element(s): ['Al', 'Pt'] 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: ['5.4437', '0.74892077', '1.4520455', '0.30440816', '0.39549436', '0.95865506', '0.7918827', '0.83712741', '0.43172681'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pt', 'Pt'] representative atom coordinates = [[0.30440816 0.25 0.39549436] [0.95865506 0.25 0.7918827 ] [0.83712741 0.25 0.43172681]] spacegroup = 62 cell = [[5.4437, 0, 0], [0, 4.0769, 0], [0, 0, 7.9045]] ========================================= Step Time Energy fmax BFGS: 0 14:38:59 -56.966898 1.007379 BFGS: 1 14:38:59 -57.048830 0.937924 BFGS: 2 14:38:59 -57.293378 0.725417 BFGS: 3 14:38:59 -57.483363 0.541616 BFGS: 4 14:38:59 -57.626520 0.486453 BFGS: 5 14:38:59 -57.728454 0.537949 BFGS: 6 14:38:59 -57.796101 0.562461 BFGS: 7 14:38:59 -57.845338 0.550003 BFGS: 8 14:38:59 -57.900073 0.509638 BFGS: 9 14:38:59 -57.984515 0.627471 BFGS: 10 14:38:59 -58.076249 0.712549 BFGS: 11 14:39:00 -58.172006 0.766411 BFGS: 12 14:39:00 -58.268624 0.784502 BFGS: 13 14:39:00 -58.364866 0.753474 BFGS: 14 14:39:00 -58.456825 0.717157 BFGS: 15 14:39:00 -58.532421 0.605165 BFGS: 16 14:39:00 -58.612151 0.466710 BFGS: 17 14:39:00 -58.691401 0.322040 BFGS: 18 14:39:00 -58.723779 0.251632 BFGS: 19 14:39:00 -58.740134 0.278976 BFGS: 20 14:39:00 -58.756814 0.306700 BFGS: 21 14:39:00 -58.784614 0.311512 BFGS: 22 14:39:00 -58.808541 0.264613 BFGS: 23 14:39:00 -58.823344 0.191865 BFGS: 24 14:39:00 -58.829587 0.163764 BFGS: 25 14:39:00 -58.834115 0.177717 BFGS: 26 14:39:00 -58.841598 0.180013 BFGS: 27 14:39:00 -58.853102 0.153931 BFGS: 28 14:39:00 -58.861980 0.100570 BFGS: 29 14:39:00 -58.866081 0.121649 BFGS: 30 14:39:00 -58.868456 0.115637 BFGS: 31 14:39:00 -58.871858 0.120173 BFGS: 32 14:39:00 -58.876676 0.104698 BFGS: 33 14:39:00 -58.881055 0.107805 BFGS: 34 14:39:00 -58.883592 0.086241 BFGS: 35 14:39:00 -58.884791 0.065202 BFGS: 36 14:39:00 -58.885511 0.043232 BFGS: 37 14:39:00 -58.886034 0.018541 BFGS: 38 14:39:00 -58.886194 0.006829 BFGS: 39 14:39:00 -58.886213 0.003837 BFGS: 40 14:39:00 -58.886216 0.003940 BFGS: 41 14:39:00 -58.886218 0.003450 BFGS: 42 14:39:00 -58.886220 0.002041 BFGS: 43 14:39:00 -58.886222 0.000811 BFGS: 44 14:39:00 -58.886222 0.000206 BFGS: 45 14:39:00 -58.886222 0.000168 BFGS: 46 14:39:01 -58.886222 0.000148 BFGS: 47 14:39:01 -58.886222 0.000156 BFGS: 48 14:39:01 -58.886222 0.000164 BFGS: 49 14:39:01 -58.886222 0.000144 BFGS: 50 14:39:01 -58.886222 0.000082 BFGS: 51 14:39:01 -58.886222 0.000027 BFGS: 52 14:39:01 -58.886222 0.000007 BFGS: 53 14:39:01 -58.886222 0.000001 BFGS: 54 14:39:01 -58.886222 0.000000 BFGS: 55 14:39:01 -58.886222 0.000000 Minimization converged after 55 steps. Maximum force component: 9.664663222260165e-10 eV/Angstrom Maximum stress component: 7.482068750383564e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.37954583 0.25 0.41853788] [0.12045417 0.75 0.91853788] [0.62045417 0.75 0.58146212] [0.87954583 0.25 0.08146212] [0.87154091 0.25 0.74727608] [0.62845909 0.75 0.24727608] [0.12845909 0.75 0.25272392] [0.37154091 0.25 0.75272392] [0.87731549 0.25 0.41584461] [0.62268451 0.75 0.91584461] [0.12268451 0.75 0.58415539] [0.37731549 0.25 0.08415539]] cellpar = Cell([[5.552461310400409, 7.865047798499872e-36, 0.0], [-2.134770759022487e-36, 3.9026713552747205, 0.0], [0.0, 0.0, 8.321632453380477]]) forces = [[-4.56209500e-10 -1.92416554e-31 9.66466322e-10] [ 4.56209500e-10 9.62082768e-32 9.66466322e-10] [ 4.56209500e-10 -3.84833107e-31 -9.66466322e-10] [-4.56209500e-10 -9.62082768e-32 -9.66466322e-10] [-1.36604894e-10 -9.62082768e-32 6.42157530e-10] [ 1.36604894e-10 9.62082768e-32 6.42157530e-10] [ 1.36604894e-10 9.62082768e-32 -6.42157530e-10] [-1.36604894e-10 -2.88624830e-31 -6.42157530e-10] [ 5.41390833e-10 7.66878784e-46 5.41314592e-10] [-5.41390833e-10 9.62082768e-32 5.41314592e-10] [-5.41390833e-10 1.92416554e-31 -5.41314592e-10] [ 5.41390833e-10 -9.62082768e-32 -5.41314592e-10]] stress = [-6.40062456e-11 -7.46481358e-11 -7.48206875e-11 0.00000000e+00 0.00000000e+00 2.84408742e-34] energy per atom = -4.907185163241829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0