element(s): ['Al', 'Li'] AFLOW prototype label: A2B3_hR5_166_c_ac Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4631793', '3.1571619', '0.19703494', '0.5976076'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Li', 'Li'] representative atom coordinates = [[0. 0. 0.19703494] [0. 0. 0. ] [0. 0. 0.5976076 ]] spacegroup = 166 cell = [[4.4632, 0, 0], [-2.2316, 3.8652445821707, 0], [0, 0, 14.091]] ========================================= Step Time Energy fmax BFGS: 0 11:19:50 -123.245131 12.3341 BFGS: 1 11:19:50 -125.140349 12.4413 BFGS: 2 11:19:50 -127.047994 12.5420 BFGS: 3 11:19:50 -128.965565 12.6353 BFGS: 4 11:19:50 -130.890630 12.7204 BFGS: 5 11:19:50 -132.820974 12.7964 BFGS: 6 11:19:51 -134.754763 12.8625 BFGS: 7 11:19:51 -136.691367 12.9232 BFGS: 8 11:19:51 -138.631616 12.9746 BFGS: 9 11:19:51 -140.572288 13.0061 BFGS: 10 11:19:52 -142.515912 13.0244 BFGS: 11 11:19:52 -144.451684 13.0386 BFGS: 12 11:19:52 -146.362040 13.0805 BFGS: 13 11:19:52 -148.231179 13.1653 BFGS: 14 11:19:52 -150.047722 13.2424 BFGS: 15 11:19:53 -151.798226 13.3209 BFGS: 16 11:19:53 -153.463015 13.3917 BFGS: 17 11:19:53 -155.065196 13.4455 BFGS: 18 11:19:53 -156.610485 13.4829 BFGS: 19 11:19:53 -158.123375 13.5077 BFGS: 20 11:19:54 -159.624490 13.5042 BFGS: 21 11:19:54 -161.107854 13.4783 BFGS: 22 11:19:54 -162.586786 13.4356 BFGS: 23 11:19:55 -164.057504 13.3474 BFGS: 24 11:19:55 -165.519865 13.2340 BFGS: 25 11:19:55 -166.969463 13.1046 BFGS: 26 11:19:56 -168.400537 12.9413 BFGS: 27 11:19:56 -169.815932 12.7513 BFGS: 28 11:19:56 -171.219052 12.5325 BFGS: 29 11:19:56 -172.598642 12.2849 BFGS: 30 11:19:57 -173.958360 12.0053 BFGS: 31 11:19:57 -175.295042 11.6920 BFGS: 32 11:19:58 -176.608811 11.3611 BFGS: 33 11:19:58 -177.883633 10.9807 BFGS: 34 11:19:58 -179.154622 10.5538 BFGS: 35 11:19:59 -180.369687 10.0825 BFGS: 36 11:19:59 -181.576998 9.5725 BFGS: 37 11:19:59 -182.691170 9.0079 BFGS: 38 11:20:00 -183.839110 8.3491 BFGS: 39 11:20:00 -184.793015 7.6944 BFGS: 40 11:20:01 -185.874270 6.8629 BFGS: 41 11:20:01 -186.665524 6.1152 BFGS: 42 11:20:01 -187.516669 5.1843 BFGS: 43 11:20:01 -188.164724 4.3222 BFGS: 44 11:20:01 -188.725946 3.2845 BFGS: 45 11:20:01 -189.118929 2.1634 BFGS: 46 11:20:01 -189.334356 0.9362 BFGS: 47 11:20:01 -189.377484 0.1792 BFGS: 48 11:20:01 -189.378637 0.1407 BFGS: 49 11:20:01 -189.379585 0.0287 BFGS: 50 11:20:01 -189.379619 0.0221 BFGS: 51 11:20:01 -189.379636 0.0016 BFGS: 52 11:20:01 -189.379636 0.0001 BFGS: 53 11:20:01 -189.379636 0.0000 BFGS: 54 11:20:01 -189.379636 0.0000 BFGS: 55 11:20:01 -189.379636 0.0000 BFGS: 56 11:20:01 -189.379636 0.0000 Minimization converged after 56 steps. Maximum force component: 2.8329536693495038e-09 eV/Angstrom Maximum stress component: 1.7309569497267105e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[1.93407254e-31 2.34501389e-31 1.99022409e-01] [4.61274974e-17 9.22549949e-17 8.00977591e-01] [6.66666667e-01 3.33333333e-01 5.32355742e-01] [6.66666667e-01 3.33333333e-01 1.34310925e-01] [3.33333333e-01 6.66666667e-01 8.65689075e-01] [3.33333333e-01 6.66666667e-01 4.67644258e-01] [0.00000000e+00 0.00000000e+00 1.77285831e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.62507925e-17 6.86608780e-17 5.99631353e-01] [2.69716763e-17 1.61124948e-16 4.00368647e-01] [6.66666667e-01 3.33333333e-01 9.32964686e-01] [6.66666667e-01 3.33333333e-01 7.33701981e-01] [3.33333333e-01 6.66666667e-01 2.66298019e-01] [3.33333333e-01 6.66666667e-01 6.70353140e-02]] cellpar = Cell([[3.884403913300116, 7.285375865557191e-17, 8.464299294308917e-16], [-1.942201956650058, 3.3639924674775816, 3.037416681063458e-15], [2.726478875076357e-15, 1.234161629152046e-14, 11.920394974551709]]) forces = [[-5.00505441e-25 -2.26557732e-24 -2.18825338e-09] [ 5.00506250e-25 2.26557850e-24 2.18825338e-09] [-5.00505441e-25 -2.26557850e-24 -2.18825338e-09] [ 5.00504760e-25 2.26557850e-24 2.18825338e-09] [-5.00505101e-25 -2.26557850e-24 -2.18825338e-09] [ 5.00505016e-25 2.26557806e-24 2.18825338e-09] [ 5.97447943e-46 2.70439406e-45 2.61209266e-30] [-1.19489589e-46 -5.40878811e-46 -5.22418532e-31] [ 7.16937531e-46 3.24527287e-45 3.13451119e-30] [ 6.47964128e-25 2.93305945e-24 2.83295367e-09] [-6.47963106e-25 -2.93305975e-24 -2.83295367e-09] [ 6.47963106e-25 2.93306004e-24 2.83295367e-09] [-6.47963958e-25 -2.93305945e-24 -2.83295367e-09] [ 6.47964128e-25 2.93305945e-24 2.83295367e-09] [-6.47963447e-25 -2.93305945e-24 -2.83295367e-09]] stress = [ 1.73095695e-11 1.73095695e-11 -5.45160205e-12 -9.33538222e-27 -7.92858561e-27 4.58894637e-27] energy per atom = -12.625309067635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0