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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 16:20:49 -653.637536 15.5355 BFGS: 1 16:20:49 -655.753078 15.4405 BFGS: 2 16:20:49 -657.762797 15.3258 BFGS: 3 16:20:49 -659.716237 15.1995 BFGS: 4 16:20:49 -661.624734 15.0672 BFGS: 5 16:20:49 -663.492402 14.9300 BFGS: 6 16:20:49 -665.321104 14.7888 BFGS: 7 16:20:50 -667.112390 14.6454 BFGS: 8 16:20:50 -668.865489 14.4961 BFGS: 9 16:20:50 -670.581173 14.3441 BFGS: 10 16:20:50 -672.260439 14.1926 BFGS: 11 16:20:50 -673.904284 14.0363 BFGS: 12 16:20:50 -675.510495 13.8749 BFGS: 13 16:20:50 -677.080030 13.7118 BFGS: 14 16:20:51 -678.612539 13.5454 BFGS: 15 16:20:51 -680.108157 13.3720 BFGS: 16 16:20:51 -681.567905 13.1953 BFGS: 17 16:20:51 -682.992091 13.0155 BFGS: 18 16:20:51 -684.381058 12.8326 BFGS: 19 16:20:51 -685.735185 12.6467 BFGS: 20 16:20:52 -687.054862 12.4578 BFGS: 21 16:20:52 -688.340502 12.2661 BFGS: 22 16:20:52 -689.592593 12.0727 BFGS: 23 16:20:52 -690.812912 11.8760 BFGS: 24 16:20:52 -692.001756 11.6762 BFGS: 25 16:20:52 -693.159056 11.4801 BFGS: 26 16:20:52 -694.284588 11.2780 BFGS: 27 16:20:53 -695.378781 11.0741 BFGS: 28 16:20:53 -696.441988 10.8682 BFGS: 29 16:20:53 -697.475058 10.6620 BFGS: 30 16:20:53 -698.478117 10.4481 BFGS: 31 16:20:54 -699.451871 10.2359 BFGS: 32 16:20:54 -700.396697 10.0179 BFGS: 33 16:20:54 -701.313421 9.8017 BFGS: 34 16:20:55 -702.202459 9.5801 BFGS: 35 16:20:55 -703.064444 9.3566 BFGS: 36 16:20:55 -703.900017 9.1315 BFGS: 37 16:20:55 -704.709681 8.9048 BFGS: 38 16:20:56 -705.494215 8.6791 BFGS: 39 16:20:56 -706.255152 8.4501 BFGS: 40 16:20:56 -706.992413 8.2258 BFGS: 41 16:20:56 -707.705646 7.9932 BFGS: 42 16:20:57 -708.395804 7.7627 BFGS: 43 16:20:57 -709.063404 7.5274 BFGS: 44 16:20:57 -709.708943 7.2906 BFGS: 45 16:20:58 -710.332928 7.0540 BFGS: 46 16:20:58 -710.938709 6.8183 BFGS: 47 16:20:58 -711.524113 6.5774 BFGS: 48 16:20:59 -712.089147 6.3496 BFGS: 49 16:20:59 -712.633563 6.1066 BFGS: 50 16:20:59 -713.158291 5.8660 BFGS: 51 16:21:00 -713.663938 5.6208 BFGS: 52 16:21:00 -714.150573 5.3745 BFGS: 53 16:21:00 -714.618852 5.1272 BFGS: 54 16:21:00 -715.068921 4.8791 BFGS: 55 16:21:01 -715.501286 4.6300 BFGS: 56 16:21:01 -715.916200 4.3802 BFGS: 57 16:21:01 -716.314060 4.1296 BFGS: 58 16:21:01 -716.695138 3.8783 BFGS: 59 16:21:02 -717.060054 3.6358 BFGS: 60 16:21:02 -717.409494 3.3913 BFGS: 61 16:21:02 -717.743796 3.1427 BFGS: 62 16:21:02 -718.062882 2.8917 BFGS: 63 16:21:03 -718.366430 2.6374 BFGS: 64 16:21:03 -718.654740 2.3826 BFGS: 65 16:21:03 -718.928040 2.1275 BFGS: 66 16:21:03 -719.186501 1.8721 BFGS: 67 16:21:04 -719.430352 1.9426 BFGS: 68 16:21:04 -719.659748 2.0785 BFGS: 69 16:21:04 -719.875030 2.2032 BFGS: 70 16:21:05 -720.076212 2.3185 BFGS: 71 16:21:05 -720.266562 2.4221 BFGS: 72 16:21:05 -720.441469 2.5176 BFGS: 73 16:21:05 -720.597581 2.5978 BFGS: 74 16:21:06 -720.736619 2.6626 BFGS: 75 16:21:06 -720.860385 2.7117 BFGS: 76 16:21:06 -720.970969 2.7451 BFGS: 77 16:21:06 -721.070038 2.7630 BFGS: 78 16:21:07 -721.159444 2.7653 BFGS: 79 16:21:07 -721.240658 2.7520 BFGS: 80 16:21:07 -721.315260 2.7231 BFGS: 81 16:21:07 -721.384526 2.6786 BFGS: 82 16:21:08 -721.449696 2.6185 BFGS: 83 16:21:08 -721.511740 2.5429 BFGS: 84 16:21:08 -721.571498 2.4524 BFGS: 85 16:21:09 -721.629586 2.3465 BFGS: 86 16:21:09 -721.686461 2.2263 BFGS: 87 16:21:09 -721.742409 2.0910 BFGS: 88 16:21:10 -721.797561 1.9415 BFGS: 89 16:21:10 -721.851909 1.7768 BFGS: 90 16:21:10 -721.905277 1.5974 BFGS: 91 16:21:11 -721.957358 1.4011 BFGS: 92 16:21:11 -722.007031 1.1980 BFGS: 93 16:21:11 -722.053673 1.0596 BFGS: 94 16:21:12 -722.096369 0.8834 BFGS: 95 16:21:12 -722.133180 0.6714 BFGS: 96 16:21:12 -722.161013 0.3425 BFGS: 97 16:21:13 -722.168648 0.1335 BFGS: 98 16:21:13 -722.171928 0.0943 BFGS: 99 16:21:14 -722.173994 0.0458 BFGS: 100 16:21:14 -722.174219 0.0285 BFGS: 101 16:21:14 -722.174239 0.0107 BFGS: 102 16:21:15 -722.174245 0.0095 BFGS: 103 16:21:15 -722.174248 0.0089 BFGS: 104 16:21:15 -722.174265 0.0112 BFGS: 105 16:21:16 -722.174273 0.0088 BFGS: 106 16:21:16 -722.174275 0.0023 BFGS: 107 16:21:16 -722.174276 0.0007 BFGS: 108 16:21:17 -722.174276 0.0006 BFGS: 109 16:21:17 -722.174276 0.0004 BFGS: 110 16:21:17 -722.174276 0.0001 BFGS: 111 16:21:18 -722.174276 0.0000 BFGS: 112 16:21:18 -722.174276 0.0000 BFGS: 113 16:21:18 -722.174276 0.0000 BFGS: 114 16:21:18 -722.174276 0.0000 BFGS: 115 16:21:19 -722.174276 0.0000 BFGS: 116 16:21:19 -722.174276 0.0000 Minimization converged after 116 steps. Maximum force component: 7.141453309554542e-09 eV/Angstrom Maximum stress component: 3.328966354430243e-12 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 = [[1.26030299e-35 2.50000000e-01 9.75001564e-01] [0.00000000e+00 7.50000000e-01 2.49984357e-02] [5.00000000e-01 7.50000000e-01 4.75001564e-01] [5.00000000e-01 2.50000000e-01 5.24998436e-01] [2.89024674e-36 2.50000000e-01 7.49958442e-02] [0.00000000e+00 7.50000000e-01 9.25004156e-01] [5.00000000e-01 7.50000000e-01 5.74995844e-01] [5.00000000e-01 2.50000000e-01 4.25004156e-01] [2.25694915e-36 2.50000000e-01 8.75005733e-01] [0.00000000e+00 7.50000000e-01 1.24994267e-01] [5.00000000e-01 7.50000000e-01 3.75005733e-01] [5.00000000e-01 2.50000000e-01 6.24994267e-01] [0.00000000e+00 2.50000000e-01 1.74986980e-01] [0.00000000e+00 7.50000000e-01 8.25013020e-01] [5.00000000e-01 7.50000000e-01 6.74986980e-01] [5.00000000e-01 2.50000000e-01 3.25013020e-01] [0.00000000e+00 2.50000000e-01 7.75036904e-01] [1.65456570e-36 7.50000000e-01 2.24963096e-01] [5.00000000e-01 7.50000000e-01 2.75036904e-01] [5.00000000e-01 2.50000000e-01 7.24963096e-01] [1.40782524e-36 2.50000000e-01 4.75001541e-01] [1.20683988e-37 7.50000000e-01 5.24998459e-01] [5.00000000e-01 7.50000000e-01 9.75001541e-01] [5.00000000e-01 2.50000000e-01 2.49984590e-02] [0.00000000e+00 2.50000000e-01 5.74994769e-01] [5.55414809e-37 7.50000000e-01 4.25005231e-01] [5.00000000e-01 7.50000000e-01 7.49947686e-02] [5.00000000e-01 2.50000000e-01 9.25005231e-01] [1.41649376e-36 2.50000000e-01 3.75008158e-01] [9.52127376e-37 7.50000000e-01 6.24991842e-01] [5.00000000e-01 7.50000000e-01 8.75008158e-01] [5.00000000e-01 2.50000000e-01 1.24991842e-01] [0.00000000e+00 2.50000000e-01 6.75000493e-01] [9.90356771e-37 7.50000000e-01 3.24999507e-01] [5.00000000e-01 7.50000000e-01 1.75000493e-01] [5.00000000e-01 2.50000000e-01 8.24999507e-01] [0.00000000e+00 2.50000000e-01 2.74962801e-01] [0.00000000e+00 7.50000000e-01 7.25037199e-01] [5.00000000e-01 7.50000000e-01 7.74962801e-01] [5.00000000e-01 2.50000000e-01 2.25037199e-01]] cellpar = Cell([[3.6720232042029424, -7.605079395912633e-37, 0.0], [1.4352129970431595e-36, 3.6961054089945127, 0.0], [0.0, 0.0, 36.98804141531046]]) forces = [[ 5.66091712e-67 1.45785653e-30 -2.94570501e-09] [-2.83045856e-67 -7.28928265e-31 2.94570501e-09] [ 1.13218342e-66 2.91571306e-30 -2.94570501e-09] [ 0.00000000e+00 0.00000000e+00 2.94570501e-09] [-5.66091712e-67 -1.45785653e-30 -1.92417569e-09] [ 1.69827514e-66 4.37356959e-30 1.92417569e-09] [ 1.69827514e-66 4.37356959e-30 -1.92417569e-09] [-1.13218342e-66 -2.91571306e-30 1.92417569e-09] [ 1.13218342e-66 2.91571306e-30 7.14145331e-09] [-1.13218342e-66 -2.91571306e-30 -7.14145331e-09] [ 5.66091712e-67 1.45785653e-30 7.14145331e-09] [-5.66091712e-67 -1.45785653e-30 -7.14145331e-09] [-5.66091712e-67 -1.45785653e-30 4.05567993e-10] [ 5.66091712e-67 1.45785653e-30 -4.05567993e-10] [-1.13218342e-66 -2.91571306e-30 4.05567993e-10] [ 1.13218342e-66 2.91571306e-30 -4.05567993e-10] [ 5.66091712e-67 1.45785653e-30 -4.40749420e-09] [-5.66091712e-67 -1.45785653e-30 4.40749420e-09] [ 5.66091712e-67 1.45785653e-30 -4.40749420e-09] [-5.66091712e-67 -1.45785653e-30 4.40749420e-09] [ 8.49137568e-67 2.18678479e-30 -4.86577776e-09] [-8.49137568e-67 -2.18678479e-30 4.86577776e-09] [-5.66091712e-67 -1.45785653e-30 -4.86577776e-09] [-5.66091712e-67 -1.45785653e-30 4.86577776e-09] [ 2.83045856e-67 7.28928265e-31 1.48663787e-09] [-5.66091712e-67 -1.45785653e-30 -1.48663787e-09] [ 0.00000000e+00 0.00000000e+00 1.48663787e-09] [-5.66091712e-67 -1.45785653e-30 -1.48663787e-09] [ 0.00000000e+00 0.00000000e+00 -1.16599010e-09] [ 0.00000000e+00 0.00000000e+00 1.16599010e-09] [ 0.00000000e+00 0.00000000e+00 -1.16599010e-09] [ 0.00000000e+00 0.00000000e+00 1.16599010e-09] [ 5.66091712e-67 1.45785653e-30 1.60819551e-09] [-5.66091712e-67 -1.45785653e-30 -1.60819551e-09] [ 5.66091712e-67 1.45785653e-30 1.60819551e-09] [-5.66091712e-67 -1.45785653e-30 -1.60819551e-09] [-2.83045856e-67 -7.28928265e-31 -1.96062308e-09] [ 2.83045856e-67 7.28928265e-31 1.96062308e-09] [-5.66091712e-67 -1.45785653e-30 -1.96062308e-09] [ 5.66091712e-67 1.45785653e-30 1.96062308e-09]] stress = [-1.64178626e-14 -2.33812993e-12 -3.32896635e-12 0.00000000e+00 0.00000000e+00 -9.13478058e-49] energy per atom = -18.05435689442016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0