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 11:00:36 -653.637536 15.535496 BFGS: 1 11:00:36 -655.753078 15.440540 BFGS: 2 11:00:36 -657.762797 15.325765 BFGS: 3 11:00:36 -659.716237 15.199543 BFGS: 4 11:00:36 -661.624734 15.067174 BFGS: 5 11:00:36 -663.492402 14.929975 BFGS: 6 11:00:36 -665.321104 14.788773 BFGS: 7 11:00:36 -667.112390 14.645425 BFGS: 8 11:00:36 -668.865489 14.496126 BFGS: 9 11:00:36 -670.581173 14.344135 BFGS: 10 11:00:36 -672.260439 14.192569 BFGS: 11 11:00:36 -673.904284 14.036279 BFGS: 12 11:00:36 -675.510495 13.874853 BFGS: 13 11:00:36 -677.080030 13.711771 BFGS: 14 11:00:36 -678.612539 13.545409 BFGS: 15 11:00:36 -680.108157 13.371955 BFGS: 16 11:00:37 -681.567905 13.195293 BFGS: 17 11:00:37 -682.992091 13.015473 BFGS: 18 11:00:37 -684.381058 12.832569 BFGS: 19 11:00:37 -685.735185 12.646653 BFGS: 20 11:00:37 -687.054862 12.457801 BFGS: 21 11:00:37 -688.340502 12.266090 BFGS: 22 11:00:37 -689.592593 12.072724 BFGS: 23 11:00:37 -690.812912 11.875990 BFGS: 24 11:00:37 -692.001756 11.676155 BFGS: 25 11:00:37 -693.159056 11.480097 BFGS: 26 11:00:37 -694.284588 11.277984 BFGS: 27 11:00:37 -695.378781 11.074147 BFGS: 28 11:00:37 -696.441988 10.868235 BFGS: 29 11:00:37 -697.475058 10.662049 BFGS: 30 11:00:37 -698.478117 10.448140 BFGS: 31 11:00:37 -699.451871 10.235856 BFGS: 32 11:00:38 -700.396697 10.017871 BFGS: 33 11:00:38 -701.313421 9.801734 BFGS: 34 11:00:38 -702.202459 9.580085 BFGS: 35 11:00:38 -703.064444 9.356650 BFGS: 36 11:00:38 -703.900017 9.131516 BFGS: 37 11:00:38 -704.709681 8.904774 BFGS: 38 11:00:38 -705.494215 8.679084 BFGS: 39 11:00:38 -706.255152 8.450137 BFGS: 40 11:00:39 -706.992413 8.225821 BFGS: 41 11:00:39 -707.705646 7.993241 BFGS: 42 11:00:39 -708.395804 7.762674 BFGS: 43 11:00:39 -709.063404 7.527369 BFGS: 44 11:00:39 -709.708943 7.290559 BFGS: 45 11:00:39 -710.332928 7.054043 BFGS: 46 11:00:39 -710.938709 6.818315 BFGS: 47 11:00:39 -711.524113 6.577378 BFGS: 48 11:00:39 -712.089147 6.349619 BFGS: 49 11:00:39 -712.633563 6.106562 BFGS: 50 11:00:39 -713.158291 5.865992 BFGS: 51 11:00:39 -713.663938 5.620792 BFGS: 52 11:00:39 -714.150573 5.374509 BFGS: 53 11:00:39 -714.618852 5.127228 BFGS: 54 11:00:39 -715.068921 4.879053 BFGS: 55 11:00:39 -715.501286 4.630029 BFGS: 56 11:00:40 -715.916200 4.380211 BFGS: 57 11:00:40 -716.314060 4.129631 BFGS: 58 11:00:40 -716.695138 3.878323 BFGS: 59 11:00:40 -717.060054 3.635832 BFGS: 60 11:00:40 -717.409494 3.391251 BFGS: 61 11:00:40 -717.743796 3.142731 BFGS: 62 11:00:40 -718.062882 2.891711 BFGS: 63 11:00:40 -718.366430 2.637406 BFGS: 64 11:00:40 -718.654740 2.382630 BFGS: 65 11:00:40 -718.928040 2.127501 BFGS: 66 11:00:40 -719.186501 1.872075 BFGS: 67 11:00:40 -719.430352 1.942624 BFGS: 68 11:00:40 -719.659748 2.078486 BFGS: 69 11:00:40 -719.875030 2.203173 BFGS: 70 11:00:40 -720.076212 2.318508 BFGS: 71 11:00:41 -720.266562 2.422083 BFGS: 72 11:00:41 -720.441469 2.517575 BFGS: 73 11:00:41 -720.597581 2.597824 BFGS: 74 11:00:41 -720.736619 2.662562 BFGS: 75 11:00:41 -720.860385 2.711711 BFGS: 76 11:00:41 -720.970969 2.745105 BFGS: 77 11:00:41 -721.070038 2.763047 BFGS: 78 11:00:41 -721.159444 2.765298 BFGS: 79 11:00:41 -721.240658 2.752048 BFGS: 80 11:00:41 -721.315260 2.723125 BFGS: 81 11:00:41 -721.384526 2.678553 BFGS: 82 11:00:41 -721.449696 2.618514 BFGS: 83 11:00:41 -721.511740 2.542925 BFGS: 84 11:00:41 -721.571498 2.452357 BFGS: 85 11:00:41 -721.629586 2.346532 BFGS: 86 11:00:42 -721.686461 2.226282 BFGS: 87 11:00:42 -721.742409 2.090993 BFGS: 88 11:00:42 -721.797561 1.941531 BFGS: 89 11:00:42 -721.851909 1.776834 BFGS: 90 11:00:42 -721.905277 1.597433 BFGS: 91 11:00:42 -721.957358 1.401124 BFGS: 92 11:00:42 -722.007031 1.198044 BFGS: 93 11:00:42 -722.053673 1.059650 BFGS: 94 11:00:42 -722.096369 0.883398 BFGS: 95 11:00:42 -722.133180 0.671393 BFGS: 96 11:00:42 -722.161013 0.342505 BFGS: 97 11:00:42 -722.168648 0.133538 BFGS: 98 11:00:43 -722.171928 0.094340 BFGS: 99 11:00:43 -722.173994 0.045768 BFGS: 100 11:00:43 -722.174219 0.028516 BFGS: 101 11:00:43 -722.174239 0.010661 BFGS: 102 11:00:43 -722.174245 0.009486 BFGS: 103 11:00:43 -722.174248 0.008856 BFGS: 104 11:00:43 -722.174265 0.011241 BFGS: 105 11:00:43 -722.174273 0.008777 BFGS: 106 11:00:44 -722.174275 0.002309 BFGS: 107 11:00:44 -722.174276 0.000693 BFGS: 108 11:00:44 -722.174276 0.000593 BFGS: 109 11:00:44 -722.174276 0.000373 BFGS: 110 11:00:44 -722.174276 0.000083 BFGS: 111 11:00:44 -722.174276 0.000014 BFGS: 112 11:00:44 -722.174276 0.000005 BFGS: 113 11:00:44 -722.174276 0.000000 BFGS: 114 11:00:44 -722.174276 0.000000 BFGS: 115 11:00:44 -722.174276 0.000000 BFGS: 116 11:00:45 -722.174276 0.000000 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