element(s): ['Bi'] AFLOW prototype label: A_mP8_14_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.9792', '0.72983117', '0.72376158', '133.9089', '0.26380804', '0.95679602', '0.97720946', '0.76558731', '0.96442413', '0.55862358'] model name: MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi', 'Bi'] representative atom coordinates = [[0.73619196 0.95679602 0.02279054] [0.23441269 0.96442413 0.44137642]] spacegroup = 14 cell = [[8.9792, 0, 0], [0, 6.5533, 0], [-4.5070071339015, 0, 4.6820175282629]] ========================================= Step Time Energy fmax BFGS: 0 16:26:39 -18.714992 0.3500 BFGS: 1 16:26:39 -18.721842 0.3310 BFGS: 2 16:26:39 -18.779267 0.1758 BFGS: 3 16:26:39 -18.817356 0.1780 BFGS: 4 16:26:39 -18.839455 0.2449 BFGS: 5 16:26:39 -18.850649 0.3381 BFGS: 6 16:26:39 -18.871835 0.3752 BFGS: 7 16:26:39 -18.911410 0.5419 BFGS: 8 16:26:39 -18.941825 0.5390 BFGS: 9 16:26:39 -19.024634 0.5243 BFGS: 10 16:26:39 -19.079963 0.4993 BFGS: 11 16:26:39 -19.142724 0.3846 BFGS: 12 16:26:39 -19.180144 0.2556 BFGS: 13 16:26:39 -19.191268 0.1203 BFGS: 14 16:26:39 -19.192443 0.1192 BFGS: 15 16:26:39 -19.196534 0.0857 BFGS: 16 16:26:39 -19.196971 0.0892 BFGS: 17 16:26:39 -19.203723 0.1145 BFGS: 18 16:26:39 -19.208658 0.1096 BFGS: 19 16:26:39 -19.210762 0.0747 BFGS: 20 16:26:39 -19.211558 0.0414 BFGS: 21 16:26:39 -19.211853 0.0452 BFGS: 22 16:26:39 -19.212440 0.0587 BFGS: 23 16:26:39 -19.213578 0.0683 BFGS: 24 16:26:39 -19.215066 0.0582 BFGS: 25 16:26:39 -19.216011 0.0335 BFGS: 26 16:26:39 -19.216253 0.0156 BFGS: 27 16:26:39 -19.216288 0.0140 BFGS: 28 16:26:39 -19.216304 0.0155 BFGS: 29 16:26:39 -19.216354 0.0178 BFGS: 30 16:26:39 -19.216441 0.0183 BFGS: 31 16:26:39 -19.216569 0.0142 BFGS: 32 16:26:39 -19.216660 0.0067 BFGS: 33 16:26:39 -19.216685 0.0030 BFGS: 34 16:26:39 -19.216688 0.0017 BFGS: 35 16:26:39 -19.216688 0.0017 BFGS: 36 16:26:39 -19.216689 0.0015 BFGS: 37 16:26:39 -19.216691 0.0013 BFGS: 38 16:26:39 -19.216694 0.0012 BFGS: 39 16:26:39 -19.216698 0.0019 BFGS: 40 16:26:39 -19.216700 0.0017 BFGS: 41 16:26:39 -19.216701 0.0013 BFGS: 42 16:26:39 -19.216701 0.0011 BFGS: 43 16:26:39 -19.216701 0.0010 BFGS: 44 16:26:39 -19.216702 0.0011 BFGS: 45 16:26:39 -19.216704 0.0013 BFGS: 46 16:26:39 -19.216709 0.0019 BFGS: 47 16:26:39 -19.216719 0.0038 BFGS: 48 16:26:39 -19.216735 0.0057 BFGS: 49 16:26:39 -19.216752 0.0060 BFGS: 50 16:26:39 -19.216762 0.0036 BFGS: 51 16:26:39 -19.216763 0.0034 BFGS: 52 16:26:39 -19.216764 0.0034 BFGS: 53 16:26:39 -19.216767 0.0033 BFGS: 54 16:26:39 -19.216773 0.0031 BFGS: 55 16:26:39 -19.216783 0.0025 BFGS: 56 16:26:39 -19.216793 0.0018 BFGS: 57 16:26:39 -19.216797 0.0004 BFGS: 58 16:26:39 -19.216797 0.0002 BFGS: 59 16:26:39 -19.216797 0.0002 BFGS: 60 16:26:39 -19.216797 0.0002 BFGS: 61 16:26:39 -19.216797 0.0002 BFGS: 62 16:26:39 -19.216797 0.0002 BFGS: 63 16:26:39 -19.216797 0.0002 BFGS: 64 16:26:39 -19.216797 0.0002 BFGS: 65 16:26:39 -19.216797 0.0001 BFGS: 66 16:26:39 -19.216797 0.0000 BFGS: 67 16:26:40 -19.216797 0.0000 BFGS: 68 16:26:40 -19.216797 0.0000 BFGS: 69 16:26:40 -19.216797 0.0000 BFGS: 70 16:26:40 -19.216797 0.0000 BFGS: 71 16:26:40 -19.216797 0.0000 BFGS: 72 16:26:40 -19.216797 0.0000 BFGS: 73 16:26:40 -19.216797 0.0000 BFGS: 74 16:26:40 -19.216797 0.0001 BFGS: 75 16:26:40 -19.216797 0.0001 BFGS: 76 16:26:40 -19.216797 0.0001 BFGS: 77 16:26:40 -19.216797 0.0000 BFGS: 78 16:26:40 -19.216797 0.0000 BFGS: 79 16:26:40 -19.216797 0.0000 BFGS: 80 16:26:40 -19.216797 0.0000 BFGS: 81 16:26:40 -19.216797 0.0000 BFGS: 82 16:26:40 -19.216797 0.0000 Minimization converged after 82 steps. Maximum force component: 3.8778188169233376e-10 eV/Angstrom Maximum stress component: 5.389993330690712e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[7.50000000e-01 1.00000000e+00 3.74949560e-10] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.70109269e-10 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.20444996e-10 5.00000000e-01] [7.50000000e-01 5.00000000e-01 1.00000000e+00] [7.50000000e-01 1.00000000e+00 5.00000000e-01] [2.50000000e-01 5.00000000e-01 3.71567443e-10]] cellpar = Cell([[9.241376730277128, 2.033977602570044e-20, 0.01782196342235498], [4.678642604477374e-20, 6.5346523038076985, 8.754685913467192e-18], [-4.629599346914474, 6.496693065851997e-18, 4.611777383190045]]) forces = [[ 3.87781882e-10 -1.35172874e-10 9.79926739e-11] [-3.87781882e-10 -1.35172874e-10 -9.79926739e-11] [-3.87781882e-10 1.35172874e-10 -9.79926739e-11] [ 3.87781882e-10 1.35172874e-10 9.79926739e-11] [-5.73858083e-11 -1.73802081e-10 1.25607450e-10] [ 5.73858083e-11 -1.73802081e-10 -1.25607450e-10] [ 5.73858083e-11 1.73802081e-10 -1.25607450e-10] [-5.73858083e-11 1.73802081e-10 1.25607450e-10]] stress = [ 5.38999333e-11 1.25660599e-11 4.79022412e-11 6.97138514e-32 -1.79378274e-12 -3.47063264e-31] energy per atom = -2.402099638505611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP8_14_2e, while relaxed is A_cP1_221_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.