element(s): ['Al', 'Co'] AFLOW prototype label: A5B2_hP28_194_ahk_ch Parameter names: ['a', 'c/a', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6036', '0.98991267', '0.53345102', '0.87261969', '0.19531503', '0.059205439'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Co', 'Co'] representative atom coordinates = [[0. 0. 0. ] [0.53345102 0.06690204 0.25 ] [0.19531503 0.39063006 0.44079456] [0.33333333 0.66666667 0.25 ] [0.87261969 0.74523938 0.25 ]] spacegroup = 194 cell = [[7.6036, 0, 0], [-3.8018, 6.5849107602154, 0], [0, 0, 7.5269]] ========================================= Step Time Energy fmax BFGS: 0 14:54:44 -100.470704 1.627712 BFGS: 1 14:54:44 -100.890247 1.608481 BFGS: 2 14:54:44 -101.623300 1.569033 BFGS: 3 14:54:44 -102.178088 1.531930 BFGS: 4 14:54:44 -102.588024 1.505734 BFGS: 5 14:54:44 -102.886264 1.478863 BFGS: 6 14:54:44 -103.102520 1.449162 BFGS: 7 14:54:44 -103.264551 1.416122 BFGS: 8 14:54:44 -103.394908 1.379625 BFGS: 9 14:54:44 -103.508737 1.339995 BFGS: 10 14:54:45 -103.614398 1.297807 BFGS: 11 14:54:45 -103.715748 1.253961 BFGS: 12 14:54:45 -103.815104 1.222321 BFGS: 13 14:54:45 -103.912484 1.189715 BFGS: 14 14:54:45 -104.007604 1.155365 BFGS: 15 14:54:45 -104.100229 1.119600 BFGS: 16 14:54:45 -104.190132 1.082682 BFGS: 17 14:54:45 -104.277121 1.044817 BFGS: 18 14:54:45 -104.361050 1.006175 BFGS: 19 14:54:46 -104.441810 0.966895 BFGS: 20 14:54:46 -104.519322 0.927094 BFGS: 21 14:54:46 -104.593529 0.886874 BFGS: 22 14:54:46 -104.664392 0.846322 BFGS: 23 14:54:46 -104.731881 0.805517 BFGS: 24 14:54:46 -104.795974 0.764532 BFGS: 25 14:54:46 -104.856652 0.723413 BFGS: 26 14:54:46 -104.913905 0.682272 BFGS: 27 14:54:47 -104.967714 0.641107 BFGS: 28 14:54:47 -105.018071 0.599991 BFGS: 29 14:54:47 -105.064969 0.558979 BFGS: 30 14:54:47 -105.108399 0.518123 BFGS: 31 14:54:47 -105.148356 0.477474 BFGS: 32 14:54:47 -105.184836 0.437084 BFGS: 33 14:54:47 -105.217839 0.397005 BFGS: 34 14:54:48 -105.247371 0.357296 BFGS: 35 14:54:48 -105.273439 0.318006 BFGS: 36 14:54:48 -105.296072 0.279152 BFGS: 37 14:54:48 -105.315313 0.240844 BFGS: 38 14:54:48 -105.331249 0.203221 BFGS: 39 14:54:48 -105.344056 0.166517 BFGS: 40 14:54:48 -105.354127 0.153692 BFGS: 41 14:54:48 -105.362192 0.158688 BFGS: 42 14:54:48 -105.368769 0.149104 BFGS: 43 14:54:48 -105.379299 0.115221 BFGS: 44 14:54:48 -105.385323 0.134863 BFGS: 45 14:54:48 -105.388971 0.156170 BFGS: 46 14:54:48 -105.392140 0.165013 BFGS: 47 14:54:48 -105.397552 0.161971 BFGS: 48 14:54:48 -105.403425 0.143366 BFGS: 49 14:54:48 -105.408155 0.122031 BFGS: 50 14:54:48 -105.412439 0.106395 BFGS: 51 14:54:49 -105.416461 0.115185 BFGS: 52 14:54:49 -105.420438 0.121303 BFGS: 53 14:54:49 -105.424665 0.124163 BFGS: 54 14:54:49 -105.429461 0.123164 BFGS: 55 14:54:49 -105.435110 0.117770 BFGS: 56 14:54:49 -105.441790 0.117579 BFGS: 57 14:54:49 -105.449526 0.137620 BFGS: 58 14:54:49 -105.458137 0.169515 BFGS: 59 14:54:49 -105.466914 0.191648 BFGS: 60 14:54:50 -105.476101 0.204230 BFGS: 61 14:54:50 -105.485670 0.207323 BFGS: 62 14:54:50 -105.494853 0.201568 BFGS: 63 14:54:50 -105.503469 0.188692 BFGS: 64 14:54:50 -105.511379 0.170375 BFGS: 65 14:54:50 -105.518472 0.148066 BFGS: 66 14:54:50 -105.524659 0.122955 BFGS: 67 14:54:50 -105.529869 0.096008 BFGS: 68 14:54:51 -105.534047 0.068039 BFGS: 69 14:54:51 -105.537148 0.039793 BFGS: 70 14:54:51 -105.539137 0.024396 BFGS: 71 14:54:51 -105.539971 0.012253 BFGS: 72 14:54:51 -105.540083 0.011347 BFGS: 73 14:54:51 -105.540178 0.004719 BFGS: 74 14:54:51 -105.540184 0.002950 BFGS: 75 14:54:51 -105.540190 0.001660 BFGS: 76 14:54:51 -105.540193 0.000621 BFGS: 77 14:54:51 -105.540193 0.000334 BFGS: 78 14:54:51 -105.540193 0.000101 BFGS: 79 14:54:51 -105.540193 0.000020 BFGS: 80 14:54:51 -105.540193 0.000010 BFGS: 81 14:54:51 -105.540193 0.000003 BFGS: 82 14:54:52 -105.540193 0.000000 BFGS: 83 14:54:52 -105.540193 0.000000 BFGS: 84 14:54:52 -105.540193 0.000000 Minimization converged after 84 steps. Maximum force component: 7.568550521771983e-09 eV/Angstrom Maximum stress component: 1.7539480460818642e-10 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', 'Al', 'Al', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.04776187e-53 2.72731591e-52 5.00000000e-01] [5.37238416e-01 7.44768326e-02 2.50000000e-01] [9.25523167e-01 4.62761584e-01 2.50000000e-01] [5.37238416e-01 4.62761584e-01 2.50000000e-01] [4.62761584e-01 9.25523167e-01 7.50000000e-01] [7.44768326e-02 5.37238416e-01 7.50000000e-01] [4.62761584e-01 5.37238416e-01 7.50000000e-01] [2.01592930e-01 4.03185861e-01 4.60970050e-01] [5.96814139e-01 7.98407070e-01 4.60970050e-01] [2.01592930e-01 7.98407070e-01 4.60970050e-01] [7.98407070e-01 5.96814139e-01 9.60970050e-01] [4.03185861e-01 2.01592930e-01 9.60970050e-01] [7.98407070e-01 2.01592930e-01 9.60970050e-01] [4.03185861e-01 2.01592930e-01 5.39029950e-01] [7.98407070e-01 5.96814139e-01 5.39029950e-01] [7.98407070e-01 2.01592930e-01 5.39029950e-01] [5.96814139e-01 7.98407070e-01 3.90299504e-02] [2.01592930e-01 4.03185861e-01 3.90299504e-02] [2.01592930e-01 7.98407070e-01 3.90299504e-02] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [8.90260296e-01 7.80520591e-01 2.50000000e-01] [2.19479409e-01 1.09739704e-01 2.50000000e-01] [8.90260296e-01 1.09739704e-01 2.50000000e-01] [1.09739704e-01 2.19479409e-01 7.50000000e-01] [7.80520591e-01 8.90260296e-01 7.50000000e-01] [1.09739704e-01 8.90260296e-01 7.50000000e-01]] cellpar = Cell([[7.779780663070158, -2.838398433027961e-17, -3.471573154863691e-37], [-3.889890331535079, 6.737487690089702, 6.068217169797563e-37], [-2.7753210751495223e-36, -1.616443790735308e-36, 8.38698532751947]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.81718094e-25 3.86928255e-09 2.48807847e-46] [-3.35089698e-09 -1.93464128e-09 2.51232226e-47] [ 3.35089698e-09 -1.93464128e-09 -2.73931070e-46] [ 1.81718094e-25 -3.86928255e-09 -2.48807847e-46] [ 3.35089698e-09 1.93464128e-09 -2.51232226e-47] [-3.35089698e-09 1.93464128e-09 2.73931070e-46] [ 5.31640264e-25 3.54721384e-09 1.88755305e-09] [-3.07197730e-09 -1.77360692e-09 1.88755305e-09] [ 3.07197730e-09 -1.77360692e-09 1.88755305e-09] [-1.18049957e-25 -3.54721384e-09 1.88755305e-09] [ 3.07197730e-09 1.77360692e-09 1.88755305e-09] [-3.07197730e-09 1.77360692e-09 1.88755305e-09] [ 3.07197730e-09 1.77360692e-09 -1.88755305e-09] [ 2.84155276e-25 -3.54721384e-09 -1.88755305e-09] [-3.07197730e-09 1.77360692e-09 -1.88755305e-09] [-3.07197730e-09 -1.77360692e-09 -1.88755305e-09] [ 5.20255191e-25 3.54721384e-09 -1.88755305e-09] [ 3.07197730e-09 -1.77360692e-09 -1.88755305e-09] [-4.99443751e-32 -2.42217347e-32 6.71130107e-70] [ 3.19644001e-32 -5.53639650e-32 -4.98643676e-69] [-2.36654544e-25 7.56855052e-09 2.06755151e-31] [-6.55455702e-09 -3.78427526e-09 -1.20607172e-31] [ 6.55455702e-09 -3.78427526e-09 3.44591919e-32] [ 1.06383516e-24 -7.56855052e-09 -2.06755151e-31] [ 6.55455702e-09 3.78427526e-09 -4.91425417e-47] [-6.55455702e-09 3.78427526e-09 -1.37836767e-31]] stress = [-1.75394805e-10 -1.75394805e-10 -7.57990487e-12 2.18130599e-34 -5.96214733e-47 -5.68117733e-26] energy per atom = -3.7692926237091164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0