element(s): ['Al', 'Pd'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4893', '0.74322773', '1.4206001', '0.6990628', '0.89428418', '0.16466362', '0.93266666', '0.040548312', '0.29194873'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd', 'Pd'] representative atom coordinates = [[0.6990628 0.25 0.89428418] [0.16466362 0.25 0.93266666] [0.04054831 0.25 0.29194873]] spacegroup = 62 cell = [[5.4893, 0, 0], [0, 4.0798, 0], [0, 0, 7.7981]] ========================================= Step Time Energy fmax BFGS: 0 13:37:19 -49.536454 0.9520 BFGS: 1 13:37:19 -49.575788 0.9370 BFGS: 2 13:37:19 -49.720052 0.8773 BFGS: 3 13:37:19 -49.857890 0.7990 BFGS: 4 13:37:19 -49.978010 0.6936 BFGS: 5 13:37:19 -50.070327 0.5636 BFGS: 6 13:37:19 -50.131513 0.4191 BFGS: 7 13:37:19 -50.165376 0.2918 BFGS: 8 13:37:19 -50.180849 0.2902 BFGS: 9 13:37:19 -50.191048 0.2800 BFGS: 10 13:37:19 -50.205436 0.2810 BFGS: 11 13:37:19 -50.215409 0.2267 BFGS: 12 13:37:19 -50.223249 0.1581 BFGS: 13 13:37:19 -50.228231 0.1868 BFGS: 14 13:37:19 -50.241564 0.2166 BFGS: 15 13:37:19 -50.255744 0.1906 BFGS: 16 13:37:19 -50.262503 0.1241 BFGS: 17 13:37:19 -50.264336 0.1027 BFGS: 18 13:37:19 -50.266658 0.0876 BFGS: 19 13:37:19 -50.268332 0.0940 BFGS: 20 13:37:19 -50.271190 0.0812 BFGS: 21 13:37:19 -50.272449 0.0545 BFGS: 22 13:37:19 -50.272848 0.0393 BFGS: 23 13:37:19 -50.272996 0.0364 BFGS: 24 13:37:19 -50.273277 0.0257 BFGS: 25 13:37:19 -50.273595 0.0306 BFGS: 26 13:37:19 -50.273880 0.0360 BFGS: 27 13:37:19 -50.274080 0.0321 BFGS: 28 13:37:19 -50.274280 0.0284 BFGS: 29 13:37:19 -50.274499 0.0258 BFGS: 30 13:37:19 -50.274664 0.0174 BFGS: 31 13:37:19 -50.274723 0.0098 BFGS: 32 13:37:19 -50.274734 0.0081 BFGS: 33 13:37:19 -50.274739 0.0086 BFGS: 34 13:37:19 -50.274751 0.0088 BFGS: 35 13:37:19 -50.274769 0.0082 BFGS: 36 13:37:19 -50.274788 0.0065 BFGS: 37 13:37:19 -50.274797 0.0048 BFGS: 38 13:37:19 -50.274800 0.0041 BFGS: 39 13:37:19 -50.274802 0.0037 BFGS: 40 13:37:19 -50.274805 0.0032 BFGS: 41 13:37:19 -50.274808 0.0028 BFGS: 42 13:37:19 -50.274809 0.0026 BFGS: 43 13:37:19 -50.274809 0.0026 BFGS: 44 13:37:19 -50.274810 0.0026 BFGS: 45 13:37:19 -50.274810 0.0024 BFGS: 46 13:37:19 -50.274811 0.0018 BFGS: 47 13:37:19 -50.274812 0.0010 BFGS: 48 13:37:19 -50.274813 0.0005 BFGS: 49 13:37:19 -50.274813 0.0001 BFGS: 50 13:37:19 -50.274813 0.0000 BFGS: 51 13:37:19 -50.274813 0.0000 BFGS: 52 13:37:19 -50.274813 0.0000 BFGS: 53 13:37:19 -50.274813 0.0000 Minimization converged after 53 steps. Maximum force component: 1.0029294992153909e-09 eV/Angstrom Maximum stress component: 4.376928961538972e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.67445294 0.25 0.89091554] [0.82554706 0.75 0.39091554] [0.32554706 0.75 0.10908446] [0.17445294 0.25 0.60908446] [0.16164356 0.25 0.93892865] [0.33835644 0.75 0.43892865] [0.83835644 0.75 0.06107135] [0.66164356 0.25 0.56107135] [0.06937093 0.25 0.28549191] [0.43062907 0.75 0.78549191] [0.93062907 0.75 0.71450809] [0.56937093 0.25 0.21450809]] cellpar = Cell([[5.203710964582471, 2.5493288270182247e-37, 0.0], [1.9077422344204813e-36, 4.0718541092771146, 0.0], [0.0, 0.0, 7.704978766594924]]) forces = [[ 1.46498931e-10 7.17706941e-48 1.00292950e-09] [-1.46498931e-10 -2.50947384e-32 1.00292950e-09] [-1.46498931e-10 -7.17706941e-48 -1.00292950e-09] [ 1.46498931e-10 1.25473692e-32 -1.00292950e-09] [ 1.93711219e-10 9.49002734e-48 -1.10130374e-10] [-1.93711219e-10 -9.49002734e-48 -1.10130374e-10] [-1.93711219e-10 -9.49002734e-48 1.10130374e-10] [ 1.93711219e-10 9.49002734e-48 1.10130374e-10] [-3.43065226e-10 5.01894769e-32 -5.23167504e-10] [ 3.43065226e-10 -5.01894769e-32 -5.23167504e-10] [ 3.43065226e-10 -5.01894769e-32 5.23167504e-10] [-3.43065226e-10 5.01894769e-32 5.23167504e-10]] stress = [-4.37692896e-11 -5.13867787e-12 2.41839307e-11 0.00000000e+00 0.00000000e+00 -5.81721458e-34] energy per atom = -4.189567723841081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0