15:28:15 -9.570575 0.3588 BFGS: 9 15:28:15 -9.572808 0.3802 BFGS: 10 15:28:15 -9.575125 0.3850 BFGS: 11 15:28:15 -9.577467 0.3749 BFGS: 12 15:28:15 -9.579772 0.3496 BFGS: 13 15:28:15 -9.581966 0.3067 BFGS: 14 15:28:15 -9.583948 0.2401 BFGS: 15 15:28:15 -9.585527 0.1344 BFGS: 16 15:28:15 -9.586116 0.0606 BFGS: 17 15:28:15 -9.586216 0.0465 BFGS: 18 15:28:15 -9.586297 0.0361 BFGS: 19 15:28:15 -9.586409 0.0447 BFGS: 20 15:28:15 -9.586772 0.0737 BFGS: 21 15:28:15 -9.587672 0.1152 BFGS: 22 15:28:15 -9.589108 0.1476 BFGS: 23 15:28:15 -9.590783 0.1669 BFGS: 24 15:28:15 -9.592628 0.1784 BFGS: 25 15:28:15 -9.594555 0.1835 BFGS: 26 15:28:16 -9.596433 0.1760 BFGS: 27 15:28:16 -9.598149 0.1616 BFGS: 28 15:28:16 -9.599699 0.1421 BFGS: 29 15:28:16 -9.601141 0.1176 BFGS: 30 15:28:16 -9.602535 0.0883 BFGS: 31 15:28:16 -9.603908 0.0554 BFGS: 32 15:28:16 -9.605271 0.0351 BFGS: 33 15:28:16 -9.606634 0.0357 BFGS: 34 15:28:16 -9.608003 0.0557 BFGS: 35 15:28:16 -9.609383 0.0940 BFGS: 36 15:28:16 -9.610777 0.1314 BFGS: 37 15:28:16 -9.612187 0.1666 BFGS: 38 15:28:16 -9.613607 0.1982 BFGS: 39 15:28:16 -9.615026 0.2238 BFGS: 40 15:28:16 -9.616421 0.2397 BFGS: 41 15:28:16 -9.617744 0.2394 BFGS: 42 15:28:16 -9.618909 0.2073 BFGS: 43 15:28:16 -9.619682 0.1100 BFGS: 44 15:28:16 -9.619922 0.0345 BFGS: 45 15:28:16 -9.620059 0.0143 BFGS: 46 15:28:16 -9.620300 0.0606 BFGS: 47 15:28:16 -9.620340 0.0712 BFGS: 48 15:28:16 -9.620517 0.0981 BFGS: 49 15:28:16 -9.620818 0.1172 BFGS: 50 15:28:16 -9.621198 0.1201 BFGS: 51 15:28:16 -9.621662 0.1085 BFGS: 52 15:28:17 -9.622189 0.0738 BFGS: 53 15:28:17 -9.622411 0.0464 BFGS: 54 15:28:17 -9.622502 0.0035 BFGS: 55 15:28:17 -9.622504 0.0004 BFGS: 56 15:28:17 -9.622505 0.0000 BFGS: 57 15:28:17 -9.622505 0.0000 BFGS: 58 15:28:17 -9.622505 0.0000 BFGS: 59 15:28:17 -9.622505 0.0000 Minimization converged after 59 steps. Maximum force component: 9.73509875942925e-10 eV/Angstrom Maximum stress component: 5.199736089846323e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.67525613] [0.66666666 0.33333334 0.17525613] [0.66666666 0.33333334 0.32474387] [0.33333333 0.66666667 0.82474387]] cellpar = Cell([[2.4922809041708014, -2.9614524052547966e-17, -1.4975206075993668e-36], [-1.2461404520854007, 2.1583785763787655, -4.2042079835763406e-36], [3.7817747030945897e-36, 8.935774694125985e-36, 5.061485833934444]]) forces = [[ 1.27998891e-33 -1.10850292e-33 9.73509876e-10] [-3.14997272e-33 2.13040404e-33 9.73509876e-10] [-1.27998891e-33 1.10850292e-33 -9.73509876e-10] [ 1.91998337e-33 -1.71870093e-45 -9.73509876e-10]] stress = [ 1.84021337e-12 1.84021337e-12 5.19973609e-11 3.00873227e-33 5.21127716e-33 -2.16176508e-28] energy per atom = -2.405626126705967 =============================================== 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