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 16:39:58 -176.609039 20.988031 BFGS: 1 16:39:58 -183.499432 16.057314 BFGS: 2 16:39:58 -187.402252 14.036248 BFGS: 3 16:39:58 -190.160678 13.017207 BFGS: 4 16:39:59 -192.376510 11.774142 BFGS: 5 16:39:59 -194.348620 10.770968 BFGS: 6 16:40:00 -196.026159 9.712507 BFGS: 7 16:40:00 -197.498514 8.692130 BFGS: 8 16:40:00 -198.780522 7.683232 BFGS: 9 16:40:00 -199.884526 6.688814 BFGS: 10 16:40:01 -200.815768 5.709296 BFGS: 11 16:40:01 -201.578554 4.747906 BFGS: 12 16:40:02 -202.178805 3.809270 BFGS: 13 16:40:02 -202.625555 2.898728 BFGS: 14 16:40:03 -202.931263 2.021690 BFGS: 15 16:40:03 -203.111484 1.183474 BFGS: 16 16:40:04 -203.185509 0.398872 BFGS: 17 16:40:04 -203.193056 0.198443 BFGS: 18 16:40:05 -203.196672 0.137122 BFGS: 19 16:40:05 -203.203428 0.152498 BFGS: 20 16:40:06 -203.208477 0.177703 BFGS: 21 16:40:06 -203.211017 0.134696 BFGS: 22 16:40:07 -203.211730 0.073805 BFGS: 23 16:40:07 -203.212038 0.049887 BFGS: 24 16:40:08 -203.212204 0.030339 BFGS: 25 16:40:08 -203.212284 0.013294 BFGS: 26 16:40:08 -203.212301 0.006297 BFGS: 27 16:40:09 -203.212303 0.003707 BFGS: 28 16:40:09 -203.212304 0.001577 BFGS: 29 16:40:10 -203.212304 0.000334 BFGS: 30 16:40:10 -203.212304 0.000033 BFGS: 31 16:40:11 -203.212304 0.000007 BFGS: 32 16:40:11 -203.212304 0.000001 BFGS: 33 16:40:12 -203.212304 0.000000 BFGS: 34 16:40:12 -203.212304 0.000000 BFGS: 35 16:40:12 -203.212304 0.000000 Minimization converged after 35 steps. Maximum force component: 1.8396292247849681e-09 eV/Angstrom Maximum stress component: 1.7402119844760358e-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 1.04493464e-33] [2.22955853e-01 5.94970869e-01 1.04493464e-33] [5.94970869e-01 7.77044147e-01 1.04493464e-33] [4.05029131e-01 2.22955853e-01 8.70778871e-35] [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 2.17694718e-34] [3.01323352e-01 9.05948151e-01 2.08986929e-33] [9.05948151e-01 6.98676648e-01 3.48311548e-34] [9.40518491e-02 3.01323352e-01 5.22467322e-34] [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([[6.92050925146134, -3.3538592224492576e-18, 3.8957328559593063e-32], [3.3538592224492572e-18, 6.920509251461341, 1.4543580389547962e-17], [-4.760055690913431e-32, 9.224922761468574e-18, 4.423465036306564]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.08351995e-10 1.67274911e-09 3.51531372e-27] [-8.08351995e-10 -1.67274911e-09 -3.51531372e-27] [-1.67274911e-09 8.08351995e-10 1.69876693e-27] [ 1.67274911e-09 -8.08351995e-10 -1.69876693e-27] [ 8.08351995e-10 1.67274911e-09 3.51531372e-27] [-8.08351995e-10 -1.67274911e-09 -3.51531372e-27] [-1.67274911e-09 8.08351995e-10 1.69876693e-27] [ 1.67274911e-09 -8.08351995e-10 -1.69876693e-27] [-1.83962922e-09 5.78550182e-10 1.21583409e-27] [ 1.83962922e-09 -5.78550182e-10 -1.21583409e-27] [-5.78550182e-10 -1.83962922e-09 -3.86514305e-27] [ 5.78550182e-10 1.83962922e-09 3.86688780e-27] [-1.83962922e-09 5.78550182e-10 1.21583409e-27] [ 1.83962922e-09 -5.78550182e-10 -1.21583409e-27] [-5.78550182e-10 -1.83962922e-09 -3.86514305e-27] [ 5.78550182e-10 1.83962922e-09 3.86688780e-27]] stress = [ 5.87174507e-11 5.87174507e-11 -1.74021198e-10 -8.05285358e-34 -3.22114143e-33 8.88388914e-46] energy per atom = -11.289572443856407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0