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 19:18:19 -49.536454 0.951979 BFGS: 1 19:18:19 -49.575788 0.936962 BFGS: 2 19:18:19 -49.720052 0.877283 BFGS: 3 19:18:19 -49.857890 0.799035 BFGS: 4 19:18:19 -49.978010 0.693582 BFGS: 5 19:18:19 -50.070327 0.563597 BFGS: 6 19:18:19 -50.131513 0.419119 BFGS: 7 19:18:19 -50.165376 0.291756 BFGS: 8 19:18:19 -50.180849 0.290201 BFGS: 9 19:18:19 -50.191048 0.280002 BFGS: 10 19:18:19 -50.205436 0.280993 BFGS: 11 19:18:19 -50.215409 0.226730 BFGS: 12 19:18:19 -50.223249 0.158132 BFGS: 13 19:18:19 -50.228231 0.186767 BFGS: 14 19:18:19 -50.241564 0.216567 BFGS: 15 19:18:19 -50.255744 0.190603 BFGS: 16 19:18:19 -50.262503 0.124078 BFGS: 17 19:18:19 -50.264336 0.102743 BFGS: 18 19:18:19 -50.266658 0.087587 BFGS: 19 19:18:19 -50.268332 0.094004 BFGS: 20 19:18:19 -50.271190 0.081162 BFGS: 21 19:18:19 -50.272449 0.054477 BFGS: 22 19:18:19 -50.272848 0.039309 BFGS: 23 19:18:19 -50.272996 0.036359 BFGS: 24 19:18:19 -50.273277 0.025672 BFGS: 25 19:18:19 -50.273595 0.030637 BFGS: 26 19:18:19 -50.273880 0.036003 BFGS: 27 19:18:19 -50.274080 0.032104 BFGS: 28 19:18:20 -50.274280 0.028413 BFGS: 29 19:18:20 -50.274499 0.025763 BFGS: 30 19:18:20 -50.274664 0.017446 BFGS: 31 19:18:20 -50.274723 0.009818 BFGS: 32 19:18:20 -50.274734 0.008131 BFGS: 33 19:18:20 -50.274739 0.008556 BFGS: 34 19:18:20 -50.274751 0.008804 BFGS: 35 19:18:20 -50.274769 0.008248 BFGS: 36 19:18:20 -50.274788 0.006547 BFGS: 37 19:18:20 -50.274797 0.004849 BFGS: 38 19:18:20 -50.274800 0.004072 BFGS: 39 19:18:20 -50.274802 0.003700 BFGS: 40 19:18:20 -50.274805 0.003215 BFGS: 41 19:18:20 -50.274808 0.002790 BFGS: 42 19:18:20 -50.274809 0.002626 BFGS: 43 19:18:20 -50.274809 0.002626 BFGS: 44 19:18:20 -50.274810 0.002590 BFGS: 45 19:18:20 -50.274810 0.002380 BFGS: 46 19:18:20 -50.274811 0.001801 BFGS: 47 19:18:20 -50.274812 0.001034 BFGS: 48 19:18:20 -50.274813 0.000540 BFGS: 49 19:18:20 -50.274813 0.000109 BFGS: 50 19:18:20 -50.274813 0.000013 BFGS: 51 19:18:20 -50.274813 0.000001 BFGS: 52 19:18:20 -50.274813 0.000000 BFGS: 53 19:18:20 -50.274813 0.000000 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