element(s): ['Al', 'H'] AFLOW prototype label: AB3_hR8_167_b_e Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3860903', '2.6843808', '0.89089607'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.64089607 0. 0.25 ]] spacegroup = 167 cell = [[4.3861, 0, 0], [-2.19305, 3.7984740235389, 0], [0, 0, 11.7739]] ========================================= Step Time Energy fmax BFGS: 0 16:56:05 -59.111185 1.731953 BFGS: 1 16:56:05 -59.837469 1.492061 BFGS: 2 16:56:05 -61.114313 1.348013 BFGS: 3 16:56:05 -62.246116 1.067590 BFGS: 4 16:56:05 -62.928789 0.389075 BFGS: 5 16:56:05 -63.040651 0.259649 BFGS: 6 16:56:05 -63.043089 0.251110 BFGS: 7 16:56:05 -63.045502 0.243636 BFGS: 8 16:56:05 -63.052493 0.227100 BFGS: 9 16:56:05 -63.063159 0.208721 BFGS: 10 16:56:05 -63.072944 0.191037 BFGS: 11 16:56:05 -63.082278 0.174103 BFGS: 12 16:56:05 -63.091529 0.157951 BFGS: 13 16:56:05 -63.100983 0.142588 BFGS: 14 16:56:05 -63.110841 0.127997 BFGS: 15 16:56:05 -63.121228 0.121419 BFGS: 16 16:56:05 -63.132212 0.125843 BFGS: 17 16:56:06 -63.143696 0.118254 BFGS: 18 16:56:06 -63.153813 0.089995 BFGS: 19 16:56:06 -63.161270 0.071837 BFGS: 20 16:56:06 -63.166277 0.062091 BFGS: 21 16:56:06 -63.168957 0.051426 BFGS: 22 16:56:07 -63.169602 0.049886 BFGS: 23 16:56:07 -63.169725 0.050614 BFGS: 24 16:56:07 -63.171204 0.057710 BFGS: 25 16:56:07 -63.172528 0.062830 BFGS: 26 16:56:07 -63.174206 0.064606 BFGS: 27 16:56:08 -63.176568 0.062524 BFGS: 28 16:56:08 -63.179664 0.056355 BFGS: 29 16:56:08 -63.183383 0.045299 BFGS: 30 16:56:08 -63.186577 0.035925 BFGS: 31 16:56:08 -63.188756 0.021652 BFGS: 32 16:56:08 -63.189514 0.005331 BFGS: 33 16:56:08 -63.189567 0.002136 BFGS: 34 16:56:09 -63.189582 0.000157 BFGS: 35 16:56:09 -63.189583 0.000017 BFGS: 36 16:56:09 -63.189583 0.000000 BFGS: 37 16:56:09 -63.189583 0.000000 Minimization converged after 37 steps. Maximum force component: 4.58008588843511e-09 eV/Angstrom Maximum stress component: 7.742999841699637e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 1.11349707e-31] [1.39821092e-17 5.84562652e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [5.96223796e-01 2.92281326e-17 2.50000000e-01] [0.00000000e+00 5.96223796e-01 2.50000000e-01] [4.03776204e-01 4.03776204e-01 2.50000000e-01] [2.62890462e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.29557129e-01 5.83333333e-01] [7.04428711e-02 7.37109538e-01 5.83333333e-01] [9.29557129e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.62890462e-01 9.16666667e-01] [7.37109538e-01 7.04428711e-02 9.16666667e-01] [4.03776204e-01 8.76843978e-17 7.50000000e-01] [1.00000000e+00 4.03776204e-01 7.50000000e-01] [5.96223796e-01 5.96223796e-01 7.50000000e-01] [7.04428711e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.37109538e-01 8.33333333e-02] [2.62890462e-01 9.29557129e-01 8.33333333e-02] [7.37109538e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 7.04428711e-02 4.16666667e-01] [9.29557129e-01 2.62890462e-01 4.16666667e-01]] cellpar = Cell([[4.372116297111111, 1.3506281434987305e-19, 1.1578109452459288e-16], [-2.1860581485555555, 3.7863637815981726, 2.311465631462507e-16], [3.114091293317671e-16, 4.546848226879938e-16, 11.201764131133542]]) forces = [[-8.52980860e-49 -1.24542736e-48 -3.06827562e-32] [-5.98783267e-33 4.98152448e-48 1.22731025e-31] [ 5.98783267e-33 -1.03712304e-32 4.79418066e-33] [-7.48479084e-33 2.59280760e-33 -1.07389647e-31] [-8.52980860e-49 -1.24542736e-48 -3.06827562e-32] [ 3.41192344e-48 4.98170946e-48 1.22731025e-31] [ 4.58008589e-09 1.41715549e-28 1.21288300e-25] [-2.29004294e-09 3.96647073e-09 2.42141556e-25] [-2.29004294e-09 -3.96647073e-09 -3.63430209e-25] [ 4.58008589e-09 1.41487382e-28 1.21288545e-25] [-2.29004294e-09 3.96647073e-09 2.42141418e-25] [-2.29004294e-09 -3.96647073e-09 -3.63429691e-25] [ 4.58008589e-09 1.41694807e-28 1.21288269e-25] [-2.29004294e-09 3.96647073e-09 2.42141541e-25] [-2.29004294e-09 -3.96647073e-09 -3.63430173e-25] [-4.58008589e-09 -1.41528867e-28 -1.21288423e-25] [ 2.29004294e-09 -3.96647073e-09 -2.42141664e-25] [ 2.29004294e-09 3.96647073e-09 3.63430178e-25] [-4.58008589e-09 -1.41362928e-28 -1.21288637e-25] [ 2.29004294e-09 -3.96647073e-09 -2.42141679e-25] [ 2.29004294e-09 3.96647073e-09 3.63430086e-25] [-4.58008589e-09 -1.41487382e-28 -1.21288430e-25] [ 2.29004294e-09 -3.96647073e-09 -2.42141652e-25] [ 2.29004294e-09 3.96647073e-09 3.63429964e-25]] stress = [-1.37343986e-10 -1.37343986e-10 7.74299984e-10 -2.81362513e-24 -9.72810800e-25 5.42725971e-27] energy per atom = -2.6328992721358877 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0