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 15:34:20 -0.041521 0.016666 BFGS: 1 15:34:21 -0.041533 0.016670 BFGS: 2 15:34:21 -0.044003 0.017593 BFGS: 3 15:34:21 -0.046562 0.018509 BFGS: 4 15:34:21 -0.049198 0.019403 BFGS: 5 15:34:21 -0.051899 0.020259 BFGS: 6 15:34:21 -0.054648 0.021058 BFGS: 7 15:34:21 -0.057424 0.021776 BFGS: 8 15:34:21 -0.060201 0.022386 BFGS: 9 15:34:21 -0.062949 0.022854 BFGS: 10 15:34:21 -0.065629 0.023143 BFGS: 11 15:34:21 -0.068199 0.023206 BFGS: 12 15:34:21 -0.070606 0.022991 BFGS: 13 15:34:21 -0.072790 0.022437 BFGS: 14 15:34:21 -0.074679 0.021475 BFGS: 15 15:34:21 -0.076194 0.020025 BFGS: 16 15:34:21 -0.077247 0.021400 BFGS: 17 15:34:21 -0.077748 0.026110 BFGS: 18 15:34:21 -0.077821 0.027529 BFGS: 19 15:34:21 -0.077947 0.028749 BFGS: 20 15:34:21 -0.078491 0.032181 BFGS: 21 15:34:21 -0.079459 0.035614 BFGS: 22 15:34:21 -0.080889 0.038212 BFGS: 23 15:34:21 -0.082779 0.039904 BFGS: 24 15:34:21 -0.085089 0.040584 BFGS: 25 15:34:21 -0.087795 0.040661 BFGS: 26 15:34:21 -0.090895 0.045116 BFGS: 27 15:34:21 -0.094414 0.049218 BFGS: 28 15:34:21 -0.098422 0.052582 BFGS: 29 15:34:21 -0.102490 0.053713 BFGS: 30 15:34:21 -0.105045 0.048623 BFGS: 31 15:34:21 -0.105700 0.042057 BFGS: 32 15:34:21 -0.105808 0.039110 BFGS: 33 15:34:21 -0.105858 0.037840 BFGS: 34 15:34:21 -0.106025 0.034785 BFGS: 35 15:34:21 -0.106383 0.030142 BFGS: 36 15:34:21 -0.107219 0.022328 BFGS: 37 15:34:21 -0.108286 0.019600 BFGS: 38 15:34:21 -0.109589 0.017881 BFGS: 39 15:34:21 -0.111011 0.014011 BFGS: 40 15:34:21 -0.112148 0.007037 BFGS: 41 15:34:21 -0.112431 0.002423 BFGS: 42 15:34:21 -0.112455 0.001320 BFGS: 43 15:34:21 -0.112464 0.000211 BFGS: 44 15:34:21 -0.112465 0.000105 BFGS: 45 15:34:22 -0.112465 0.000003 BFGS: 46 15:34:22 -0.112465 0.000000 BFGS: 47 15:34:22 -0.112465 0.000000 Minimization converged after 47 steps. Maximum force component: 3.008897934513117e-11 eV/Angstrom Maximum stress component: 2.7457106531474598e-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([[2.478398403367847, 7.977254182159225e-17, -1.0444751895059871e-34], [-1.2391992016839235, 2.1463559780153467, -2.095153714476766e-34], [-3.478884672949157e-36, -9.173179479451068e-35, 8.8368914992621]]) forces = [[-7.95536950e-35 1.37791042e-34 3.00889793e-11] [ 1.96398184e-34 7.32014909e-35 3.00889793e-11] [-7.95536950e-35 6.88955208e-35 -3.00889793e-11] [-2.55885837e-34 -1.07956896e-34 -3.00889793e-11]] stress = [-2.74571065e-12 -2.74571065e-12 1.04560511e-12 5.07702398e-36 2.93122116e-36 -8.04643613e-28] energy per atom = -0.028116203203203845 =============================================== ==== 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 15:34:24 -9.562266 0.275988 BFGS: 1 15:34:24 -9.564289 0.030805 BFGS: 2 15:34:24 -9.564339 0.030842 BFGS: 3 15:34:24 -9.564398 0.030861 BFGS: 4 15:34:24 -9.564631 0.066305 BFGS: 5 15:34:24 -9.565158 0.132147 BFGS: 6 15:34:24 -9.566574 0.240062 BFGS: 7 15:34:24 -9.568484 0.316098 BFGS: 8 15:34:24 -9.570575 0.358799 BFGS: 9 15:34:24 -9.572808 0.380159 BFGS: 10 15:34:24 -9.575125 0.384995 BFGS: 11 15:34:24 -9.577467 0.374945 BFGS: 12 15:34:24 -9.579772 0.349638 BFGS: 13 15:34:25 -9.581966 0.306652 BFGS: 14 15:34:25 -9.583948 0.240108 BFGS: 15 15:34:25 -9.585527 0.134376 BFGS: 16 15:34:25 -9.586116 0.060649 BFGS: 17 15:34:25 -9.586216 0.046501 BFGS: 18 15:34:25 -9.586297 0.036126 BFGS: 19 15:34:25 -9.586409 0.044671 BFGS: 20 15:34:25 -9.586772 0.073732 BFGS: 21 15:34:25 -9.587672 0.115166 BFGS: 22 15:34:25 -9.589108 0.147632 BFGS: 23 15:34:25 -9.590783 0.166931 BFGS: 24 15:34:25 -9.592628 0.178427 BFGS: 25 15:34:25 -9.594555 0.183499 BFGS: 26 15:34:25 -9.596433 0.176035 BFGS: 27 15:34:25 -9.598149 0.161627 BFGS: 28 15:34:25 -9.599699 0.142112 BFGS: 29 15:34:25 -9.601141 0.117556 BFGS: 30 15:34:26 -9.602535 0.088307 BFGS: 31 15:34:26 -9.603908 0.055396 BFGS: 32 15:34:26 -9.605271 0.035110 BFGS: 33 15:34:26 -9.606634 0.035664 BFGS: 34 15:34:26 -9.608003 0.055661 BFGS: 35 15:34:26 -9.609383 0.093958 BFGS: 36 15:34:27 -9.610777 0.131351 BFGS: 37 15:34:27 -9.612187 0.166631 BFGS: 38 15:34:27 -9.613607 0.198204 BFGS: 39 15:34:27 -9.615026 0.223781 BFGS: 40 15:34:27 -9.616421 0.239728 BFGS: 41 15:34:27 -9.617744 0.239371 BFGS: 42 15:34:27 -9.618909 0.207333 BFGS: 43 15:34:27 -9.619682 0.109955 BFGS: 44 15:34:27 -9.619922 0.034510 BFGS: 45 15:34:27 -9.620059 0.014297 BFGS: 46 15:34:27 -9.620300 0.060608 BFGS: 47 15:34:27 -9.620340 0.071170 BFGS: 48 15:34:27 -9.620517 0.098092 BFGS: 49 15:34:27 -9.620818 0.117198 BFGS: 50 15:34:27 -9.621198 0.120071 BFGS: 51 15:34:28 -9.621662 0.108513 BFGS: 52 15:34:28 -9.622189 0.073834 BFGS: 53 15:34:28 -9.622411 0.046362 BFGS: 54 15:34:28 -9.622502 0.003495 BFGS: 55 15:34:28 -9.622504 0.000408 BFGS: 56 15:34:28 -9.622505 0.000026 BFGS: 57 15:34:28 -9.622505 0.000001 BFGS: 58 15:34:28 -9.622505 0.000000 BFGS: 59 15:34:28 -9.622505 0.000000 Minimization converged after 59 steps. Maximum force component: 9.734871594429014e-10 eV/Angstrom Maximum stress component: 5.199605246821056e-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([[2.492280904170801, -1.0610525795700171e-16, 1.4390888685669424e-36], [-1.2461404520854005, 2.158378576378765, 4.9316043988429575e-36], [4.378444398038177e-36, 1.1509085766894463e-35, 5.061485833934444]]) forces = [[-2.39997921e-34 4.15688593e-34 9.73487159e-10] [-2.39997921e-34 -1.38562864e-34 9.73487159e-10] [-7.99993071e-35 1.38562864e-34 -9.73487159e-10] [-3.99996535e-34 1.38562864e-34 -9.73487159e-10]] stress = [ 1.84020778e-12 1.84020778e-12 5.19960525e-11 -9.02619682e-33 5.21127716e-33 -2.87759805e-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