element(s): ['O', 'Ti'] AFLOW prototype label: A5B4_tI18_87_ah_h Parameter names: ['a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7635', '0.62551933', '0.81391185', '0.41256449', '0.717592', '0.11164628'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.81391185 0.41256449 0. ] [0.717592 0.11164628 0. ]] spacegroup = 87 cell = [[6.7635, 0, 0], [0, 6.7635, 0], [0, 0, 4.2307]] ========================================= Step Time Energy fmax BFGS: 0 16:54:28 -176.609039 20.9880 BFGS: 1 16:54:28 -183.499432 16.0573 BFGS: 2 16:54:29 -187.402252 14.0362 BFGS: 3 16:54:29 -190.160678 13.0172 BFGS: 4 16:54:29 -192.376510 11.7741 BFGS: 5 16:54:29 -194.348620 10.7710 BFGS: 6 16:54:29 -196.026159 9.7125 BFGS: 7 16:54:29 -197.498514 8.6921 BFGS: 8 16:54:29 -198.780522 7.6832 BFGS: 9 16:54:29 -199.884526 6.6888 BFGS: 10 16:54:29 -200.815768 5.7093 BFGS: 11 16:54:29 -201.578554 4.7479 BFGS: 12 16:54:29 -202.178805 3.8093 BFGS: 13 16:54:29 -202.625555 2.8987 BFGS: 14 16:54:29 -202.931263 2.0217 BFGS: 15 16:54:29 -203.111484 1.1835 BFGS: 16 16:54:30 -203.185509 0.3989 BFGS: 17 16:54:30 -203.193056 0.1984 BFGS: 18 16:54:30 -203.196672 0.1371 BFGS: 19 16:54:30 -203.203428 0.1525 BFGS: 20 16:54:30 -203.208477 0.1777 BFGS: 21 16:54:30 -203.211017 0.1347 BFGS: 22 16:54:30 -203.211730 0.0738 BFGS: 23 16:54:30 -203.212038 0.0499 BFGS: 24 16:54:30 -203.212204 0.0303 BFGS: 25 16:54:30 -203.212284 0.0133 BFGS: 26 16:54:30 -203.212301 0.0063 BFGS: 27 16:54:30 -203.212303 0.0037 BFGS: 28 16:54:30 -203.212304 0.0016 BFGS: 29 16:54:30 -203.212304 0.0003 BFGS: 30 16:54:30 -203.212304 0.0000 BFGS: 31 16:54:30 -203.212304 0.0000 BFGS: 32 16:54:30 -203.212304 0.0000 BFGS: 33 16:54:30 -203.212304 0.0000 BFGS: 34 16:54:30 -203.212304 0.0000 BFGS: 35 16:54:30 -203.212304 0.0000 Minimization converged after 35 steps. Maximum force component: 1.839617084329498e-09 eV/Angstrom Maximum stress component: 1.7402072344876928e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.77044147e-01 4.05029131e-01 0.00000000e+00] [2.22955853e-01 5.94970869e-01 0.00000000e+00] [5.94970869e-01 7.77044147e-01 0.00000000e+00] [4.05029131e-01 2.22955853e-01 0.00000000e+00] [2.77044147e-01 9.05029131e-01 5.00000000e-01] [7.22955853e-01 9.49708688e-02 5.00000000e-01] [9.49708688e-02 2.77044147e-01 5.00000000e-01] [9.05029131e-01 7.22955853e-01 5.00000000e-01] [6.98676648e-01 9.40518491e-02 0.00000000e+00] [3.01323352e-01 9.05948151e-01 0.00000000e+00] [9.05948151e-01 6.98676648e-01 3.48311548e-34] [9.40518491e-02 3.01323352e-01 0.00000000e+00] [1.98676648e-01 5.94051849e-01 5.00000000e-01] [8.01323352e-01 4.05948151e-01 5.00000000e-01] [4.05948151e-01 1.98676648e-01 5.00000000e-01] [5.94051849e-01 8.01323352e-01 5.00000000e-01]] cellpar = Cell([[6.9205092514613415, -1.2385705485835421e-18, 4.032383849657967e-33], [1.2385705485835427e-18, 6.920509251461339, 1.4704451492482136e-17], [-4.7183310132396854e-32, 9.250313657319297e-18, 4.423465036306564]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.08356866e-10 1.67274597e-09 3.55419104e-27] [-8.08356866e-10 -1.67274597e-09 -3.55419104e-27] [-1.67274597e-09 8.08356866e-10 1.71756787e-27] [ 1.67274597e-09 -8.08356866e-10 -1.71756787e-27] [ 8.08356866e-10 1.67274597e-09 3.55419104e-27] [-8.08356866e-10 -1.67274597e-09 -3.55419104e-27] [-1.67274597e-09 8.08356866e-10 1.71756787e-27] [ 1.67274597e-09 -8.08356866e-10 -1.71756787e-27] [-1.83961708e-09 5.78534477e-10 1.22968563e-27] [ 1.83961708e-09 -5.78534477e-10 -1.22924944e-27] [-5.78534477e-10 -1.83961708e-09 -3.90875284e-27] [ 5.78534477e-10 1.83961708e-09 3.90875284e-27] [-1.83961708e-09 5.78534477e-10 1.22968563e-27] [ 1.83961708e-09 -5.78534477e-10 -1.22924944e-27] [-5.78534477e-10 -1.83961708e-09 -3.90875284e-27] [ 5.78534477e-10 1.83961708e-09 3.90875284e-27]] stress = [ 5.87173534e-11 5.87173534e-11 -1.74020723e-10 9.44678432e-27 1.40924938e-33 -2.21637019e-45] energy per atom = -11.28957244385642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0