element(s): ['Au', 'Cu'] AFLOW prototype label: AB_oI40_74_5e_5e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0749', '0.87332204', '10.101205', '0.77498935', '0.675153', '0.87483193', '0.57516893', '0.97365054', '0.27489507', '0.17506105', '0.37475932', '0.075451031', '0.47648355'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] representative atom coordinates = [[0. 0.25 0.97501065] [0. 0.25 0.074847 ] [0. 0.25 0.87516807] [0. 0.25 0.17483107] [0. 0.25 0.77634946] [0. 0.25 0.47510493] [0. 0.25 0.57493895] [0. 0.25 0.37524068] [0. 0.25 0.67454897] [0. 0.25 0.27351645]] spacegroup = 74 cell = [[3.5587, 0, 0], [0, 4.0749, 0], [0, 0, 41.1614]] ========================================= Step Time Energy fmax BFGS: 0 10:58:45 -145.267595 1.027660 BFGS: 1 10:58:45 -145.306319 1.018315 BFGS: 2 10:58:45 -145.433516 0.985851 BFGS: 3 10:58:45 -145.554012 0.952477 BFGS: 4 10:58:45 -145.668042 0.918272 BFGS: 5 10:58:45 -145.775845 0.883306 BFGS: 6 10:58:45 -145.877665 0.847644 BFGS: 7 10:58:45 -145.973736 0.811339 BFGS: 8 10:58:45 -146.064283 0.774435 BFGS: 9 10:58:45 -146.149510 0.736966 BFGS: 10 10:58:45 -146.229600 0.698959 BFGS: 11 10:58:45 -146.304708 0.660434 BFGS: 12 10:58:45 -146.374964 0.621412 BFGS: 13 10:58:45 -146.440469 0.581909 BFGS: 14 10:58:45 -146.501301 0.541947 BFGS: 15 10:58:45 -146.557512 0.501547 BFGS: 16 10:58:45 -146.609137 0.460732 BFGS: 17 10:58:45 -146.656190 0.419530 BFGS: 18 10:58:45 -146.698672 0.377967 BFGS: 19 10:58:45 -146.736634 0.336079 BFGS: 20 10:58:45 -146.769965 0.293906 BFGS: 21 10:58:45 -146.798651 0.251471 BFGS: 22 10:58:45 -146.822678 0.208830 BFGS: 23 10:58:45 -146.842025 0.185615 BFGS: 24 10:58:45 -146.856707 0.176872 BFGS: 25 10:58:45 -146.866825 0.160662 BFGS: 26 10:58:45 -146.872748 0.144351 BFGS: 27 10:58:45 -146.875384 0.150161 BFGS: 28 10:58:45 -146.881188 0.144126 BFGS: 29 10:58:45 -146.883627 0.125801 BFGS: 30 10:58:45 -146.884724 0.110032 BFGS: 31 10:58:45 -146.885525 0.101578 BFGS: 32 10:58:45 -146.887326 0.091540 BFGS: 33 10:58:45 -146.890230 0.093435 BFGS: 34 10:58:45 -146.894160 0.095832 BFGS: 35 10:58:45 -146.897806 0.116037 BFGS: 36 10:58:45 -146.901550 0.127493 BFGS: 37 10:58:45 -146.905978 0.141569 BFGS: 38 10:58:45 -146.911256 0.151950 BFGS: 39 10:58:45 -146.917343 0.158672 BFGS: 40 10:58:45 -146.923368 0.161635 BFGS: 41 10:58:45 -146.929380 0.168101 BFGS: 42 10:58:45 -146.935395 0.173375 BFGS: 43 10:58:45 -146.941380 0.177118 BFGS: 44 10:58:45 -146.947328 0.179503 BFGS: 45 10:58:45 -146.953224 0.180697 BFGS: 46 10:58:45 -146.959047 0.180822 BFGS: 47 10:58:45 -146.964782 0.179995 BFGS: 48 10:58:45 -146.970411 0.178314 BFGS: 49 10:58:45 -146.975920 0.175867 BFGS: 50 10:58:46 -146.981298 0.172732 BFGS: 51 10:58:46 -146.986531 0.168975 BFGS: 52 10:58:46 -146.991611 0.164658 BFGS: 53 10:58:46 -146.996527 0.159833 BFGS: 54 10:58:46 -147.001271 0.154547 BFGS: 55 10:58:46 -147.005835 0.148840 BFGS: 56 10:58:46 -147.010212 0.142750 BFGS: 57 10:58:46 -147.014395 0.136307 BFGS: 58 10:58:46 -147.018378 0.129540 BFGS: 59 10:58:46 -147.022156 0.122473 BFGS: 60 10:58:46 -147.025723 0.115127 BFGS: 61 10:58:46 -147.029076 0.107521 BFGS: 62 10:58:46 -147.032208 0.099671 BFGS: 63 10:58:46 -147.035118 0.091591 BFGS: 64 10:58:46 -147.037801 0.083290 BFGS: 65 10:58:46 -147.040255 0.074778 BFGS: 66 10:58:46 -147.042477 0.066061 BFGS: 67 10:58:46 -147.044467 0.057142 BFGS: 68 10:58:46 -147.046223 0.052009 BFGS: 69 10:58:46 -147.047748 0.055445 BFGS: 70 10:58:46 -147.049046 0.058812 BFGS: 71 10:58:46 -147.050125 0.062103 BFGS: 72 10:58:46 -147.051004 0.065304 BFGS: 73 10:58:46 -147.051724 0.068387 BFGS: 74 10:58:46 -147.052396 0.071262 BFGS: 75 10:58:46 -147.053135 0.072686 BFGS: 76 10:58:46 -147.054548 0.072077 BFGS: 77 10:58:46 -147.056219 0.066820 BFGS: 78 10:58:46 -147.057168 0.060708 BFGS: 79 10:58:46 -147.057814 0.054183 BFGS: 80 10:58:46 -147.058297 0.048001 BFGS: 81 10:58:46 -147.058863 0.044973 BFGS: 82 10:58:46 -147.060045 0.048008 BFGS: 83 10:58:46 -147.061255 0.047353 BFGS: 84 10:58:46 -147.062076 0.043725 BFGS: 85 10:58:46 -147.062793 0.040939 BFGS: 86 10:58:46 -147.063490 0.041513 BFGS: 87 10:58:46 -147.064085 0.045421 BFGS: 88 10:58:46 -147.065227 0.048835 BFGS: 89 10:58:46 -147.066359 0.045698 BFGS: 90 10:58:46 -147.067455 0.044964 BFGS: 91 10:58:46 -147.068450 0.045251 BFGS: 92 10:58:46 -147.069637 0.039832 BFGS: 93 10:58:46 -147.071065 0.032609 BFGS: 94 10:58:46 -147.072235 0.032928 BFGS: 95 10:58:46 -147.073284 0.025326 BFGS: 96 10:58:46 -147.073966 0.009662 BFGS: 97 10:58:46 -147.074098 0.006449 BFGS: 98 10:58:46 -147.074137 0.005393 BFGS: 99 10:58:46 -147.074144 0.004548 BFGS: 100 10:58:46 -147.074149 0.003252 BFGS: 101 10:58:46 -147.074155 0.001944 BFGS: 102 10:58:46 -147.074158 0.001880 BFGS: 103 10:58:46 -147.074159 0.001406 BFGS: 104 10:58:46 -147.074160 0.001192 BFGS: 105 10:58:46 -147.074161 0.000871 BFGS: 106 10:58:46 -147.074161 0.000448 BFGS: 107 10:58:46 -147.074161 0.000419 BFGS: 108 10:58:46 -147.074161 0.000327 BFGS: 109 10:58:46 -147.074161 0.000202 BFGS: 110 10:58:46 -147.074161 0.000132 BFGS: 111 10:58:46 -147.074161 0.000075 BFGS: 112 10:58:46 -147.074161 0.000041 BFGS: 113 10:58:46 -147.074161 0.000034 BFGS: 114 10:58:46 -147.074161 0.000022 BFGS: 115 10:58:46 -147.074161 0.000012 BFGS: 116 10:58:46 -147.074161 0.000009 BFGS: 117 10:58:46 -147.074161 0.000009 BFGS: 118 10:58:46 -147.074161 0.000007 BFGS: 119 10:58:46 -147.074161 0.000005 BFGS: 120 10:58:46 -147.074161 0.000003 BFGS: 121 10:58:46 -147.074161 0.000001 BFGS: 122 10:58:46 -147.074161 0.000000 BFGS: 123 10:58:46 -147.074161 0.000000 Minimization converged after 123 steps. Maximum force component: 9.017300140402881e-09 eV/Angstrom Maximum stress component: 9.030776767435757e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'] basis = [[1.07417046e-35 2.50000000e-01 9.75022818e-01] [4.85078764e-35 7.50000000e-01 2.49771824e-02] [5.00000000e-01 7.50000000e-01 4.75022818e-01] [5.00000000e-01 2.50000000e-01 5.24977182e-01] [5.63169701e-37 2.50000000e-01 7.49309883e-02] [3.12954421e-36 7.50000000e-01 9.25069012e-01] [5.00000000e-01 7.50000000e-01 5.74930988e-01] [5.00000000e-01 2.50000000e-01 4.25069012e-01] [0.00000000e+00 2.50000000e-01 8.75114666e-01] [5.28972458e-38 7.50000000e-01 1.24885334e-01] [5.00000000e-01 7.50000000e-01 3.75114666e-01] [5.00000000e-01 2.50000000e-01 6.24885334e-01] [0.00000000e+00 2.50000000e-01 1.74872130e-01] [7.79907211e-37 7.50000000e-01 8.25127870e-01] [5.00000000e-01 7.50000000e-01 6.74872130e-01] [5.00000000e-01 2.50000000e-01 3.25127870e-01] [0.00000000e+00 2.50000000e-01 7.75450853e-01] [1.37064478e-38 7.50000000e-01 2.24549147e-01] [5.00000000e-01 7.50000000e-01 2.75450853e-01] [5.00000000e-01 2.50000000e-01 7.24549147e-01] [4.40824731e-38 2.50000000e-01 4.75022926e-01] [6.35939287e-38 7.50000000e-01 5.24977074e-01] [5.00000000e-01 7.50000000e-01 9.75022926e-01] [5.00000000e-01 2.50000000e-01 2.49770739e-02] [1.83292171e-37 2.50000000e-01 5.74932092e-01] [0.00000000e+00 7.50000000e-01 4.25067908e-01] [5.00000000e-01 7.50000000e-01 7.49320924e-02] [5.00000000e-01 2.50000000e-01 9.25067908e-01] [0.00000000e+00 2.50000000e-01 3.75115962e-01] [0.00000000e+00 7.50000000e-01 6.24884038e-01] [5.00000000e-01 7.50000000e-01 8.75115962e-01] [5.00000000e-01 2.50000000e-01 1.24884038e-01] [3.64403249e-37 2.50000000e-01 6.74783510e-01] [7.06214965e-38 7.50000000e-01 3.25216490e-01] [5.00000000e-01 7.50000000e-01 1.74783510e-01] [5.00000000e-01 2.50000000e-01 8.25216490e-01] [0.00000000e+00 2.50000000e-01 2.74584669e-01] [1.39658405e-37 7.50000000e-01 7.25415331e-01] [5.00000000e-01 7.50000000e-01 7.74584669e-01] [5.00000000e-01 2.50000000e-01 2.25415331e-01]] cellpar = Cell([[3.678377495586964, -2.3106850980248194e-37, 0.0], [-6.846363701013104e-37, 3.8751354035444563, 0.0], [0.0, 0.0, 38.862665169282536]]) forces = [[-1.13348758e-32 3.58235487e-32 6.06084569e-09] [ 0.00000000e+00 0.00000000e+00 -6.06084569e-09] [-1.13348758e-32 7.12034820e-70 6.06084569e-09] [ 2.10969870e-69 -1.19411829e-32 -6.06084569e-09] [-2.26697516e-32 -4.77647316e-32 2.68721858e-09] [ 2.26697516e-32 4.77647316e-32 -2.68721858e-09] [-2.26697516e-32 1.42406964e-69 2.68721858e-09] [ 2.26697516e-32 -1.42406964e-69 -2.68721858e-09] [-3.37551792e-68 1.91058926e-31 -3.46251748e-09] [ 3.37551792e-68 -1.91058926e-31 3.46251748e-09] [ 1.13348758e-32 1.91058926e-31 -3.46251748e-09] [ 3.37551792e-68 -1.91058926e-31 3.46251748e-09] [ 0.00000000e+00 0.00000000e+00 -8.62303305e-10] [ 1.13348758e-32 -9.55294632e-32 8.62303305e-10] [ 4.21939740e-69 -2.38823658e-32 -8.62303305e-10] [ 0.00000000e+00 0.00000000e+00 8.62303305e-10] [-2.26697516e-32 4.77647316e-32 -3.26306047e-09] [ 0.00000000e+00 0.00000000e+00 3.26306047e-09] [-8.43879479e-69 4.77647316e-32 -3.26306047e-09] [ 5.66743789e-33 -3.56017410e-70 3.26306047e-09] [ 9.06790063e-32 4.77647316e-32 9.01730014e-09] [ 2.83371895e-32 -4.77647316e-32 -9.01730014e-09] [ 9.06790063e-32 3.88088444e-32 9.01730014e-09] [ 2.24483673e-32 -4.77647316e-32 -9.01730014e-09] [ 0.00000000e+00 0.00000000e+00 -2.11063868e-09] [ 0.00000000e+00 0.00000000e+00 2.11063868e-09] [ 0.00000000e+00 0.00000000e+00 -2.11063868e-09] [ 1.13348758e-32 -7.12034820e-70 2.11063868e-09] [-1.68775896e-68 9.55294632e-32 1.76444938e-09] [ 1.68775896e-68 -9.55294632e-32 -1.76444938e-09] [-3.37551792e-68 1.91058926e-31 1.76444938e-09] [-7.08429737e-33 -1.91058926e-31 -1.76444938e-09] [ 1.98360326e-32 -1.24606093e-69 4.44215777e-09] [ 2.26697516e-32 -1.42406964e-69 -4.44215777e-09] [ 2.26697516e-32 -1.42406964e-69 4.44215777e-09] [ 0.00000000e+00 0.00000000e+00 -4.44215777e-09] [ 1.89504955e-32 9.55294632e-32 -6.04624187e-10] [ 1.47678909e-68 -8.35882803e-32 6.04624187e-10] [-1.68775896e-68 9.55294632e-32 -6.04624187e-10] [ 1.68775896e-68 -9.55294632e-32 6.04624187e-10]] stress = [9.03077677e-11 3.35429478e-11 5.12702658e-11 0.00000000e+00 0.00000000e+00 1.08090442e-34] energy per atom = -3.6768540306637036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0