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 10:48:56 -296.122452 12.000227 BFGS: 1 10:48:57 -298.187416 11.549757 BFGS: 2 10:48:57 -299.887158 11.151334 BFGS: 3 10:48:58 -301.444291 10.736414 BFGS: 4 10:48:58 -302.902047 10.297174 BFGS: 5 10:48:58 -304.272988 9.816366 BFGS: 6 10:48:58 -305.573270 9.296615 BFGS: 7 10:48:59 -306.808086 8.734642 BFGS: 8 10:48:59 -307.945794 8.139443 BFGS: 9 10:48:59 -308.981451 7.685803 BFGS: 10 10:48:59 -309.918886 7.281991 BFGS: 11 10:48:59 -310.762143 6.890775 BFGS: 12 10:48:59 -311.516533 6.493573 BFGS: 13 10:49:00 -312.187635 6.096812 BFGS: 14 10:49:00 -312.781881 5.693459 BFGS: 15 10:49:00 -313.305461 5.301173 BFGS: 16 10:49:00 -313.764283 4.899622 BFGS: 17 10:49:00 -314.165474 4.509164 BFGS: 18 10:49:00 -314.514575 4.116191 BFGS: 19 10:49:00 -314.817821 3.735108 BFGS: 20 10:49:01 -315.079866 3.341222 BFGS: 21 10:49:01 -315.306733 2.977152 BFGS: 22 10:49:01 -315.501562 2.585450 BFGS: 23 10:49:01 -315.669459 2.246086 BFGS: 24 10:49:01 -315.812235 1.861001 BFGS: 25 10:49:01 -315.934296 1.535775 BFGS: 26 10:49:01 -316.037447 1.199357 BFGS: 27 10:49:01 -316.125428 1.372110 BFGS: 28 10:49:02 -316.200744 1.532868 BFGS: 29 10:49:02 -316.265818 1.637308 BFGS: 30 10:49:02 -316.323776 1.661451 BFGS: 31 10:49:02 -316.376196 1.610018 BFGS: 32 10:49:02 -316.425912 1.456151 BFGS: 33 10:49:02 -316.475059 1.144314 BFGS: 34 10:49:02 -316.522171 0.770948 BFGS: 35 10:49:03 -316.545678 0.461645 BFGS: 36 10:49:03 -316.554452 0.150932 BFGS: 37 10:49:03 -316.555969 0.075530 BFGS: 38 10:49:03 -316.556141 0.036993 BFGS: 39 10:49:03 -316.556206 0.020746 BFGS: 40 10:49:03 -316.556247 0.014609 BFGS: 41 10:49:03 -316.556264 0.010973 BFGS: 42 10:49:03 -316.556278 0.008184 BFGS: 43 10:49:03 -316.556290 0.005329 BFGS: 44 10:49:03 -316.556295 0.002505 BFGS: 45 10:49:03 -316.556296 0.000837 BFGS: 46 10:49:03 -316.556296 0.000280 BFGS: 47 10:49:04 -316.556296 0.000098 BFGS: 48 10:49:04 -316.556296 0.000118 BFGS: 49 10:49:04 -316.556296 0.000112 BFGS: 50 10:49:04 -316.556296 0.000076 BFGS: 51 10:49:04 -316.556296 0.000035 BFGS: 52 10:49:05 -316.556296 0.000009 BFGS: 53 10:49:05 -316.556296 0.000002 BFGS: 54 10:49:05 -316.556296 0.000001 BFGS: 55 10:49:05 -316.556296 0.000000 BFGS: 56 10:49:05 -316.556296 0.000000 BFGS: 57 10:49:05 -316.556296 0.000000 BFGS: 58 10:49:05 -316.556296 0.000000 BFGS: 59 10:49:05 -316.556296 0.000000 BFGS: 60 10:49:05 -316.556296 0.000000 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