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 16:24:56 -29.732259 11.5226 BFGS: 1 16:24:56 -31.453553 11.9627 BFGS: 2 16:24:56 -33.228282 12.3631 BFGS: 3 16:24:56 -35.048457 12.6862 BFGS: 4 16:24:56 -36.907799 12.9011 BFGS: 5 16:24:56 -38.800035 12.9948 BFGS: 6 16:24:56 -40.711355 12.9246 BFGS: 7 16:24:56 -42.604902 12.5887 BFGS: 8 16:24:56 -44.425236 11.9408 BFGS: 9 16:24:56 -46.126247 10.9066 BFGS: 10 16:24:56 -47.666309 9.4395 BFGS: 11 16:24:56 -49.016320 7.5079 BFGS: 12 16:24:56 -50.178320 5.1321 BFGS: 13 16:24:56 -51.183850 4.4094 BFGS: 14 16:24:56 -52.056799 5.2091 BFGS: 15 16:24:56 -52.702693 5.4446 BFGS: 16 16:24:56 -53.247000 7.2837 BFGS: 17 16:24:56 -53.766840 9.0479 BFGS: 18 16:24:56 -54.329980 10.4523 BFGS: 19 16:24:56 -54.931438 11.7754 BFGS: 20 16:24:56 -55.570857 13.2569 BFGS: 21 16:24:56 -56.209071 14.8182 BFGS: 22 16:24:56 -56.845417 16.4673 BFGS: 23 16:24:56 -57.486893 18.2225 BFGS: 24 16:24:56 -58.119967 20.0060 BFGS: 25 16:24:56 -58.749051 21.8518 BFGS: 26 16:24:56 -59.379544 23.6177 BFGS: 27 16:24:56 -60.005077 25.3077 BFGS: 28 16:24:56 -60.626962 26.7529 BFGS: 29 16:24:56 -61.241382 27.7295 BFGS: 30 16:24:56 -61.840647 27.7947 BFGS: 31 16:24:56 -62.423498 26.5025 BFGS: 32 16:24:56 -63.011156 23.3507 BFGS: 33 16:24:56 -63.614657 18.1799 BFGS: 34 16:24:56 -64.159871 15.3083 BFGS: 35 16:24:56 -64.514599 13.5767 BFGS: 36 16:24:56 -64.815351 12.0411 BFGS: 37 16:24:56 -65.098627 10.5109 BFGS: 38 16:24:56 -65.371752 8.9302 BFGS: 39 16:24:56 -65.631885 7.2189 BFGS: 40 16:24:56 -65.871684 5.3599 BFGS: 41 16:24:56 -66.079313 3.8180 BFGS: 42 16:24:56 -66.230170 3.7700 BFGS: 43 16:24:56 -66.291691 2.7122 BFGS: 44 16:24:56 -66.346218 4.1062 BFGS: 45 16:24:56 -66.377410 1.1555 BFGS: 46 16:24:56 -66.391958 1.2538 BFGS: 47 16:24:56 -66.408766 2.0485 BFGS: 48 16:24:56 -66.434537 2.8823 BFGS: 49 16:24:56 -66.455483 3.7088 BFGS: 50 16:24:56 -66.471084 3.8402 BFGS: 51 16:24:56 -66.488637 3.9192 BFGS: 52 16:24:56 -66.510911 4.5439 BFGS: 53 16:24:56 -66.537051 5.2177 BFGS: 54 16:24:57 -66.564507 5.8499 BFGS: 55 16:24:57 -66.592621 6.4485 BFGS: 56 16:24:57 -66.621872 7.0007 BFGS: 57 16:24:57 -66.651622 7.5178 BFGS: 58 16:24:57 -66.685546 7.9660 BFGS: 59 16:24:57 -66.722052 8.3888 BFGS: 60 16:24:57 -66.766216 8.7295 BFGS: 61 16:24:57 -66.817523 9.0385 BFGS: 62 16:24:57 -66.888172 9.2338 BFGS: 63 16:24:57 -66.970254 9.4267 BFGS: 64 16:24:57 -67.080500 9.4307 BFGS: 65 16:24:57 -67.197499 9.4627 BFGS: 66 16:24:58 -67.322985 9.3347 BFGS: 67 16:24:58 -67.456594 9.2657 BFGS: 68 16:24:58 -67.598625 9.0272 BFGS: 69 16:24:58 -67.749430 8.8246 BFGS: 70 16:24:58 -67.911618 8.3860 BFGS: 71 16:24:58 -68.084416 8.0053 BFGS: 72 16:24:58 -68.272759 7.2250 BFGS: 73 16:24:58 -68.479037 6.5402 BFGS: 74 16:24:58 -68.704435 5.0570 BFGS: 75 16:24:58 -68.924080 3.5049 BFGS: 76 16:24:58 -69.034879 3.1750 BFGS: 77 16:24:58 -69.118459 2.0456 BFGS: 78 16:24:58 -69.155970 1.5202 BFGS: 79 16:24:58 -69.165274 1.6335 BFGS: 80 16:24:58 -69.168530 1.6073 BFGS: 81 16:24:58 -69.178650 1.6985 BFGS: 82 16:24:58 -69.195986 1.7885 BFGS: 83 16:24:58 -69.226534 1.6750 BFGS: 84 16:24:58 -69.249718 0.9348 BFGS: 85 16:24:58 -69.257751 0.2485 BFGS: 86 16:24:58 -69.258844 0.0303 BFGS: 87 16:24:58 -69.258876 0.0046 BFGS: 88 16:24:59 -69.258877 0.0017 BFGS: 89 16:24:59 -69.258877 0.0003 BFGS: 90 16:24:59 -69.258877 0.0000 BFGS: 91 16:24:59 -69.258877 0.0000 BFGS: 92 16:24:59 -69.258877 0.0000 BFGS: 93 16:24:59 -69.258877 0.0000 BFGS: 94 16:24:59 -69.258877 0.0000 Minimization converged after 94 steps. Maximum force component: 2.9577437599278235e-09 eV/Angstrom Maximum stress component: 1.4370298388429555e-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([[2.43434515051296, 5.54583659933356e-17, 1.5360879870689808], [-1.3487803692341039e-17, 4.07077452470628, 1.4217336113964365e-16], [-0.6378308236255696, 1.508270695670077e-16, 6.4047782881284565]]) forces = [[-2.95774376e-09 4.02674413e-26 2.56523586e-09] [ 2.95774376e-09 -4.02674413e-26 -2.56523586e-09] [ 4.41940427e-10 -2.08143701e-26 -9.92465858e-10] [-4.41940427e-10 2.08143701e-26 9.92465858e-10]] stress = [ 1.01254580e-10 5.17385047e-12 1.43702984e-10 4.35029941e-29 -2.68015219e-11 2.65424011e-28] energy per atom = -17.314719313570155 =============================================== 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.