element(s): ['O'] 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: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:29:46 -9.543282 2.7733 BFGS: 1 15:29:46 -9.524291 3.5911 BFGS: 2 15:29:46 -9.722276 1.2080 BFGS: 3 15:29:46 -9.776740 1.1585 BFGS: 4 15:29:46 -9.882633 1.0543 BFGS: 5 15:29:46 -9.979963 0.9574 BFGS: 6 15:29:46 -10.069984 0.8681 BFGS: 7 15:29:46 -10.152719 0.7862 BFGS: 8 15:29:46 -10.228228 0.7317 BFGS: 9 15:29:46 -10.296770 0.6698 BFGS: 10 15:29:46 -10.358749 0.6045 BFGS: 11 15:29:46 -10.414639 0.5404 BFGS: 12 15:29:46 -10.464932 0.4799 BFGS: 13 15:29:46 -10.510110 0.4241 BFGS: 14 15:29:46 -10.550624 0.3791 BFGS: 15 15:29:46 -10.586896 0.3396 BFGS: 16 15:29:46 -10.619313 0.3036 BFGS: 17 15:29:46 -10.648231 0.2708 BFGS: 18 15:29:46 -10.673971 0.2410 BFGS: 19 15:29:46 -10.696829 0.2139 BFGS: 20 15:29:46 -10.717075 0.1893 BFGS: 21 15:29:46 -10.734954 0.1670 BFGS: 22 15:29:46 -10.750689 0.1468 BFGS: 23 15:29:46 -10.764485 0.1285 BFGS: 24 15:29:46 -10.776526 0.1119 BFGS: 25 15:29:46 -10.786983 0.0969 BFGS: 26 15:29:46 -10.796009 0.0834 BFGS: 27 15:29:46 -10.803747 0.0712 BFGS: 28 15:29:47 -10.810323 0.0602 BFGS: 29 15:29:47 -10.815856 0.0503 BFGS: 30 15:29:47 -10.820451 0.0415 BFGS: 31 15:29:47 -10.824206 0.0335 BFGS: 32 15:29:47 -10.827209 0.0264 BFGS: 33 15:29:47 -10.829540 0.0200 BFGS: 34 15:29:47 -10.831272 0.0144 BFGS: 35 15:29:47 -10.832473 0.0141 BFGS: 36 15:29:47 -10.833203 0.0159 BFGS: 37 15:29:47 -10.833518 0.0172 BFGS: 38 15:29:47 -10.833543 0.0174 BFGS: 39 15:29:47 -10.833549 0.0173 BFGS: 40 15:29:47 -10.833579 0.0165 BFGS: 41 15:29:47 -10.833639 0.0150 BFGS: 42 15:29:47 -10.833800 0.0113 BFGS: 43 15:29:47 -10.834134 0.0292 BFGS: 44 15:29:47 -10.834570 0.0622 BFGS: 45 15:29:47 -10.835035 0.0910 BFGS: 46 15:29:47 -10.835518 0.0671 BFGS: 47 15:29:47 -10.835616 0.0054 BFGS: 48 15:29:47 -10.835621 0.0086 BFGS: 49 15:29:47 -10.835623 0.0053 BFGS: 50 15:29:47 -10.835624 0.0012 BFGS: 51 15:29:47 -10.835624 0.0001 BFGS: 52 15:29:47 -10.835624 0.0000 BFGS: 53 15:29:47 -10.835624 0.0000 BFGS: 54 15:29:47 -10.835624 0.0000 Minimization converged after 54 steps. Maximum force component: 6.4260988167583425e-09 eV/Angstrom Maximum stress component: 1.7099276993787264e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.67222097] [0.66666666 0.33333334 0.17222097] [0.66666666 0.33333334 0.32777903] [0.33333333 0.66666667 0.82777903]] cellpar = Cell([[3.658180813017924, 1.79098390651799e-17, -1.9877834557326025e-36], [-1.829090406508962, 3.1680775157103342, -2.6418432018647593e-36], [-7.490764943787398e-36, 5.3372958233176285e-36, 8.12836618267774]]) forces = [[ 7.04539997e-34 -1.22029907e-33 6.42609882e-09] [-1.52650333e-33 1.01691589e-33 6.42609882e-09] [-2.11361999e-33 2.03383178e-33 -6.42609882e-09] [ 1.17423333e-34 -2.03383178e-34 -6.42609882e-09]] stress = [-3.21328988e-12 -3.21328988e-12 1.70992770e-10 -2.55281961e-33 -4.42161327e-33 -7.25319178e-28] energy per atom = -2.6018243331196476 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0