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_KoShimLee_2011_AlH__MO_127847080751_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 16:52:40 -61.191416 1.089300 BFGS: 1 16:52:40 -61.407075 1.027381 BFGS: 2 16:52:40 -62.026493 0.748218 BFGS: 3 16:52:40 -62.442474 0.430008 BFGS: 4 16:52:40 -62.572299 0.255318 BFGS: 5 16:52:40 -62.588041 0.289191 BFGS: 6 16:52:41 -62.672531 0.545159 BFGS: 7 16:52:41 -62.779573 0.436359 BFGS: 8 16:52:41 -62.807250 0.412591 BFGS: 9 16:52:41 -62.810748 0.427128 BFGS: 10 16:52:41 -62.868161 0.381071 BFGS: 11 16:52:41 -62.877264 0.171100 BFGS: 12 16:52:41 -62.884515 0.125713 BFGS: 13 16:52:41 -62.894788 0.158982 BFGS: 14 16:52:41 -62.898924 0.159583 BFGS: 15 16:52:41 -62.906327 0.136717 BFGS: 16 16:52:42 -62.915660 0.138685 BFGS: 17 16:52:42 -62.929549 0.137064 BFGS: 18 16:52:42 -62.939089 0.133643 BFGS: 19 16:52:42 -62.945540 0.153857 BFGS: 20 16:52:42 -62.950703 0.165079 BFGS: 21 16:52:42 -62.960596 0.165570 BFGS: 22 16:52:42 -62.974000 0.155866 BFGS: 23 16:52:42 -62.986537 0.143181 BFGS: 24 16:52:43 -62.998371 0.127556 BFGS: 25 16:52:43 -63.008506 0.120262 BFGS: 26 16:52:43 -63.015927 0.104151 BFGS: 27 16:52:43 -63.020279 0.096948 BFGS: 28 16:52:43 -63.022593 0.080327 BFGS: 29 16:52:43 -63.026402 0.052005 BFGS: 30 16:52:43 -63.027628 0.050998 BFGS: 31 16:52:44 -63.028287 0.048245 BFGS: 32 16:52:44 -63.029001 0.044090 BFGS: 33 16:52:44 -63.030218 0.040960 BFGS: 34 16:52:44 -63.031536 0.036036 BFGS: 35 16:52:44 -63.032357 0.039567 BFGS: 36 16:52:44 -63.032614 0.039991 BFGS: 37 16:52:44 -63.032708 0.038959 BFGS: 38 16:52:44 -63.032843 0.037172 BFGS: 39 16:52:45 -63.033160 0.037969 BFGS: 40 16:52:45 -63.033857 0.040688 BFGS: 41 16:52:45 -63.035183 0.040848 BFGS: 42 16:52:45 -63.036632 0.045538 BFGS: 43 16:52:45 -63.037799 0.046159 BFGS: 44 16:52:45 -63.038614 0.038877 BFGS: 45 16:52:45 -63.038928 0.031114 BFGS: 46 16:52:45 -63.039283 0.027045 BFGS: 47 16:52:45 -63.039693 0.019296 BFGS: 48 16:52:45 -63.040027 0.016016 BFGS: 49 16:52:45 -63.040155 0.012432 BFGS: 50 16:52:46 -63.040185 0.011007 BFGS: 51 16:52:46 -63.040206 0.010421 BFGS: 52 16:52:46 -63.040245 0.010024 BFGS: 53 16:52:46 -63.040287 0.010308 BFGS: 54 16:52:46 -63.040313 0.011111 BFGS: 55 16:52:46 -63.040323 0.011653 BFGS: 56 16:52:47 -63.040331 0.011953 BFGS: 57 16:52:47 -63.040352 0.012253 BFGS: 58 16:52:47 -63.040401 0.012375 BFGS: 59 16:52:47 -63.040513 0.012597 BFGS: 60 16:52:47 -63.040726 0.017490 BFGS: 61 16:52:47 -63.040995 0.016801 BFGS: 62 16:52:48 -63.041167 0.008812 BFGS: 63 16:52:48 -63.041206 0.003260 BFGS: 64 16:52:48 -63.041210 0.003584 BFGS: 65 16:52:48 -63.041212 0.003648 BFGS: 66 16:52:48 -63.041218 0.003661 BFGS: 67 16:52:48 -63.041230 0.003431 BFGS: 68 16:52:48 -63.041253 0.002850 BFGS: 69 16:52:48 -63.041278 0.002238 BFGS: 70 16:52:49 -63.041291 0.001053 BFGS: 71 16:52:49 -63.041293 0.000185 BFGS: 72 16:52:49 -63.041293 0.000019 BFGS: 73 16:52:49 -63.041293 0.000001 BFGS: 74 16:52:49 -63.041293 0.000000 BFGS: 75 16:52:49 -63.041293 0.000000 BFGS: 76 16:52:49 -63.041293 0.000000 Minimization converged after 76 steps. Maximum force component: 8.162962679067465e-09 eV/Angstrom Maximum stress component: 2.9466389867455944e-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 5.97498492e-01 1.54805259e-35] [7.24056421e-01 4.02501508e-01 0.00000000e+00] [2.24056421e-01 9.74984918e-02 5.00000000e-01] [7.75943579e-01 9.02501508e-01 5.00000000e-01] [4.75780060e-53 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.75564349e-53 5.00000000e-01] [5.84636910e-01 6.19131745e-01 7.36153337e-37] [4.15363090e-01 3.80868255e-01 2.82118644e-37] [9.15363090e-01 1.19131745e-01 5.00000000e-01] [8.46369102e-02 8.80868255e-01 5.00000000e-01] [1.97583291e-01 8.20069580e-01 1.53402300e-36] [8.02416709e-01 1.79930420e-01 0.00000000e+00] [3.02416709e-01 3.20069580e-01 5.00000000e-01] [6.97583291e-01 6.79930420e-01 5.00000000e-01] [1.63625303e-01 1.03219381e-01 2.09186999e-01] [8.36374697e-01 8.96780619e-01 2.09186999e-01] [3.36374697e-01 6.03219381e-01 2.90813001e-01] [6.63625303e-01 3.96780619e-01 2.90813001e-01] [8.36374697e-01 8.96780619e-01 7.90813001e-01] [1.63625303e-01 1.03219381e-01 7.90813001e-01] [6.63625303e-01 3.96780619e-01 7.09186999e-01] [3.36374697e-01 6.03219381e-01 7.09186999e-01]] cellpar = Cell([[5.266544621590923, 4.460674787876861e-36, 0.0], [-8.337098821218807e-37, 7.025244626084061, 0.0], [0.0, 0.0, 5.652274077690361]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.37530197e-09 -4.89487363e-09 -4.35435356e-33] [-5.37530197e-09 4.89487363e-09 0.00000000e+00] [-5.37530197e-09 -4.89487363e-09 0.00000000e+00] [ 5.37530197e-09 4.89487363e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.16296268e-09 -3.32899470e-09 0.00000000e+00] [-8.16296268e-09 3.32899470e-09 0.00000000e+00] [-8.16296268e-09 -3.32899470e-09 0.00000000e+00] [ 8.16296268e-09 3.32899470e-09 0.00000000e+00] [-1.12740721e-09 -1.07515441e-09 0.00000000e+00] [ 1.12740721e-09 1.07515441e-09 0.00000000e+00] [ 1.12740721e-09 -1.07515441e-09 0.00000000e+00] [-1.12740721e-09 1.07515441e-09 0.00000000e+00] [ 2.39427792e-09 9.82536437e-10 -1.24077418e-09] [-2.39427792e-09 -9.82536437e-10 -1.24077418e-09] [-2.39427792e-09 9.82536437e-10 1.24077418e-09] [ 2.39427792e-09 -9.82536437e-10 1.24077418e-09] [-2.39427792e-09 -9.82536437e-10 1.24077418e-09] [ 2.39427792e-09 9.82536437e-10 1.24077418e-09] [ 2.39427792e-09 -9.82536437e-10 -1.24077418e-09] [-2.39427792e-09 9.82536437e-10 -1.24077418e-09]] stress = [-2.94663899e-10 1.70699922e-10 2.62195541e-10 0.00000000e+00 0.00000000e+00 2.13212771e-32] energy per atom = -2.6267205571861063 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0