element(s): ['Al', 'H'] AFLOW prototype label: AB3_oP24_58_ag_c2gh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3988', '1.360469', '1.0653293', '0.28890902', '0.58601857', '0.60031131', '0.64005599', '0.17779494', '0.80239021', '0.20393796', '0.086471435', '0.20045861'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'H', 'H', 'H', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.28890902 0.58601857 0. ] [0. 0.5 0. ] [0.60031131 0.64005599 0. ] [0.17779494 0.80239021 0. ] [0.20393796 0.08647143 0.20045861]] spacegroup = 58 cell = [[5.3988, 0, 0], [0, 7.3449, 0], [0, 0, 5.7515]] ========================================= Step Time Energy fmax BFGS: 0 15:50:32 -61.191416 1.089300 BFGS: 1 15:50:32 -61.407075 1.027381 BFGS: 2 15:50:32 -62.026493 0.748218 BFGS: 3 15:50:32 -62.442474 0.430008 BFGS: 4 15:50:32 -62.572299 0.255318 BFGS: 5 15:50:32 -62.588041 0.289191 BFGS: 6 15:50:33 -62.672531 0.545159 BFGS: 7 15:50:33 -62.779573 0.436359 BFGS: 8 15:50:33 -62.807250 0.412591 BFGS: 9 15:50:33 -62.810748 0.427127 BFGS: 10 15:50:33 -62.868161 0.381069 BFGS: 11 15:50:33 -62.877264 0.171100 BFGS: 12 15:50:33 -62.884515 0.125713 BFGS: 13 15:50:33 -62.894788 0.158982 BFGS: 14 15:50:33 -62.898924 0.159582 BFGS: 15 15:50:33 -62.906327 0.136717 BFGS: 16 15:50:33 -62.915660 0.138685 BFGS: 17 15:50:33 -62.929549 0.137064 BFGS: 18 15:50:33 -62.939089 0.133643 BFGS: 19 15:50:33 -62.945540 0.153857 BFGS: 20 15:50:33 -62.950703 0.165079 BFGS: 21 15:50:33 -62.960596 0.165569 BFGS: 22 15:50:33 -62.974000 0.155866 BFGS: 23 15:50:34 -62.986537 0.143181 BFGS: 24 15:50:34 -62.998371 0.127556 BFGS: 25 15:50:34 -63.008507 0.120262 BFGS: 26 15:50:34 -63.015927 0.104150 BFGS: 27 15:50:34 -63.020279 0.096948 BFGS: 28 15:50:34 -63.022593 0.080326 BFGS: 29 15:50:34 -63.026402 0.052005 BFGS: 30 15:50:34 -63.027628 0.050998 BFGS: 31 15:50:34 -63.028287 0.048245 BFGS: 32 15:50:34 -63.029001 0.044090 BFGS: 33 15:50:34 -63.030218 0.040960 BFGS: 34 15:50:34 -63.031536 0.036035 BFGS: 35 15:50:34 -63.032357 0.039567 BFGS: 36 15:50:34 -63.032614 0.039991 BFGS: 37 15:50:35 -63.032708 0.038959 BFGS: 38 15:50:35 -63.032843 0.037172 BFGS: 39 15:50:35 -63.033160 0.037969 BFGS: 40 15:50:35 -63.033857 0.040689 BFGS: 41 15:50:35 -63.035183 0.040848 BFGS: 42 15:50:35 -63.036632 0.045538 BFGS: 43 15:50:35 -63.037799 0.046159 BFGS: 44 15:50:35 -63.038614 0.038877 BFGS: 45 15:50:35 -63.038928 0.031114 BFGS: 46 15:50:35 -63.039283 0.027045 BFGS: 47 15:50:35 -63.039693 0.019295 BFGS: 48 15:50:36 -63.040027 0.016016 BFGS: 49 15:50:36 -63.040155 0.012432 BFGS: 50 15:50:36 -63.040185 0.011007 BFGS: 51 15:50:36 -63.040206 0.010421 BFGS: 52 15:50:36 -63.040245 0.010024 BFGS: 53 15:50:36 -63.040287 0.010308 BFGS: 54 15:50:36 -63.040313 0.011111 BFGS: 55 15:50:36 -63.040323 0.011653 BFGS: 56 15:50:36 -63.040331 0.011953 BFGS: 57 15:50:36 -63.040352 0.012253 BFGS: 58 15:50:36 -63.040401 0.012375 BFGS: 59 15:50:37 -63.040513 0.012597 BFGS: 60 15:50:37 -63.040726 0.017490 BFGS: 61 15:50:37 -63.040994 0.016801 BFGS: 62 15:50:37 -63.041167 0.008812 BFGS: 63 15:50:37 -63.041206 0.003260 BFGS: 64 15:50:37 -63.041210 0.003584 BFGS: 65 15:50:37 -63.041212 0.003649 BFGS: 66 15:50:38 -63.041218 0.003661 BFGS: 67 15:50:38 -63.041230 0.003431 BFGS: 68 15:50:38 -63.041253 0.002850 BFGS: 69 15:50:38 -63.041278 0.002239 BFGS: 70 15:50:38 -63.041291 0.001053 BFGS: 71 15:50:38 -63.041293 0.000185 BFGS: 72 15:50:38 -63.041293 0.000019 BFGS: 73 15:50:38 -63.041293 0.000001 BFGS: 74 15:50:39 -63.041293 0.000000 BFGS: 75 15:50:39 -63.041293 0.000000 BFGS: 76 15:50:39 -63.041293 0.000000 Minimization converged after 76 steps. Maximum force component: 8.165414814784167e-09 eV/Angstrom Maximum stress component: 2.9457594113729976e-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 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.75943579e-01 5.97498493e-01 8.55757592e-36] [7.24056421e-01 4.02501507e-01 3.38072175e-35] [2.24056421e-01 9.74984928e-02 5.00000000e-01] [7.75943579e-01 9.02501507e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.51128696e-53 5.00000000e-01] [5.84636909e-01 6.19131745e-01 7.46622584e-37] [4.15363091e-01 3.80868255e-01 1.17531104e-36] [9.15363091e-01 1.19131745e-01 5.00000000e-01] [8.46369095e-02 8.80868255e-01 5.00000000e-01] [1.97583289e-01 8.20069580e-01 3.73309857e-37] [8.02416711e-01 1.79930420e-01 0.00000000e+00] [3.02416711e-01 3.20069580e-01 5.00000000e-01] [6.97583289e-01 6.79930420e-01 5.00000000e-01] [1.63625305e-01 1.03219380e-01 2.09186999e-01] [8.36374695e-01 8.96780620e-01 2.09186999e-01] [3.36374695e-01 6.03219380e-01 2.90813001e-01] [6.63625305e-01 3.96780620e-01 2.90813001e-01] [8.36374695e-01 8.96780620e-01 7.90813001e-01] [1.63625305e-01 1.03219380e-01 7.90813001e-01] [6.63625305e-01 3.96780620e-01 7.09186999e-01] [3.36374695e-01 6.03219380e-01 7.09186999e-01]] cellpar = Cell([[5.266544614802005, -3.718451082235853e-36, 0.0], [1.2508700146354307e-35, 7.025244642763797, 0.0], [0.0, 0.0, 5.652274083904168]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.37599997e-09 -4.89704489e-09 0.00000000e+00] [-5.37599997e-09 4.89704489e-09 0.00000000e+00] [-5.37599997e-09 -4.89704489e-09 0.00000000e+00] [ 5.37599997e-09 4.89704489e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.16541481e-09 -3.32410427e-09 1.74174143e-32] [-8.16541481e-09 3.32410427e-09 1.39339314e-31] [-8.16541481e-09 -3.32410427e-09 -6.96696570e-32] [ 8.16541481e-09 3.32410427e-09 -1.04504486e-31] [-1.12822967e-09 -1.07416867e-09 0.00000000e+00] [ 1.12822967e-09 1.07416867e-09 0.00000000e+00] [ 1.12822967e-09 -1.07416867e-09 0.00000000e+00] [-1.12822967e-09 1.07416867e-09 0.00000000e+00] [ 2.39609877e-09 9.86083603e-10 -1.23974185e-09] [-2.39609877e-09 -9.86083603e-10 -1.23974185e-09] [-2.39609877e-09 9.86083603e-10 1.23974185e-09] [ 2.39609877e-09 -9.86083603e-10 1.23974185e-09] [-2.39609877e-09 -9.86083603e-10 1.23974185e-09] [ 2.39609877e-09 9.86083603e-10 1.23974185e-09] [ 2.39609877e-09 -9.86083603e-10 -1.23974185e-09] [-2.39609877e-09 9.86083603e-10 -1.23974185e-09]] stress = [-2.94575941e-10 1.70500684e-10 2.62101546e-10 0.00000000e+00 0.00000000e+00 -1.06606385e-32] energy per atom = -2.6267205565412377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0