element(s): ['Al', 'Cu'] AFLOW prototype label: AB_mC20_12_a2i_c2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0597', '0.34021576', '0.82160419', '144.9237', '0.30561113', '0.64931574', '0.61701724', '0.73779099', '0.98226788', '0.22468053', '0.66335433', '0.053963391'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0. 0. ] [0.30561113 0. 0.64931574] [0.61701724 0. 0.73779099] [0. 0. 0.5 ] [0.98226788 0. 0.22468053] [0.66335433 0. 0.05396339]] spacegroup = 12 cell = [[12.0597, 0, 0], [0, 4.1029, 0], [-8.1088288101848, 0, 5.693970865496]] ========================================= Step Time Energy fmax BFGS: 0 16:08:17 -296.122452 12.0002 BFGS: 1 16:08:17 -298.187416 11.5498 BFGS: 2 16:08:17 -299.887158 11.1513 BFGS: 3 16:08:17 -301.444291 10.7364 BFGS: 4 16:08:17 -302.902047 10.2972 BFGS: 5 16:08:18 -304.272988 9.8164 BFGS: 6 16:08:18 -305.573270 9.2966 BFGS: 7 16:08:18 -306.808086 8.7346 BFGS: 8 16:08:18 -307.945794 8.1394 BFGS: 9 16:08:18 -308.981451 7.6858 BFGS: 10 16:08:18 -309.918886 7.2820 BFGS: 11 16:08:18 -310.762143 6.8908 BFGS: 12 16:08:18 -311.516533 6.4936 BFGS: 13 16:08:18 -312.187635 6.0968 BFGS: 14 16:08:18 -312.781881 5.6935 BFGS: 15 16:08:18 -313.305461 5.3012 BFGS: 16 16:08:18 -313.764283 4.8996 BFGS: 17 16:08:18 -314.165474 4.5092 BFGS: 18 16:08:18 -314.514575 4.1162 BFGS: 19 16:08:18 -314.817821 3.7351 BFGS: 20 16:08:18 -315.079866 3.3412 BFGS: 21 16:08:19 -315.306733 2.9772 BFGS: 22 16:08:19 -315.501562 2.5854 BFGS: 23 16:08:19 -315.669459 2.2461 BFGS: 24 16:08:19 -315.812235 1.8610 BFGS: 25 16:08:19 -315.934296 1.5358 BFGS: 26 16:08:19 -316.037447 1.1994 BFGS: 27 16:08:19 -316.125428 1.3721 BFGS: 28 16:08:19 -316.200744 1.5329 BFGS: 29 16:08:19 -316.265818 1.6373 BFGS: 30 16:08:19 -316.323776 1.6615 BFGS: 31 16:08:19 -316.376196 1.6100 BFGS: 32 16:08:19 -316.425912 1.4562 BFGS: 33 16:08:19 -316.475059 1.1443 BFGS: 34 16:08:19 -316.522171 0.7709 BFGS: 35 16:08:19 -316.545678 0.4616 BFGS: 36 16:08:19 -316.554452 0.1509 BFGS: 37 16:08:19 -316.555969 0.0755 BFGS: 38 16:08:19 -316.556141 0.0370 BFGS: 39 16:08:19 -316.556206 0.0207 BFGS: 40 16:08:19 -316.556247 0.0146 BFGS: 41 16:08:20 -316.556264 0.0110 BFGS: 42 16:08:20 -316.556278 0.0082 BFGS: 43 16:08:20 -316.556290 0.0053 BFGS: 44 16:08:20 -316.556295 0.0025 BFGS: 45 16:08:20 -316.556296 0.0008 BFGS: 46 16:08:20 -316.556296 0.0003 BFGS: 47 16:08:20 -316.556296 0.0001 BFGS: 48 16:08:20 -316.556296 0.0001 BFGS: 49 16:08:20 -316.556296 0.0001 BFGS: 50 16:08:20 -316.556296 0.0001 BFGS: 51 16:08:20 -316.556296 0.0000 BFGS: 52 16:08:20 -316.556296 0.0000 BFGS: 53 16:08:20 -316.556296 0.0000 BFGS: 54 16:08:20 -316.556296 0.0000 BFGS: 55 16:08:20 -316.556296 0.0000 BFGS: 56 16:08:20 -316.556296 0.0000 BFGS: 57 16:08:20 -316.556296 0.0000 BFGS: 58 16:08:20 -316.556296 0.0000 BFGS: 59 16:08:20 -316.556296 0.0000 BFGS: 60 16:08:20 -316.556296 0.0000 Minimization converged after 60 steps. Maximum force component: 4.596561476286248e-09 eV/Angstrom Maximum stress component: 6.225453076239475e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.50706901e-17] [3.09796924e-01 9.64337553e-34 6.29292783e-01] [6.90203076e-01 0.00000000e+00 3.70707217e-01] [8.09796924e-01 5.00000000e-01 6.29292783e-01] [1.90203076e-01 5.00000000e-01 3.70707217e-01] [6.21950309e-01 1.73580759e-33 7.42178607e-01] [3.78049691e-01 0.00000000e+00 2.57821393e-01] [1.21950309e-01 5.00000000e-01 7.42178607e-01] [8.78049691e-01 5.00000000e-01 2.57821393e-01] [1.00000000e+00 7.71470042e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.63408618e-01 0.00000000e+00 2.04852752e-01] [3.65913818e-02 1.73580759e-33 7.95147248e-01] [4.63408618e-01 5.00000000e-01 2.04852752e-01] [5.36591382e-01 5.00000000e-01 7.95147248e-01] [6.50984604e-01 0.00000000e+00 5.49821955e-02] [3.49015396e-01 3.47161519e-33 9.45017805e-01] [1.50984604e-01 5.00000000e-01 5.49821955e-02] [8.49015396e-01 5.00000000e-01 9.45017805e-01]] cellpar = Cell([[11.171757916358503, -6.361200144080452e-18, -0.3905321483824974], [-2.329702524650056e-18, 3.9943066388402566, 6.152755967021953e-18], [-7.696013323884481, 1.2938488489221679e-17, 5.794107471361641]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.43383087e-09 -1.12178736e-27 -2.47304033e-10] [-1.43383087e-09 1.12178736e-27 2.47304033e-10] [ 1.43383087e-09 -1.12178736e-27 -2.47304033e-10] [-1.43383087e-09 1.12178736e-27 2.47304033e-10] [-4.59656148e-09 -2.37088790e-27 -3.06030996e-09] [ 4.59656148e-09 2.37088790e-27 3.06030996e-09] [-4.59656148e-09 -2.37088790e-27 -3.06030996e-09] [ 4.59656148e-09 2.37088790e-27 3.06030996e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-7.41378320e-10 -3.41771090e-28 -4.67361553e-10] [ 7.41378320e-10 3.41771090e-28 4.67361553e-10] [-7.41378320e-10 -3.41771090e-28 -4.67361553e-10] [ 7.41378320e-10 3.41771090e-28 4.67361553e-10] [ 2.21487123e-09 6.89108319e-28 1.18190609e-09] [-2.21487123e-09 -6.89108319e-28 -1.18190609e-09] [ 2.21487123e-09 6.89108319e-28 1.18190609e-09] [-2.21487123e-09 -6.89108319e-28 -1.18190609e-09]] stress = [-3.71755392e-11 -5.75190528e-11 -6.22545308e-11 1.27636227e-26 -2.87015931e-11 -1.53506061e-29] energy per atom = -15.827814806297706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0