element(s): ['Bi'] AFLOW prototype label: A_mP4_11_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4429', '0.72754505', '0.71377796', '85.3702', '0.22731652', '0.81610078', '0.72506512', '0.6600422'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi', 'Bi'] representative atom coordinates = [[0.18389922 0.25 0.22731652] [0.3399578 0.25 0.72506512]] spacegroup = 11 cell = [[4.5988, 0, 0], [0, 4.6875, 0], [-0.52005379011363, 0, 6.4218770204192]] ========================================= Step Time Energy fmax BFGS: 0 15:33:36 -29.732259 11.522560 BFGS: 1 15:33:36 -31.453553 11.962666 BFGS: 2 15:33:36 -33.228282 12.363068 BFGS: 3 15:33:36 -35.048457 12.686219 BFGS: 4 15:33:37 -36.907799 12.901147 BFGS: 5 15:33:37 -38.800035 12.994768 BFGS: 6 15:33:37 -40.711355 12.924588 BFGS: 7 15:33:37 -42.604902 12.588683 BFGS: 8 15:33:37 -44.425236 11.940849 BFGS: 9 15:33:37 -46.126247 10.906641 BFGS: 10 15:33:37 -47.666309 9.439518 BFGS: 11 15:33:37 -49.016320 7.507924 BFGS: 12 15:33:37 -50.178320 5.132127 BFGS: 13 15:33:37 -51.183850 4.409368 BFGS: 14 15:33:37 -52.056799 5.209075 BFGS: 15 15:33:37 -52.702693 5.444565 BFGS: 16 15:33:37 -53.247000 7.283734 BFGS: 17 15:33:37 -53.766840 9.047891 BFGS: 18 15:33:37 -54.329980 10.452333 BFGS: 19 15:33:37 -54.931438 11.775443 BFGS: 20 15:33:37 -55.570857 13.256921 BFGS: 21 15:33:37 -56.209071 14.818244 BFGS: 22 15:33:37 -56.845417 16.467251 BFGS: 23 15:33:37 -57.486893 18.222461 BFGS: 24 15:33:37 -58.119967 20.006027 BFGS: 25 15:33:37 -58.749051 21.851765 BFGS: 26 15:33:37 -59.379544 23.617704 BFGS: 27 15:33:37 -60.005077 25.307717 BFGS: 28 15:33:37 -60.626962 26.752869 BFGS: 29 15:33:37 -61.241382 27.729512 BFGS: 30 15:33:37 -61.840647 27.794735 BFGS: 31 15:33:37 -62.423498 26.502522 BFGS: 32 15:33:37 -63.011156 23.350687 BFGS: 33 15:33:37 -63.614657 18.179872 BFGS: 34 15:33:37 -64.159871 15.308260 BFGS: 35 15:33:37 -64.514599 13.576717 BFGS: 36 15:33:37 -64.815351 12.041073 BFGS: 37 15:33:37 -65.098627 10.510902 BFGS: 38 15:33:37 -65.371752 8.930231 BFGS: 39 15:33:37 -65.631885 7.218891 BFGS: 40 15:33:37 -65.871684 5.359923 BFGS: 41 15:33:37 -66.079313 3.818043 BFGS: 42 15:33:37 -66.230170 3.769976 BFGS: 43 15:33:37 -66.291691 2.712225 BFGS: 44 15:33:37 -66.346218 4.106193 BFGS: 45 15:33:37 -66.377410 1.155478 BFGS: 46 15:33:37 -66.391958 1.253825 BFGS: 47 15:33:37 -66.408766 2.048546 BFGS: 48 15:33:37 -66.434537 2.882350 BFGS: 49 15:33:37 -66.455483 3.708844 BFGS: 50 15:33:37 -66.471084 3.840228 BFGS: 51 15:33:37 -66.488637 3.919219 BFGS: 52 15:33:37 -66.510911 4.543891 BFGS: 53 15:33:37 -66.537051 5.217701 BFGS: 54 15:33:37 -66.564507 5.849936 BFGS: 55 15:33:37 -66.592621 6.448465 BFGS: 56 15:33:37 -66.621872 7.000708 BFGS: 57 15:33:37 -66.651622 7.517757 BFGS: 58 15:33:37 -66.685546 7.965964 BFGS: 59 15:33:37 -66.722052 8.388808 BFGS: 60 15:33:37 -66.766216 8.729463 BFGS: 61 15:33:37 -66.817523 9.038454 BFGS: 62 15:33:37 -66.888172 9.233801 BFGS: 63 15:33:37 -66.970254 9.426721 BFGS: 64 15:33:37 -67.080500 9.430714 BFGS: 65 15:33:37 -67.197499 9.462659 BFGS: 66 15:33:37 -67.322985 9.334738 BFGS: 67 15:33:37 -67.456594 9.265709 BFGS: 68 15:33:37 -67.598625 9.027248 BFGS: 69 15:33:37 -67.749430 8.824599 BFGS: 70 15:33:37 -67.911618 8.386036 BFGS: 71 15:33:37 -68.084416 8.005266 BFGS: 72 15:33:37 -68.272759 7.225042 BFGS: 73 15:33:37 -68.479037 6.540212 BFGS: 74 15:33:37 -68.704435 5.057018 BFGS: 75 15:33:37 -68.924080 3.504903 BFGS: 76 15:33:37 -69.034879 3.175000 BFGS: 77 15:33:37 -69.118459 2.045603 BFGS: 78 15:33:37 -69.155970 1.520157 BFGS: 79 15:33:37 -69.165274 1.633516 BFGS: 80 15:33:37 -69.168530 1.607304 BFGS: 81 15:33:37 -69.178650 1.698545 BFGS: 82 15:33:37 -69.195986 1.788491 BFGS: 83 15:33:38 -69.226534 1.675013 BFGS: 84 15:33:38 -69.249718 0.934783 BFGS: 85 15:33:38 -69.257751 0.248512 BFGS: 86 15:33:38 -69.258844 0.030333 BFGS: 87 15:33:38 -69.258876 0.004619 BFGS: 88 15:33:38 -69.258877 0.001670 BFGS: 89 15:33:38 -69.258877 0.000293 BFGS: 90 15:33:38 -69.258877 0.000015 BFGS: 91 15:33:38 -69.258877 0.000002 BFGS: 92 15:33:38 -69.258877 0.000000 BFGS: 93 15:33:38 -69.258877 0.000000 BFGS: 94 15:33:38 -69.258877 0.000000 Minimization converged after 94 steps. Maximum force component: 2.957780699021104e-09 eV/Angstrom Maximum stress component: 1.437043012717799e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.125 0.25 0.125] [0.875 0.75 0.875] [0.625 0.25 0.625] [0.375 0.75 0.375]] cellpar = Cell([[2.434345150221618, 3.493450133112429e-17, 1.5360879875306943], [-4.152336991328877e-18, 4.0707745247062785, 7.85538987753745e-17], [-0.63783082484034, 9.273297593443467e-17, 6.404778288007481]]) forces = [[-2.95778070e-09 2.38838238e-26 2.56527729e-09] [ 2.95778070e-09 -2.38838238e-26 -2.56527729e-09] [ 4.41957625e-10 -1.26869066e-26 -9.92512400e-10] [-4.41957625e-10 1.26869066e-26 9.92512400e-10]] stress = [ 1.01262268e-10 5.17292783e-12 1.43704301e-10 1.33958884e-29 -2.67989585e-11 8.17241277e-29] energy per atom = -17.31471931357016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP4_11_2e, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.