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 15:37:27 -9.543282 2.773272 BFGS: 1 15:37:27 -9.524291 3.591104 BFGS: 2 15:37:27 -9.722276 1.207952 BFGS: 3 15:37:27 -9.776740 1.158456 BFGS: 4 15:37:27 -9.882633 1.054259 BFGS: 5 15:37:27 -9.979963 0.957412 BFGS: 6 15:37:27 -10.069984 0.868137 BFGS: 7 15:37:28 -10.152719 0.786177 BFGS: 8 15:37:28 -10.228228 0.731672 BFGS: 9 15:37:28 -10.296770 0.669838 BFGS: 10 15:37:28 -10.358749 0.604505 BFGS: 11 15:37:28 -10.414639 0.540397 BFGS: 12 15:37:28 -10.464932 0.479895 BFGS: 13 15:37:28 -10.510110 0.424063 BFGS: 14 15:37:28 -10.550624 0.379141 BFGS: 15 15:37:28 -10.586896 0.339579 BFGS: 16 15:37:29 -10.619313 0.303561 BFGS: 17 15:37:29 -10.648231 0.270788 BFGS: 18 15:37:29 -10.673971 0.240987 BFGS: 19 15:37:29 -10.696829 0.213907 BFGS: 20 15:37:29 -10.717075 0.189318 BFGS: 21 15:37:29 -10.734954 0.167008 BFGS: 22 15:37:29 -10.750689 0.146783 BFGS: 23 15:37:29 -10.764485 0.128465 BFGS: 24 15:37:29 -10.776526 0.111890 BFGS: 25 15:37:29 -10.786983 0.096909 BFGS: 26 15:37:29 -10.796009 0.083383 BFGS: 27 15:37:29 -10.803747 0.071186 BFGS: 28 15:37:30 -10.810323 0.060202 BFGS: 29 15:37:30 -10.815856 0.050325 BFGS: 30 15:37:30 -10.820451 0.041457 BFGS: 31 15:37:30 -10.824206 0.033508 BFGS: 32 15:37:30 -10.827209 0.026397 BFGS: 33 15:37:30 -10.829540 0.020047 BFGS: 34 15:37:30 -10.831272 0.014391 BFGS: 35 15:37:30 -10.832473 0.014137 BFGS: 36 15:37:30 -10.833203 0.015907 BFGS: 37 15:37:30 -10.833518 0.017227 BFGS: 38 15:37:30 -10.833543 0.017369 BFGS: 39 15:37:30 -10.833549 0.017251 BFGS: 40 15:37:30 -10.833579 0.016528 BFGS: 41 15:37:30 -10.833639 0.015005 BFGS: 42 15:37:30 -10.833800 0.011303 BFGS: 43 15:37:30 -10.834134 0.029221 BFGS: 44 15:37:30 -10.834570 0.062192 BFGS: 45 15:37:30 -10.835035 0.090965 BFGS: 46 15:37:30 -10.835518 0.067085 BFGS: 47 15:37:30 -10.835616 0.005390 BFGS: 48 15:37:30 -10.835621 0.008566 BFGS: 49 15:37:30 -10.835623 0.005262 BFGS: 50 15:37:31 -10.835624 0.001199 BFGS: 51 15:37:31 -10.835624 0.000066 BFGS: 52 15:37:31 -10.835624 0.000002 BFGS: 53 15:37:31 -10.835624 0.000000 BFGS: 54 15:37:31 -10.835624 0.000000 Minimization converged after 54 steps. Maximum force component: 6.4261666477087834e-09 eV/Angstrom Maximum stress component: 1.7099459506407177e-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([[3.6581808130179256, 4.494149447343768e-17, -4.3632210246524025e-34], [-1.8290904065089628, 3.1680775157103356, -1.0896422317815317e-33], [-1.4714016995923118e-33, -3.1223873956708075e-33, 8.128366182677738]]) forces = [[-4.69693332e-34 -2.46851352e-42 6.42616665e-09] [-1.90812917e-34 -1.77960284e-34 6.42616665e-09] [ 1.17423334e-34 2.03383181e-34 -6.42616665e-09] [ 1.32101251e-34 1.77960284e-34 -6.42616665e-09]] stress = [-3.21328035e-12 -3.21328035e-12 1.70994595e-10 -1.02112785e-32 6.31986102e-43 -3.73017177e-29] energy per atom = -2.601824333119646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0