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 09:12:54 -61.191416 1.0893 BFGS: 1 09:12:54 -61.407075 1.0274 BFGS: 2 09:12:54 -62.026493 0.7482 BFGS: 3 09:12:54 -62.442474 0.4300 BFGS: 4 09:12:54 -62.572299 0.2553 BFGS: 5 09:12:54 -62.588041 0.2892 BFGS: 6 09:12:54 -62.672531 0.5452 BFGS: 7 09:12:54 -62.779573 0.4364 BFGS: 8 09:12:54 -62.807250 0.4126 BFGS: 9 09:12:54 -62.810748 0.4271 BFGS: 10 09:12:54 -62.868161 0.3811 BFGS: 11 09:12:54 -62.877264 0.1711 BFGS: 12 09:12:54 -62.884515 0.1257 BFGS: 13 09:12:54 -62.894788 0.1590 BFGS: 14 09:12:54 -62.898924 0.1596 BFGS: 15 09:12:54 -62.906327 0.1367 BFGS: 16 09:12:54 -62.915660 0.1387 BFGS: 17 09:12:54 -62.929549 0.1371 BFGS: 18 09:12:54 -62.939089 0.1336 BFGS: 19 09:12:54 -62.945540 0.1539 BFGS: 20 09:12:54 -62.950703 0.1651 BFGS: 21 09:12:54 -62.960596 0.1656 BFGS: 22 09:12:54 -62.974000 0.1559 BFGS: 23 09:12:54 -62.986537 0.1432 BFGS: 24 09:12:54 -62.998371 0.1276 BFGS: 25 09:12:54 -63.008507 0.1203 BFGS: 26 09:12:54 -63.015927 0.1042 BFGS: 27 09:12:54 -63.020279 0.0969 BFGS: 28 09:12:54 -63.022593 0.0803 BFGS: 29 09:12:54 -63.026402 0.0520 BFGS: 30 09:12:54 -63.027628 0.0510 BFGS: 31 09:12:54 -63.028287 0.0482 BFGS: 32 09:12:54 -63.029001 0.0441 BFGS: 33 09:12:54 -63.030218 0.0410 BFGS: 34 09:12:54 -63.031536 0.0360 BFGS: 35 09:12:54 -63.032357 0.0396 BFGS: 36 09:12:54 -63.032614 0.0400 BFGS: 37 09:12:54 -63.032708 0.0390 BFGS: 38 09:12:54 -63.032843 0.0372 BFGS: 39 09:12:54 -63.033160 0.0380 BFGS: 40 09:12:54 -63.033857 0.0407 BFGS: 41 09:12:54 -63.035183 0.0408 BFGS: 42 09:12:54 -63.036632 0.0455 BFGS: 43 09:12:54 -63.037799 0.0462 BFGS: 44 09:12:54 -63.038614 0.0389 BFGS: 45 09:12:54 -63.038928 0.0311 BFGS: 46 09:12:54 -63.039283 0.0270 BFGS: 47 09:12:54 -63.039693 0.0193 BFGS: 48 09:12:54 -63.040027 0.0160 BFGS: 49 09:12:54 -63.040155 0.0124 BFGS: 50 09:12:54 -63.040185 0.0110 BFGS: 51 09:12:54 -63.040206 0.0104 BFGS: 52 09:12:54 -63.040245 0.0100 BFGS: 53 09:12:54 -63.040287 0.0103 BFGS: 54 09:12:54 -63.040313 0.0111 BFGS: 55 09:12:54 -63.040323 0.0117 BFGS: 56 09:12:54 -63.040331 0.0120 BFGS: 57 09:12:54 -63.040352 0.0123 BFGS: 58 09:12:54 -63.040401 0.0124 BFGS: 59 09:12:54 -63.040513 0.0126 BFGS: 60 09:12:54 -63.040726 0.0175 BFGS: 61 09:12:54 -63.040994 0.0168 BFGS: 62 09:12:54 -63.041167 0.0088 BFGS: 63 09:12:55 -63.041206 0.0033 BFGS: 64 09:12:55 -63.041210 0.0036 BFGS: 65 09:12:55 -63.041212 0.0036 BFGS: 66 09:12:55 -63.041218 0.0037 BFGS: 67 09:12:55 -63.041230 0.0034 BFGS: 68 09:12:55 -63.041253 0.0028 BFGS: 69 09:12:55 -63.041278 0.0022 BFGS: 70 09:12:55 -63.041291 0.0011 BFGS: 71 09:12:55 -63.041293 0.0002 BFGS: 72 09:12:55 -63.041293 0.0000 BFGS: 73 09:12:55 -63.041293 0.0000 BFGS: 74 09:12:55 -63.041293 0.0000 BFGS: 75 09:12:55 -63.041293 0.0000 BFGS: 76 09:12:55 -63.041293 0.0000 Minimization converged after 76 steps. Maximum force component: 8.165424900466456e-09 eV/Angstrom Maximum stress component: 2.9457628727379545e-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 0.00000000e+00] [7.24056421e-01 4.02501507e-01 0.00000000e+00] [2.24056421e-01 9.74984928e-02 5.00000000e-01] [7.75943579e-01 9.02501507e-01 5.00000000e-01] [2.08153776e-52 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.84636909e-01 6.19131745e-01 4.70183391e-38] [4.15363091e-01 3.80868255e-01 0.00000000e+00] [9.15363091e-01 1.19131745e-01 5.00000000e-01] [8.46369095e-02 8.80868255e-01 5.00000000e-01] [1.97583289e-01 8.20069580e-01 0.00000000e+00] [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([[5.2665446148020045, 3.179173601672692e-36, 0.0], [1.0594900769794777e-37, 7.025244642763796, 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] [ 5.37599679e-09 -4.89704100e-09 -3.48348285e-32] [-5.37599679e-09 4.89704100e-09 1.74174143e-32] [-5.37599679e-09 -4.89704100e-09 -3.04804750e-32] [ 5.37599679e-09 4.89704100e-09 3.48348285e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.16542490e-09 -3.32409475e-09 -6.96696570e-32] [-8.16542490e-09 3.32409475e-09 0.00000000e+00] [-8.16542490e-09 -3.32409475e-09 -3.48348285e-32] [ 8.16542490e-09 3.32409475e-09 3.48348285e-32] [-1.12822748e-09 -1.07417109e-09 0.00000000e+00] [ 1.12822748e-09 1.07417109e-09 0.00000000e+00] [ 1.12822748e-09 -1.07417109e-09 0.00000000e+00] [-1.12822748e-09 1.07417109e-09 0.00000000e+00] [ 2.39610121e-09 9.86083371e-10 -1.23974246e-09] [-2.39610121e-09 -9.86083371e-10 -1.23974246e-09] [-2.39610121e-09 9.86083371e-10 1.23974246e-09] [ 2.39610121e-09 -9.86083371e-10 1.23974246e-09] [-2.39610121e-09 -9.86083371e-10 1.23974246e-09] [ 2.39610121e-09 9.86083371e-10 1.23974246e-09] [ 2.39610121e-09 -9.86083371e-10 -1.23974246e-09] [-2.39610121e-09 9.86083371e-10 -1.23974246e-09]] stress = [-2.94576287e-10 1.70500438e-10 2.62101529e-10 0.00000000e+00 0.00000000e+00 -2.13212771e-32] energy per atom = -2.6267205565412373 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0