element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 12:01:05 -98.832263 0.616811 BFGS: 1 12:01:05 -98.885705 0.610681 BFGS: 2 12:01:06 -99.082782 0.569425 BFGS: 3 12:01:06 -99.155738 0.520006 BFGS: 4 12:01:06 -99.175156 0.493113 BFGS: 5 12:01:06 -99.214987 0.446234 BFGS: 6 12:01:06 -99.253597 0.406015 BFGS: 7 12:01:06 -99.290454 0.369439 BFGS: 8 12:01:06 -99.324007 0.334614 BFGS: 9 12:01:07 -99.354507 0.300527 BFGS: 10 12:01:07 -99.383133 0.266603 BFGS: 11 12:01:07 -99.410828 0.259254 BFGS: 12 12:01:07 -99.437918 0.295198 BFGS: 13 12:01:07 -99.464215 0.308568 BFGS: 14 12:01:07 -99.489159 0.299474 BFGS: 15 12:01:07 -99.511864 0.266852 BFGS: 16 12:01:08 -99.531051 0.206959 BFGS: 17 12:01:08 -99.544646 0.155448 BFGS: 18 12:01:08 -99.548776 0.158990 BFGS: 19 12:01:08 -99.551050 0.153290 BFGS: 20 12:01:08 -99.552424 0.145112 BFGS: 21 12:01:08 -99.553268 0.140155 BFGS: 22 12:01:08 -99.554693 0.133907 BFGS: 23 12:01:09 -99.556991 0.125212 BFGS: 24 12:01:09 -99.560930 0.134635 BFGS: 25 12:01:09 -99.565444 0.139107 BFGS: 26 12:01:09 -99.569832 0.114956 BFGS: 27 12:01:09 -99.573544 0.068786 BFGS: 28 12:01:09 -99.575438 0.012246 BFGS: 29 12:01:09 -99.575636 0.004077 BFGS: 30 12:01:10 -99.575676 0.001630 BFGS: 31 12:01:10 -99.575676 0.000453 BFGS: 32 12:01:10 -99.575676 0.000042 BFGS: 33 12:01:10 -99.575676 0.000008 BFGS: 34 12:01:10 -99.575676 0.000001 BFGS: 35 12:01:10 -99.575676 0.000000 BFGS: 36 12:01:10 -99.575676 0.000000 BFGS: 37 12:01:11 -99.575676 0.000000 BFGS: 38 12:01:11 -99.575676 0.000000 Minimization converged after 38 steps. Maximum force component: 1.6886116847147608e-09 eV/Angstrom Maximum stress component: 3.3752321082508425e-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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 2.11003096e-32 2.51186601e-01] [5.00000000e-01 5.00000000e-01 7.51186601e-01] [1.07466579e-32 5.00000000e-01 5.01186601e-01] [5.00000000e-01 0.00000000e+00 1.18660137e-03] [5.00000000e-01 1.67210001e-32 4.98813399e-01] [1.06333617e-33 5.00000000e-01 9.98813399e-01] [5.00000000e-01 5.00000000e-01 2.48813399e-01] [8.23795015e-35 4.77742859e-33 7.48813399e-01] [0.00000000e+00 7.96238098e-33 4.16411390e-01] [5.00000000e-01 5.00000000e-01 9.16411390e-01] [6.21490184e-33 5.00000000e-01 6.66411390e-01] [5.00000000e-01 3.98119049e-34 1.66411390e-01] [5.00000000e-01 0.00000000e+00 3.33588610e-01] [2.06819365e-32 5.00000000e-01 8.33588610e-01] [5.00000000e-01 5.00000000e-01 8.35886096e-02] [0.00000000e+00 0.00000000e+00 5.83588610e-01] [5.28356870e-33 2.18965477e-33 7.90408920e-02] [5.00000000e-01 5.00000000e-01 5.79040892e-01] [1.01817895e-33 5.00000000e-01 3.29040892e-01] [5.00000000e-01 0.00000000e+00 8.29040892e-01] [5.00000000e-01 0.00000000e+00 6.70959108e-01] [4.63507360e-33 5.00000000e-01 1.70959108e-01] [5.00000000e-01 5.00000000e-01 4.20959108e-01] [1.81305412e-32 0.00000000e+00 9.20959108e-01]] cellpar = Cell([[3.870058363550721, -5.336632570661421e-37, 5.487562770961698e-41], [3.7504203584904e-38, 3.870058363550723, 8.482376109998795e-18], [2.3772297861298932e-39, 5.090166444966023e-17, 24.436925751772883]]) forces = [[ 1.69165124e-50 3.62219355e-28 1.73894657e-10] [-4.77021522e-32 3.62219355e-28 1.73894657e-10] [ 1.69165124e-50 3.62219355e-28 1.73894657e-10] [ 1.69165124e-50 3.62219355e-28 1.73894657e-10] [-1.69165124e-50 -3.62219355e-28 -1.73894657e-10] [-1.69165124e-50 -3.62219355e-28 -1.73894657e-10] [-1.69165124e-50 -3.62219355e-28 -1.73894657e-10] [-1.69165124e-50 -3.62219355e-28 -1.73894657e-10] [-1.56458040e-50 -3.35106125e-28 -1.60832307e-10] [-1.56458040e-50 -3.35201529e-28 -1.60832307e-10] [ 9.54043045e-32 -3.35010721e-28 -1.60832307e-10] [-1.43106457e-31 -3.35010721e-28 -1.60832307e-10] [ 1.56458040e-50 3.35106125e-28 1.60832307e-10] [ 1.56458040e-50 3.35106125e-28 1.60832307e-10] [-4.77021522e-32 3.35010721e-28 1.60832307e-10] [ 1.56458040e-50 3.35010721e-28 1.60832307e-10] [ 1.64268535e-49 3.51725151e-27 1.68861168e-09] [ 1.64268535e-49 3.51725151e-27 1.68861168e-09] [ 9.54043045e-32 3.51734691e-27 1.68861168e-09] [ 9.54043045e-32 3.51744232e-27 1.68861168e-09] [-1.64268535e-49 -3.51734691e-27 -1.68861168e-09] [-1.64268535e-49 -3.51744232e-27 -1.68861168e-09] [ 9.54043045e-32 -3.51734691e-27 -1.68861168e-09] [ 9.54043045e-32 -3.51734691e-27 -1.68861168e-09]] stress = [ 9.48788803e-12 9.48788803e-12 3.37523211e-11 -1.11259244e-26 -2.60667191e-34 8.59420984e-50] energy per atom = -4.14898651908363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0