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_XiaoShiHao_2017_PHOC__SM_424780295507_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 10:42:56 -0.043971 0.014858 BFGS: 1 10:42:56 -0.043977 0.014860 BFGS: 2 10:42:56 -0.045541 0.015107 BFGS: 3 10:42:56 -0.047101 0.015289 BFGS: 4 10:42:57 -0.048646 0.015392 BFGS: 5 10:42:57 -0.050164 0.015398 BFGS: 6 10:42:57 -0.051641 0.015291 BFGS: 7 10:42:57 -0.053060 0.015047 BFGS: 8 10:42:57 -0.054401 0.014644 BFGS: 9 10:42:57 -0.055643 0.014052 BFGS: 10 10:42:57 -0.056760 0.013239 BFGS: 11 10:42:57 -0.057722 0.012326 BFGS: 12 10:42:58 -0.058497 0.014689 BFGS: 13 10:42:58 -0.059050 0.017287 BFGS: 14 10:42:58 -0.059344 0.020124 BFGS: 15 10:42:58 -0.059406 0.021574 BFGS: 16 10:42:58 -0.059455 0.021975 BFGS: 17 10:42:58 -0.059899 0.024057 BFGS: 18 10:42:58 -0.060533 0.025487 BFGS: 19 10:42:59 -0.061481 0.025952 BFGS: 20 10:42:59 -0.062824 0.025100 BFGS: 21 10:42:59 -0.064680 0.022267 BFGS: 22 10:42:59 -0.067301 0.015507 BFGS: 23 10:42:59 -0.069489 0.007038 BFGS: 24 10:42:59 -0.070270 0.005768 BFGS: 25 10:42:59 -0.070327 0.005520 BFGS: 26 10:42:59 -0.070329 0.005467 BFGS: 27 10:43:00 -0.070330 0.005448 BFGS: 28 10:43:00 -0.070332 0.005370 BFGS: 29 10:43:00 -0.070338 0.005218 BFGS: 30 10:43:00 -0.070354 0.004830 BFGS: 31 10:43:00 -0.070388 0.004021 BFGS: 32 10:43:00 -0.070450 0.002567 BFGS: 33 10:43:00 -0.070526 0.001851 BFGS: 34 10:43:00 -0.070569 0.000774 BFGS: 35 10:43:00 -0.070577 0.000237 BFGS: 36 10:43:01 -0.070578 0.000054 BFGS: 37 10:43:01 -0.070578 0.000003 BFGS: 38 10:43:01 -0.070578 0.000000 BFGS: 39 10:43:01 -0.070578 0.000000 BFGS: 40 10:43:01 -0.070578 0.000000 Minimization converged after 40 steps. Maximum force component: 2.365490329313734e-09 eV/Angstrom Maximum stress component: 3.849232521797362e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.61771571] [0.66666666 0.33333334 0.11771571] [0.66666666 0.33333334 0.38228429] [0.33333333 0.66666667 0.88228429]] cellpar = Cell([[2.8639761467446894, 6.411273727249199e-17, 2.6833347321311894e-37], [-1.4319880733723447, 2.4802760989135697, -7.22673085690455e-36], [-1.1218241607099113e-36, -1.5584413202307335e-37, 10.22368282287047]]) forces = [[ 5.74564315e-36 -9.95174585e-36 2.36549033e-09] [ 1.43641079e-36 -2.23914282e-35 2.36549033e-09] [-1.22094917e-35 2.11474599e-35 -2.36549033e-09] [ 1.14912863e-35 1.99034917e-35 -2.36549033e-09]] stress = [ 1.70907291e-12 1.70907291e-12 -3.84923252e-11 -7.59509289e-36 4.38502893e-36 -1.27658356e-27] energy per atom = -0.017644499056747448 =============================================== ==== 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 10:43:09 -9.331119 2.884469 BFGS: 1 10:43:09 -9.585641 0.070995 BFGS: 2 10:43:09 -9.585729 0.057160 BFGS: 3 10:43:10 -9.585871 0.044776 BFGS: 4 10:43:10 -9.586387 0.104075 BFGS: 5 10:43:10 -9.587514 0.189924 BFGS: 6 10:43:10 -9.589583 0.266611 BFGS: 7 10:43:10 -9.591784 0.296155 BFGS: 8 10:43:10 -9.594059 0.296469 BFGS: 9 10:43:11 -9.596275 0.276944 BFGS: 10 10:43:11 -9.598308 0.243649 BFGS: 11 10:43:11 -9.600066 0.200542 BFGS: 12 10:43:11 -9.601494 0.150165 BFGS: 13 10:43:11 -9.602557 0.094387 BFGS: 14 10:43:12 -9.603240 0.035272 BFGS: 15 10:43:12 -9.603551 0.023072 BFGS: 16 10:43:12 -9.603605 0.039671 BFGS: 17 10:43:12 -9.603647 0.036162 BFGS: 18 10:43:12 -9.603716 0.015394 BFGS: 19 10:43:12 -9.603738 0.015534 BFGS: 20 10:43:13 -9.603761 0.025446 BFGS: 21 10:43:13 -9.603823 0.051734 BFGS: 22 10:43:13 -9.603979 0.093293 BFGS: 23 10:43:13 -9.604407 0.163690 BFGS: 24 10:43:13 -9.605165 0.232305 BFGS: 25 10:43:13 -9.605933 0.273230 BFGS: 26 10:43:14 -9.606730 0.314682 BFGS: 27 10:43:14 -9.607554 0.354184 BFGS: 28 10:43:14 -9.608434 0.390618 BFGS: 29 10:43:14 -9.609393 0.422856 BFGS: 30 10:43:14 -9.610436 0.449479 BFGS: 31 10:43:14 -9.611559 0.468886 BFGS: 32 10:43:14 -9.612757 0.479507 BFGS: 33 10:43:15 -9.614024 0.480012 BFGS: 34 10:43:15 -9.615352 0.469490 BFGS: 35 10:43:15 -9.616733 0.447572 BFGS: 36 10:43:15 -9.618155 0.414554 BFGS: 37 10:43:15 -9.619655 0.369461 BFGS: 38 10:43:15 -9.621309 0.310021 BFGS: 39 10:43:16 -9.623166 0.232499 BFGS: 40 10:43:16 -9.624828 0.153338 BFGS: 41 10:43:16 -9.626017 0.090765 BFGS: 42 10:43:16 -9.626746 0.047454 BFGS: 43 10:43:16 -9.626985 0.028386 BFGS: 44 10:43:16 -9.627000 0.041986 BFGS: 45 10:43:17 -9.627014 0.051968 BFGS: 46 10:43:17 -9.627031 0.078604 BFGS: 47 10:43:17 -9.627033 0.079674 BFGS: 48 10:43:17 -9.627070 0.097165 BFGS: 49 10:43:17 -9.627115 0.103085 BFGS: 50 10:43:17 -9.627205 0.089997 BFGS: 51 10:43:18 -9.627274 0.055997 BFGS: 52 10:43:18 -9.627323 0.015878 BFGS: 53 10:43:18 -9.627333 0.000886 BFGS: 54 10:43:18 -9.627333 0.000196 BFGS: 55 10:43:18 -9.627333 0.000000 BFGS: 56 10:43:19 -9.627333 0.000000 BFGS: 57 10:43:19 -9.627333 0.000000 Minimization converged after 57 steps. Maximum force component: 3.853811149457038e-11 eV/Angstrom Maximum stress component: 1.7311280032294528e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.67780666] [0.66666666 0.33333334 0.17780666] [0.66666666 0.33333334 0.32219334] [0.33333333 0.66666667 0.82219334]] cellpar = Cell([[2.8779929364088734, 4.616141479432868e-17, 1.2041587727108895e-35], [-1.4389964682044367, 2.492414994842257, 3.8320100637721626e-35], [3.4136164683969295e-35, 1.3998605069838173e-34, 5.801062617883635]]) forces = [[-2.30950532e-34 3.20014445e-34 3.85381115e-11] [-1.38570319e-34 -8.00036112e-35 3.85381115e-11] [-1.38570319e-34 3.20014445e-34 -3.85381115e-11] [-7.85231810e-34 2.40010834e-34 -3.85381115e-11]] stress = [-1.81170911e-13 -1.81170911e-13 1.73112800e-12 2.04599135e-32 3.93751218e-33 4.64633320e-29] energy per atom = -2.406833203999023 =============================================== 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