element(s): ['Al', 'Pt'] AFLOW prototype label: A3B2_hP10_164_abcd_2d Parameter names: ['a', 'c/a', 'z3', 'z4', 'z5', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1124', '2.6878951', '0.22831489', '0.33657854', '0.10567094', '0.59254441'] model name: MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0. 0. 0.22831489] [0.33333333 0.66666667 0.66342146] [0.33333333 0.66666667 0.89432906] [0.33333333 0.66666667 0.40745559]] spacegroup = 164 cell = [[4.1124, 0, 0], [-2.0562, 3.5614428705231, 0], [0, 0, 11.0537]] ========================================= Step Time Energy fmax BFGS: 0 16:35:47 -48.253459 0.905157 BFGS: 1 16:35:47 -48.290811 0.767089 BFGS: 2 16:35:47 -48.367151 0.287115 BFGS: 3 16:35:47 -48.376397 0.255399 BFGS: 4 16:35:47 -48.380841 0.277226 BFGS: 5 16:35:47 -48.387074 0.282009 BFGS: 6 16:35:47 -48.392593 0.252869 BFGS: 7 16:35:47 -48.396033 0.206588 BFGS: 8 16:35:47 -48.399130 0.200152 BFGS: 9 16:35:47 -48.404071 0.197849 BFGS: 10 16:35:47 -48.410788 0.230703 BFGS: 11 16:35:47 -48.416677 0.198265 BFGS: 12 16:35:47 -48.419696 0.127434 BFGS: 13 16:35:47 -48.421519 0.120923 BFGS: 14 16:35:47 -48.423675 0.125827 BFGS: 15 16:35:47 -48.426587 0.107972 BFGS: 16 16:35:47 -48.428886 0.068288 BFGS: 17 16:35:47 -48.429646 0.030880 BFGS: 18 16:35:47 -48.429788 0.020529 BFGS: 19 16:35:47 -48.429832 0.017583 BFGS: 20 16:35:47 -48.429890 0.017828 BFGS: 21 16:35:47 -48.429974 0.016673 BFGS: 22 16:35:47 -48.430034 0.008751 BFGS: 23 16:35:47 -48.430051 0.002292 BFGS: 24 16:35:47 -48.430053 0.001347 BFGS: 25 16:35:47 -48.430053 0.001437 BFGS: 26 16:35:47 -48.430053 0.001369 BFGS: 27 16:35:47 -48.430054 0.000975 BFGS: 28 16:35:47 -48.430054 0.000379 BFGS: 29 16:35:47 -48.430054 0.000128 BFGS: 30 16:35:47 -48.430054 0.000021 BFGS: 31 16:35:47 -48.430054 0.000002 BFGS: 32 16:35:47 -48.430054 0.000000 BFGS: 33 16:35:47 -48.430054 0.000000 Minimization converged after 33 steps. Maximum force component: 4.578070893755066e-09 eV/Angstrom Maximum stress component: 7.194609033411802e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.24734096e-51 1.85283949e-51 5.00000000e-01] [1.84548335e-34 0.00000000e+00 2.40024031e-01] [0.00000000e+00 1.69734298e-34 7.59975969e-01] [3.33333333e-01 6.66666667e-01 6.64837141e-01] [6.66666667e-01 3.33333333e-01 3.35162859e-01] [3.33333333e-01 6.66666667e-01 9.05198402e-01] [6.66666667e-01 3.33333333e-01 9.48015979e-02] [3.33333333e-01 6.66666667e-01 4.04258730e-01] [6.66666667e-01 3.33333333e-01 5.95741270e-01]] cellpar = Cell([[4.164206964957995, -7.675737577224302e-18, -1.7215588810242036e-36], [-2.0821034824789977, 3.6063090182697195, -4.103558556775149e-36], [-7.665915618969317e-36, -1.889190489740177e-35, 10.716890456933669]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.56639068e-32 4.44511906e-32 -4.99215451e-10] [-1.71092712e-32 -2.96341270e-32 4.99215451e-10] [-3.42185425e-32 5.92682541e-32 -4.57807089e-09] [ 6.84370849e-32 -5.92682541e-32 4.57807089e-09] [-6.84370849e-32 5.92682541e-32 1.71762676e-09] [ 6.84370849e-32 -5.92682541e-32 -1.71762676e-09] [-1.02655627e-31 -5.92682541e-32 -5.53375851e-10] [ 1.02655627e-31 5.92682541e-32 5.53375851e-10]] stress = [-7.19460903e-11 -7.19460903e-11 -5.53780754e-11 -4.87848841e-45 -1.69397425e-45 -1.73322319e-27] energy per atom = -4.843005395428794 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0