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 20:50:16 -61.191416 1.089300 BFGS: 1 20:50:16 -61.407075 1.027381 BFGS: 2 20:50:16 -62.026493 0.748218 BFGS: 3 20:50:16 -62.442474 0.430008 BFGS: 4 20:50:16 -62.572299 0.255318 BFGS: 5 20:50:16 -62.588041 0.289191 BFGS: 6 20:50:16 -62.672531 0.545159 BFGS: 7 20:50:16 -62.779573 0.436359 BFGS: 8 20:50:16 -62.807250 0.412591 BFGS: 9 20:50:16 -62.810748 0.427128 BFGS: 10 20:50:16 -62.868161 0.381071 BFGS: 11 20:50:16 -62.877264 0.171100 BFGS: 12 20:50:16 -62.884515 0.125713 BFGS: 13 20:50:16 -62.894788 0.158982 BFGS: 14 20:50:16 -62.898924 0.159583 BFGS: 15 20:50:16 -62.906327 0.136717 BFGS: 16 20:50:16 -62.915660 0.138685 BFGS: 17 20:50:16 -62.929549 0.137064 BFGS: 18 20:50:16 -62.939089 0.133643 BFGS: 19 20:50:16 -62.945540 0.153857 BFGS: 20 20:50:16 -62.950703 0.165079 BFGS: 21 20:50:16 -62.960596 0.165570 BFGS: 22 20:50:16 -62.974000 0.155866 BFGS: 23 20:50:16 -62.986537 0.143181 BFGS: 24 20:50:16 -62.998371 0.127556 BFGS: 25 20:50:16 -63.008506 0.120262 BFGS: 26 20:50:16 -63.015927 0.104151 BFGS: 27 20:50:16 -63.020279 0.096948 BFGS: 28 20:50:16 -63.022593 0.080327 BFGS: 29 20:50:16 -63.026402 0.052005 BFGS: 30 20:50:16 -63.027628 0.050998 BFGS: 31 20:50:16 -63.028287 0.048245 BFGS: 32 20:50:16 -63.029001 0.044090 BFGS: 33 20:50:16 -63.030218 0.040960 BFGS: 34 20:50:16 -63.031536 0.036036 BFGS: 35 20:50:16 -63.032357 0.039567 BFGS: 36 20:50:16 -63.032614 0.039991 BFGS: 37 20:50:16 -63.032708 0.038959 BFGS: 38 20:50:16 -63.032843 0.037172 BFGS: 39 20:50:16 -63.033160 0.037969 BFGS: 40 20:50:16 -63.033857 0.040688 BFGS: 41 20:50:16 -63.035183 0.040848 BFGS: 42 20:50:16 -63.036632 0.045538 BFGS: 43 20:50:16 -63.037799 0.046159 BFGS: 44 20:50:16 -63.038614 0.038877 BFGS: 45 20:50:16 -63.038928 0.031114 BFGS: 46 20:50:16 -63.039283 0.027045 BFGS: 47 20:50:16 -63.039693 0.019296 BFGS: 48 20:50:16 -63.040027 0.016016 BFGS: 49 20:50:16 -63.040155 0.012432 BFGS: 50 20:50:16 -63.040185 0.011007 BFGS: 51 20:50:16 -63.040206 0.010421 BFGS: 52 20:50:16 -63.040245 0.010024 BFGS: 53 20:50:16 -63.040287 0.010308 BFGS: 54 20:50:16 -63.040313 0.011111 BFGS: 55 20:50:16 -63.040323 0.011653 BFGS: 56 20:50:16 -63.040331 0.011953 BFGS: 57 20:50:16 -63.040352 0.012253 BFGS: 58 20:50:16 -63.040401 0.012375 BFGS: 59 20:50:16 -63.040513 0.012597 BFGS: 60 20:50:16 -63.040726 0.017490 BFGS: 61 20:50:16 -63.040995 0.016801 BFGS: 62 20:50:16 -63.041167 0.008812 BFGS: 63 20:50:16 -63.041206 0.003260 BFGS: 64 20:50:16 -63.041210 0.003584 BFGS: 65 20:50:16 -63.041212 0.003648 BFGS: 66 20:50:16 -63.041218 0.003661 BFGS: 67 20:50:16 -63.041230 0.003431 BFGS: 68 20:50:16 -63.041253 0.002850 BFGS: 69 20:50:16 -63.041278 0.002238 BFGS: 70 20:50:17 -63.041291 0.001053 BFGS: 71 20:50:17 -63.041293 0.000185 BFGS: 72 20:50:17 -63.041293 0.000019 BFGS: 73 20:50:17 -63.041293 0.000001 BFGS: 74 20:50:17 -63.041293 0.000000 BFGS: 75 20:50:17 -63.041293 0.000000 BFGS: 76 20:50:17 -63.041293 0.000000 Minimization converged after 76 steps. Maximum force component: 8.162962269672724e-09 eV/Angstrom Maximum stress component: 2.946638976127909e-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 1.04442673e-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] [3.33046042e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.84636910e-01 6.19131745e-01 0.00000000e+00] [4.15363090e-01 3.80868255e-01 6.33885329e-36] [9.15363090e-01 1.19131745e-01 5.00000000e-01] [8.46369102e-02 8.80868255e-01 5.00000000e-01] [1.97583291e-01 8.20069580e-01 6.72970516e-37] [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, -1.9315037043410206e-35, 0.0], [-1.3068743561382329e-36, 7.025244626084061, 0.0], [0.0, 0.0, 5.652274077690363]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.37530162e-09 -4.89487496e-09 0.00000000e+00] [-5.37530162e-09 4.89487496e-09 8.70870712e-33] [-5.37530162e-09 -4.89487496e-09 0.00000000e+00] [ 5.37530162e-09 4.89487496e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.16296227e-09 -3.32899091e-09 0.00000000e+00] [-8.16296227e-09 3.32899091e-09 -2.28603562e-32] [-8.16296227e-09 -3.32899091e-09 0.00000000e+00] [ 8.16296227e-09 3.32899091e-09 0.00000000e+00] [-1.12740581e-09 -1.07515183e-09 0.00000000e+00] [ 1.12740581e-09 1.07515183e-09 0.00000000e+00] [ 1.12740581e-09 -1.07515183e-09 0.00000000e+00] [-1.12740581e-09 1.07515183e-09 0.00000000e+00] [ 2.39427868e-09 9.82537496e-10 -1.24077284e-09] [-2.39427868e-09 -9.82537496e-10 -1.24077284e-09] [-2.39427868e-09 9.82537496e-10 1.24077284e-09] [ 2.39427868e-09 -9.82537496e-10 1.24077284e-09] [-2.39427868e-09 -9.82537496e-10 1.24077284e-09] [ 2.39427868e-09 9.82537496e-10 1.24077284e-09] [ 2.39427868e-09 -9.82537496e-10 -1.24077284e-09] [-2.39427868e-09 9.82537496e-10 -1.24077284e-09]] stress = [-2.94663898e-10 1.70699788e-10 2.62195675e-10 0.00000000e+00 0.00000000e+00 4.26425542e-32] energy per atom = -2.6267205571861054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0