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 15:34:22 -0.043971 0.014858 BFGS: 1 15:34:22 -0.043977 0.014860 BFGS: 2 15:34:22 -0.045541 0.015107 BFGS: 3 15:34:22 -0.047101 0.015289 BFGS: 4 15:34:22 -0.048646 0.015392 BFGS: 5 15:34:22 -0.050164 0.015398 BFGS: 6 15:34:22 -0.051641 0.015291 BFGS: 7 15:34:22 -0.053060 0.015047 BFGS: 8 15:34:22 -0.054401 0.014644 BFGS: 9 15:34:22 -0.055643 0.014052 BFGS: 10 15:34:22 -0.056760 0.013239 BFGS: 11 15:34:22 -0.057722 0.012326 BFGS: 12 15:34:22 -0.058497 0.014689 BFGS: 13 15:34:22 -0.059050 0.017287 BFGS: 14 15:34:22 -0.059344 0.020124 BFGS: 15 15:34:22 -0.059406 0.021574 BFGS: 16 15:34:22 -0.059455 0.021975 BFGS: 17 15:34:22 -0.059899 0.024057 BFGS: 18 15:34:22 -0.060533 0.025487 BFGS: 19 15:34:22 -0.061481 0.025952 BFGS: 20 15:34:22 -0.062824 0.025100 BFGS: 21 15:34:22 -0.064680 0.022267 BFGS: 22 15:34:22 -0.067301 0.015507 BFGS: 23 15:34:22 -0.069489 0.007038 BFGS: 24 15:34:22 -0.070270 0.005768 BFGS: 25 15:34:22 -0.070327 0.005520 BFGS: 26 15:34:22 -0.070329 0.005467 BFGS: 27 15:34:22 -0.070330 0.005448 BFGS: 28 15:34:22 -0.070332 0.005370 BFGS: 29 15:34:22 -0.070338 0.005218 BFGS: 30 15:34:22 -0.070354 0.004830 BFGS: 31 15:34:22 -0.070388 0.004021 BFGS: 32 15:34:22 -0.070450 0.002567 BFGS: 33 15:34:22 -0.070526 0.001851 BFGS: 34 15:34:22 -0.070569 0.000774 BFGS: 35 15:34:22 -0.070577 0.000237 BFGS: 36 15:34:22 -0.070578 0.000054 BFGS: 37 15:34:22 -0.070578 0.000003 BFGS: 38 15:34:22 -0.070578 0.000000 BFGS: 39 15:34:22 -0.070578 0.000000 BFGS: 40 15:34:23 -0.070578 0.000000 Minimization converged after 40 steps. Maximum force component: 2.3654903068940652e-09 eV/Angstrom Maximum stress component: 3.84923206947861e-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([[2.8639761467446903, 8.840147469372358e-17, 3.596052216418692e-37], [-1.4319880733723451, 2.480276098913572, 5.593226325236287e-37], [9.092082544565266e-37, 2.55602177011339e-35, 10.223682822870472]]) forces = [[ 1.37895436e-34 7.96139668e-35 2.36549031e-09] [ 8.04390041e-35 9.95174585e-35 2.36549031e-09] [-4.59651452e-35 -7.96139668e-35 -2.36549031e-09] [-5.74564315e-35 -9.95174585e-35 -2.36549031e-09]] stress = [ 1.70908197e-12 1.70908197e-12 -3.84923207e-11 1.58231102e-36 -6.02941477e-36 4.02325146e-28] energy per atom = -0.01764449905674744 =============================================== ==== 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 -9.331119 2.884469 BFGS: 1 15:34:24 -9.585641 0.070995 BFGS: 2 15:34:25 -9.585729 0.057160 BFGS: 3 15:34:25 -9.585871 0.044776 BFGS: 4 15:34:25 -9.586387 0.104075 BFGS: 5 15:34:25 -9.587514 0.189924 BFGS: 6 15:34:25 -9.589583 0.266611 BFGS: 7 15:34:25 -9.591784 0.296155 BFGS: 8 15:34:25 -9.594059 0.296469 BFGS: 9 15:34:25 -9.596275 0.276944 BFGS: 10 15:34:25 -9.598308 0.243649 BFGS: 11 15:34:25 -9.600066 0.200542 BFGS: 12 15:34:25 -9.601494 0.150165 BFGS: 13 15:34:25 -9.602557 0.094387 BFGS: 14 15:34:25 -9.603240 0.035272 BFGS: 15 15:34:25 -9.603551 0.023072 BFGS: 16 15:34:25 -9.603605 0.039671 BFGS: 17 15:34:25 -9.603647 0.036162 BFGS: 18 15:34:25 -9.603716 0.015394 BFGS: 19 15:34:25 -9.603738 0.015534 BFGS: 20 15:34:25 -9.603761 0.025446 BFGS: 21 15:34:25 -9.603823 0.051734 BFGS: 22 15:34:25 -9.603979 0.093293 BFGS: 23 15:34:25 -9.604407 0.163690 BFGS: 24 15:34:25 -9.605165 0.232305 BFGS: 25 15:34:25 -9.605933 0.273230 BFGS: 26 15:34:25 -9.606730 0.314682 BFGS: 27 15:34:25 -9.607554 0.354184 BFGS: 28 15:34:25 -9.608434 0.390618 BFGS: 29 15:34:26 -9.609393 0.422856 BFGS: 30 15:34:26 -9.610436 0.449479 BFGS: 31 15:34:26 -9.611559 0.468886 BFGS: 32 15:34:26 -9.612757 0.479507 BFGS: 33 15:34:26 -9.614024 0.480012 BFGS: 34 15:34:26 -9.615352 0.469490 BFGS: 35 15:34:26 -9.616733 0.447572 BFGS: 36 15:34:26 -9.618155 0.414554 BFGS: 37 15:34:26 -9.619655 0.369461 BFGS: 38 15:34:26 -9.621309 0.310021 BFGS: 39 15:34:26 -9.623166 0.232499 BFGS: 40 15:34:26 -9.624828 0.153338 BFGS: 41 15:34:26 -9.626017 0.090765 BFGS: 42 15:34:26 -9.626746 0.047454 BFGS: 43 15:34:26 -9.626985 0.028386 BFGS: 44 15:34:26 -9.627000 0.041986 BFGS: 45 15:34:26 -9.627014 0.051968 BFGS: 46 15:34:26 -9.627031 0.078604 BFGS: 47 15:34:26 -9.627033 0.079674 BFGS: 48 15:34:26 -9.627070 0.097165 BFGS: 49 15:34:26 -9.627115 0.103085 BFGS: 50 15:34:26 -9.627205 0.089997 BFGS: 51 15:34:26 -9.627274 0.055997 BFGS: 52 15:34:26 -9.627323 0.015878 BFGS: 53 15:34:26 -9.627333 0.000886 BFGS: 54 15:34:26 -9.627333 0.000196 BFGS: 55 15:34:26 -9.627333 0.000000 BFGS: 56 15:34:26 -9.627333 0.000000 BFGS: 57 15:34:26 -9.627333 0.000000 Minimization converged after 57 steps. Maximum force component: 3.857178318580605e-11 eV/Angstrom Maximum stress component: 1.7323518197867146e-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([[2.8779929364088725, 1.2887221642130736e-16, 1.1694311959556135e-36], [-1.4389964682044363, 2.4924149948422567, 1.5252656617895e-35], [1.0165852451859787e-35, 1.6392346531070152e-35, 5.801062617883634]]) forces = [[ 5.08091171e-34 4.00018056e-34 3.85717832e-11] [ 1.84760426e-34 9.60043334e-34 3.85717832e-11] [-5.31186224e-34 -3.60016250e-34 -3.85717832e-11] [-1.84760426e-34 -9.60043334e-34 -3.85717832e-11]] stress = [-1.81179781e-13 -1.81179781e-13 1.73235182e-12 -4.54664744e-33 -7.87502437e-33 -6.30562380e-29] energy per atom = -2.406833203999022 =============================================== 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