element(s): ['K'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4453', '0.39849545', '1.0096197', '0.99416568', '0.81770974', '0.81821423', '0.47748547'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'K'] representative atom coordinates = [[0.99416568 0.25 0.81770974] [0.81821423 0.25 0.47748547]] spacegroup = 62 cell = [[11.4453, 0, 0], [0, 4.5609, 0], [0, 0, 11.5554]] ========================================= Step Time Energy fmax BFGS: 0 13:06:10 -6.245006 0.234232 BFGS: 1 13:06:10 -6.247744 0.230756 BFGS: 2 13:06:11 -6.282418 0.175912 BFGS: 3 13:06:11 -6.304954 0.115253 BFGS: 4 13:06:11 -6.314556 0.048359 BFGS: 5 13:06:11 -6.314927 0.051001 BFGS: 6 13:06:11 -6.315002 0.051410 BFGS: 7 13:06:11 -6.316547 0.042588 BFGS: 8 13:06:11 -6.316925 0.027862 BFGS: 9 13:06:11 -6.317076 0.019600 BFGS: 10 13:06:11 -6.317146 0.020582 BFGS: 11 13:06:11 -6.317351 0.020455 BFGS: 12 13:06:11 -6.317634 0.016928 BFGS: 13 13:06:11 -6.317921 0.015309 BFGS: 14 13:06:11 -6.318038 0.013553 BFGS: 15 13:06:12 -6.318065 0.015728 BFGS: 16 13:06:12 -6.318079 0.016347 BFGS: 17 13:06:12 -6.318111 0.016480 BFGS: 18 13:06:12 -6.318171 0.015074 BFGS: 19 13:06:12 -6.318253 0.010939 BFGS: 20 13:06:12 -6.318311 0.005885 BFGS: 21 13:06:12 -6.318327 0.003601 BFGS: 22 13:06:13 -6.318330 0.004214 BFGS: 23 13:06:13 -6.318332 0.004435 BFGS: 24 13:06:13 -6.318337 0.004692 BFGS: 25 13:06:14 -6.318348 0.005261 BFGS: 26 13:06:14 -6.318368 0.005779 BFGS: 27 13:06:14 -6.318387 0.004278 BFGS: 28 13:06:15 -6.318396 0.001763 BFGS: 29 13:06:15 -6.318398 0.001436 BFGS: 30 13:06:15 -6.318398 0.001352 BFGS: 31 13:06:16 -6.318398 0.001229 BFGS: 32 13:06:16 -6.318399 0.000974 BFGS: 33 13:06:16 -6.318401 0.000794 BFGS: 34 13:06:16 -6.318402 0.000582 BFGS: 35 13:06:17 -6.318403 0.000227 BFGS: 36 13:06:17 -6.318403 0.000048 BFGS: 37 13:06:17 -6.318403 0.000016 BFGS: 38 13:06:17 -6.318403 0.000014 BFGS: 39 13:06:17 -6.318403 0.000014 BFGS: 40 13:06:18 -6.318403 0.000012 BFGS: 41 13:06:18 -6.318403 0.000009 BFGS: 42 13:06:18 -6.318403 0.000004 BFGS: 43 13:06:19 -6.318403 0.000002 BFGS: 44 13:06:19 -6.318403 0.000000 BFGS: 45 13:06:19 -6.318403 0.000000 BFGS: 46 13:06:20 -6.318403 0.000000 Minimization converged after 46 steps. Maximum force component: 2.114092427160652e-09 eV/Angstrom Maximum stress component: 3.114727250035469e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.99206126 0.25 0.82185214] [0.50793874 0.75 0.32185214] [0.00793874 0.75 0.17814786] [0.49206126 0.25 0.67814786] [0.82448003 0.25 0.47145256] [0.67551997 0.75 0.97145256] [0.17551997 0.75 0.52854744] [0.32448003 0.25 0.02854744]] cellpar = Cell([[11.107125528815862, -9.839847842362774e-37, 0.0], [4.555565922163226e-37, 4.518742465559632, 0.0], [0.0, 0.0, 11.470318533398958]]) forces = [[ 2.11409243e-09 8.35467017e-32 1.12227181e-10] [-2.11409243e-09 -2.78489006e-32 1.12227181e-10] [-2.11409243e-09 -2.78489006e-32 -1.12227181e-10] [ 2.11409243e-09 8.35467017e-32 -1.12227181e-10] [-7.31671368e-10 -2.78489006e-32 -1.45482663e-09] [ 7.31671368e-10 -5.56978011e-32 -1.45482663e-09] [ 7.31671368e-10 2.78489006e-32 1.45482663e-09] [-7.31671368e-10 -5.56978011e-32 1.45482663e-09]] stress = [ 4.45958733e-12 -1.01626555e-11 3.11472725e-11 0.00000000e+00 0.00000000e+00 -1.53490396e-35] energy per atom = -0.7898004094901034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0