element(s): ['Al', 'Co'] AFLOW prototype label: A9B2_mP22_14_a4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4146', '0.82412423', '0.91583286', '148.617', '0.35885633', '0.019535541', '0.71865394', '0.16230259', '0.30015505', '0.30322891', '0.1340445', '0.65929562', '0.24118451', '0.46586215', '0.12841632', '0.36267522', '0.34486289', '0.69610656', '0.69561547'] model name: MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.64114367 0.01953554 0.64020239] [0.83769741 0.30015505 0.85907368] [0.8659555 0.65929562 0.89285999] [0.53413785 0.12841632 0.10318693] [0.65513711 0.69610656 0.64924742]] spacegroup = 14 cell = [[4.9375, 0, 0], [0, 7.7588, 0], [1.021410746173, 0, 8.5614866073365]] ========================================= Step Time Energy fmax BFGS: 0 16:03:19 -80.835734 0.446316 BFGS: 1 16:03:20 -80.862308 0.355515 BFGS: 2 16:03:20 -80.932995 0.274916 BFGS: 3 16:03:20 -80.939898 0.274586 BFGS: 4 16:03:20 -80.967580 0.266213 BFGS: 5 16:03:20 -80.976553 0.255660 BFGS: 6 16:03:20 -80.984368 0.238223 BFGS: 7 16:03:20 -80.992318 0.215324 BFGS: 8 16:03:20 -81.004443 0.175333 BFGS: 9 16:03:20 -81.013968 0.153524 BFGS: 10 16:03:20 -81.019756 0.129467 BFGS: 11 16:03:20 -81.024047 0.120018 BFGS: 12 16:03:20 -81.029787 0.127933 BFGS: 13 16:03:20 -81.036870 0.128064 BFGS: 14 16:03:20 -81.042881 0.121425 BFGS: 15 16:03:20 -81.046741 0.129255 BFGS: 16 16:03:20 -81.050447 0.131118 BFGS: 17 16:03:20 -81.056300 0.127509 BFGS: 18 16:03:20 -81.063522 0.139756 BFGS: 19 16:03:20 -81.070580 0.123086 BFGS: 20 16:03:21 -81.076712 0.102561 BFGS: 21 16:03:21 -81.081212 0.109741 BFGS: 22 16:03:21 -81.084482 0.101191 BFGS: 23 16:03:21 -81.089238 0.091940 BFGS: 24 16:03:21 -81.092587 0.086378 BFGS: 25 16:03:21 -81.094799 0.070012 BFGS: 26 16:03:21 -81.096233 0.064208 BFGS: 27 16:03:21 -81.097862 0.059398 BFGS: 28 16:03:21 -81.099551 0.056841 BFGS: 29 16:03:21 -81.100815 0.064763 BFGS: 30 16:03:21 -81.101586 0.061384 BFGS: 31 16:03:21 -81.102255 0.052760 BFGS: 32 16:03:21 -81.103075 0.041640 BFGS: 33 16:03:21 -81.103826 0.032648 BFGS: 34 16:03:21 -81.104220 0.029549 BFGS: 35 16:03:21 -81.104385 0.024924 BFGS: 36 16:03:21 -81.104527 0.023207 BFGS: 37 16:03:21 -81.104714 0.021362 BFGS: 38 16:03:22 -81.104878 0.019523 BFGS: 39 16:03:22 -81.104986 0.018341 BFGS: 40 16:03:22 -81.105077 0.018083 BFGS: 41 16:03:22 -81.105218 0.019656 BFGS: 42 16:03:22 -81.105423 0.021555 BFGS: 43 16:03:22 -81.105619 0.022674 BFGS: 44 16:03:22 -81.105730 0.022394 BFGS: 45 16:03:22 -81.105797 0.021571 BFGS: 46 16:03:22 -81.105897 0.020296 BFGS: 47 16:03:22 -81.106117 0.024036 BFGS: 48 16:03:22 -81.106534 0.030977 BFGS: 49 16:03:22 -81.107094 0.032022 BFGS: 50 16:03:22 -81.107495 0.020619 BFGS: 51 16:03:22 -81.107631 0.012220 BFGS: 52 16:03:22 -81.107674 0.012436 BFGS: 53 16:03:22 -81.107719 0.012521 BFGS: 54 16:03:22 -81.107788 0.012204 BFGS: 55 16:03:22 -81.107854 0.011177 BFGS: 56 16:03:22 -81.107893 0.011872 BFGS: 57 16:03:23 -81.107917 0.012344 BFGS: 58 16:03:23 -81.107948 0.012510 BFGS: 59 16:03:23 -81.108001 0.012038 BFGS: 60 16:03:23 -81.108073 0.013713 BFGS: 61 16:03:23 -81.108140 0.014921 BFGS: 62 16:03:23 -81.108192 0.012774 BFGS: 63 16:03:23 -81.108244 0.014338 BFGS: 64 16:03:23 -81.108306 0.013136 BFGS: 65 16:03:23 -81.108358 0.007184 BFGS: 66 16:03:23 -81.108379 0.003079 BFGS: 67 16:03:23 -81.108383 0.002756 BFGS: 68 16:03:23 -81.108385 0.002644 BFGS: 69 16:03:23 -81.108388 0.002744 BFGS: 70 16:03:23 -81.108395 0.003162 BFGS: 71 16:03:23 -81.108402 0.003502 BFGS: 72 16:03:23 -81.108406 0.002681 BFGS: 73 16:03:23 -81.108408 0.002139 BFGS: 74 16:03:24 -81.108410 0.002663 BFGS: 75 16:03:24 -81.108413 0.003377 BFGS: 76 16:03:24 -81.108419 0.003692 BFGS: 77 16:03:24 -81.108424 0.003207 BFGS: 78 16:03:24 -81.108428 0.002420 BFGS: 79 16:03:24 -81.108429 0.001955 BFGS: 80 16:03:24 -81.108431 0.001790 BFGS: 81 16:03:24 -81.108433 0.001606 BFGS: 82 16:03:24 -81.108434 0.000952 BFGS: 83 16:03:25 -81.108434 0.000523 BFGS: 84 16:03:25 -81.108434 0.000501 BFGS: 85 16:03:25 -81.108434 0.000504 BFGS: 86 16:03:25 -81.108435 0.000566 BFGS: 87 16:03:25 -81.108435 0.000673 BFGS: 88 16:03:25 -81.108436 0.000626 BFGS: 89 16:03:25 -81.108436 0.000317 BFGS: 90 16:03:25 -81.108436 0.000091 BFGS: 91 16:03:25 -81.108436 0.000054 BFGS: 92 16:03:25 -81.108436 0.000052 BFGS: 93 16:03:25 -81.108436 0.000046 BFGS: 94 16:03:26 -81.108436 0.000035 BFGS: 95 16:03:26 -81.108436 0.000020 BFGS: 96 16:03:26 -81.108436 0.000008 BFGS: 97 16:03:26 -81.108436 0.000002 BFGS: 98 16:03:26 -81.108436 0.000000 BFGS: 99 16:03:26 -81.108436 0.000000 BFGS: 100 16:03:26 -81.108436 0.000000 Minimization converged after 100 steps. Maximum force component: 6.579520374708215e-10 eV/Angstrom Maximum stress component: 2.6983264031450706e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.63971153 0.02688499 0.63913554] [0.36028847 0.52688499 0.86086446] [0.36028847 0.97311501 0.36086446] [0.63971153 0.47311501 0.13913554] [0.82279701 0.29174655 0.84943881] [0.17720299 0.79174655 0.65056119] [0.17720299 0.70825345 0.15056119] [0.82279701 0.20825345 0.34943881] [0.87224567 0.65828752 0.89840299] [0.12775433 0.15828752 0.60159701] [0.12775433 0.34171248 0.10159701] [0.87224567 0.84171248 0.39840299] [0.54395157 0.12392157 0.10078665] [0.45604843 0.62392157 0.39921335] [0.45604843 0.87607843 0.89921335] [0.54395157 0.37607843 0.60078665] [0.6550561 0.69685881 0.65250907] [0.3449439 0.19685881 0.84749093] [0.3449439 0.30314119 0.34749093] [0.6550561 0.80314119 0.15250907]] cellpar = Cell([[5.130636944818884, -2.444745283445264e-19, -0.10210417975029352], [-2.5806845197749215e-19, 7.629940238996173, 4.7095459402079e-18], [0.8885560203837456, 5.246734204472196e-18, 8.502447315079541]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.15780204e-10 -1.91991988e-10 1.71040745e-10] [ 2.15780204e-10 -1.91991988e-10 -1.71040745e-10] [ 2.15780204e-10 1.91991988e-10 -1.71040745e-10] [-2.15780204e-10 1.91991988e-10 1.71040745e-10] [ 3.24854661e-11 6.57952037e-10 1.81284344e-10] [-3.24854661e-11 6.57952037e-10 -1.81284344e-10] [-3.24854661e-11 -6.57952037e-10 -1.81284344e-10] [ 3.24854661e-11 -6.57952037e-10 1.81284344e-10] [-2.12440215e-10 3.54947023e-10 1.45491993e-10] [ 2.12440215e-10 3.54947023e-10 -1.45491993e-10] [ 2.12440215e-10 -3.54947023e-10 -1.45491993e-10] [-2.12440215e-10 -3.54947023e-10 1.45491993e-10] [ 3.60857721e-10 -6.80896572e-11 1.07758341e-10] [-3.60857721e-10 -6.80896572e-11 -1.07758341e-10] [-3.60857721e-10 6.80896572e-11 -1.07758341e-10] [ 3.60857721e-10 6.80896572e-11 1.07758341e-10] [-7.85844254e-11 -4.31375415e-10 3.60723720e-10] [ 7.85844254e-11 -4.31375415e-10 -3.60723720e-10] [ 7.85844254e-11 4.31375415e-10 -3.60723720e-10] [-7.85844254e-11 4.31375415e-10 3.60723720e-10]] stress = [-2.69832640e-11 -1.68952493e-11 -1.85396008e-11 -4.52951126e-27 3.28555967e-12 8.03052453e-28] energy per atom = -3.686747083831183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0