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_000 ==== 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 09:46:04 -6.245006 0.234232 BFGS: 1 09:46:04 -6.247744 0.230756 BFGS: 2 09:46:04 -6.282418 0.175912 BFGS: 3 09:46:04 -6.304954 0.115253 BFGS: 4 09:46:04 -6.314556 0.048359 BFGS: 5 09:46:04 -6.314927 0.051001 BFGS: 6 09:46:04 -6.315002 0.051410 BFGS: 7 09:46:04 -6.316547 0.042588 BFGS: 8 09:46:04 -6.316925 0.027862 BFGS: 9 09:46:04 -6.317076 0.019600 BFGS: 10 09:46:04 -6.317146 0.020582 BFGS: 11 09:46:05 -6.317351 0.020455 BFGS: 12 09:46:05 -6.317634 0.016928 BFGS: 13 09:46:05 -6.317921 0.015309 BFGS: 14 09:46:05 -6.318038 0.013553 BFGS: 15 09:46:05 -6.318065 0.015728 BFGS: 16 09:46:05 -6.318079 0.016347 BFGS: 17 09:46:05 -6.318111 0.016480 BFGS: 18 09:46:05 -6.318171 0.015074 BFGS: 19 09:46:05 -6.318253 0.010939 BFGS: 20 09:46:05 -6.318311 0.005885 BFGS: 21 09:46:05 -6.318327 0.003601 BFGS: 22 09:46:05 -6.318330 0.004214 BFGS: 23 09:46:05 -6.318332 0.004435 BFGS: 24 09:46:06 -6.318337 0.004692 BFGS: 25 09:46:06 -6.318348 0.005261 BFGS: 26 09:46:06 -6.318368 0.005779 BFGS: 27 09:46:06 -6.318387 0.004278 BFGS: 28 09:46:06 -6.318396 0.001763 BFGS: 29 09:46:06 -6.318398 0.001436 BFGS: 30 09:46:07 -6.318398 0.001352 BFGS: 31 09:46:07 -6.318398 0.001229 BFGS: 32 09:46:07 -6.318399 0.000974 BFGS: 33 09:46:07 -6.318401 0.000794 BFGS: 34 09:46:08 -6.318402 0.000582 BFGS: 35 09:46:08 -6.318403 0.000227 BFGS: 36 09:46:08 -6.318403 0.000048 BFGS: 37 09:46:08 -6.318403 0.000016 BFGS: 38 09:46:09 -6.318403 0.000014 BFGS: 39 09:46:09 -6.318403 0.000014 BFGS: 40 09:46:09 -6.318403 0.000012 BFGS: 41 09:46:09 -6.318403 0.000009 BFGS: 42 09:46:09 -6.318403 0.000004 BFGS: 43 09:46:09 -6.318403 0.000002 BFGS: 44 09:46:09 -6.318403 0.000000 BFGS: 45 09:46:10 -6.318403 0.000000 BFGS: 46 09:46:10 -6.318403 0.000000 Minimization converged after 46 steps. Maximum force component: 2.1140921617479606e-09 eV/Angstrom Maximum stress component: 3.114727539307674e-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, -1.1463465204184855e-37, 0.0], [-3.1486175898792973e-37, 4.518742465559633, 0.0], [0.0, 0.0, 11.470318533398958]]) forces = [[ 2.11409216e-09 -2.78489006e-32 1.12225536e-10] [-2.11409216e-09 2.18191663e-47 1.12225536e-10] [-2.11409216e-09 2.78489006e-32 -1.12225536e-10] [ 2.11409216e-09 -2.18191663e-47 -1.12225536e-10] [-7.31669657e-10 2.78489006e-32 -1.45482726e-09] [ 7.31669657e-10 -6.96222514e-32 -1.45482726e-09] [ 7.31669657e-10 -2.78489006e-32 1.45482726e-09] [-7.31669657e-10 7.55143141e-48 1.45482726e-09]] stress = [ 4.45959157e-12 -1.01626401e-11 3.11472754e-11 0.00000000e+00 0.00000000e+00 4.27943710e-49] energy per atom = -0.789800409490104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0