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 01:29:47 -18.714992 0.349951 BFGS: 1 01:29:47 -18.721842 0.331028 BFGS: 2 01:29:47 -18.779267 0.175768 BFGS: 3 01:29:47 -18.817356 0.178047 BFGS: 4 01:29:47 -18.839455 0.244882 BFGS: 5 01:29:47 -18.850649 0.338129 BFGS: 6 01:29:47 -18.871835 0.375249 BFGS: 7 01:29:47 -18.911410 0.541856 BFGS: 8 01:29:48 -18.941825 0.539041 BFGS: 9 01:29:48 -19.024634 0.524302 BFGS: 10 01:29:48 -19.079963 0.499315 BFGS: 11 01:29:48 -19.142724 0.384635 BFGS: 12 01:29:48 -19.180144 0.255577 BFGS: 13 01:29:48 -19.191268 0.120294 BFGS: 14 01:29:48 -19.192443 0.119199 BFGS: 15 01:29:48 -19.196534 0.085691 BFGS: 16 01:29:48 -19.196971 0.089233 BFGS: 17 01:29:48 -19.203723 0.114462 BFGS: 18 01:29:48 -19.208658 0.109559 BFGS: 19 01:29:48 -19.210762 0.074710 BFGS: 20 01:29:48 -19.211558 0.041364 BFGS: 21 01:29:48 -19.211853 0.045183 BFGS: 22 01:29:48 -19.212440 0.058735 BFGS: 23 01:29:48 -19.213578 0.068260 BFGS: 24 01:29:48 -19.215066 0.058246 BFGS: 25 01:29:49 -19.216011 0.033486 BFGS: 26 01:29:49 -19.216253 0.015579 BFGS: 27 01:29:49 -19.216288 0.013979 BFGS: 28 01:29:49 -19.216304 0.015532 BFGS: 29 01:29:49 -19.216354 0.017842 BFGS: 30 01:29:49 -19.216441 0.018343 BFGS: 31 01:29:49 -19.216569 0.014232 BFGS: 32 01:29:49 -19.216660 0.006667 BFGS: 33 01:29:49 -19.216685 0.003041 BFGS: 34 01:29:49 -19.216688 0.001740 BFGS: 35 01:29:49 -19.216688 0.001679 BFGS: 36 01:29:49 -19.216689 0.001509 BFGS: 37 01:29:49 -19.216691 0.001298 BFGS: 38 01:29:49 -19.216694 0.001177 BFGS: 39 01:29:49 -19.216698 0.001882 BFGS: 40 01:29:49 -19.216700 0.001741 BFGS: 41 01:29:49 -19.216701 0.001299 BFGS: 42 01:29:49 -19.216701 0.001060 BFGS: 43 01:29:49 -19.216701 0.000966 BFGS: 44 01:29:50 -19.216702 0.001098 BFGS: 45 01:29:50 -19.216704 0.001312 BFGS: 46 01:29:50 -19.216709 0.001895 BFGS: 47 01:29:50 -19.216719 0.003765 BFGS: 48 01:29:50 -19.216735 0.005730 BFGS: 49 01:29:50 -19.216752 0.006035 BFGS: 50 01:29:50 -19.216762 0.003643 BFGS: 51 01:29:50 -19.216763 0.003370 BFGS: 52 01:29:50 -19.216764 0.003383 BFGS: 53 01:29:50 -19.216767 0.003308 BFGS: 54 01:29:50 -19.216773 0.003065 BFGS: 55 01:29:50 -19.216783 0.002521 BFGS: 56 01:29:50 -19.216793 0.001799 BFGS: 57 01:29:50 -19.216797 0.000436 BFGS: 58 01:29:50 -19.216797 0.000214 BFGS: 59 01:29:50 -19.216797 0.000216 BFGS: 60 01:29:50 -19.216797 0.000209 BFGS: 61 01:29:50 -19.216797 0.000197 BFGS: 62 01:29:50 -19.216797 0.000171 BFGS: 63 01:29:51 -19.216797 0.000188 BFGS: 64 01:29:51 -19.216797 0.000194 BFGS: 65 01:29:51 -19.216797 0.000118 BFGS: 66 01:29:51 -19.216797 0.000036 BFGS: 67 01:29:51 -19.216797 0.000019 BFGS: 68 01:29:51 -19.216797 0.000018 BFGS: 69 01:29:51 -19.216797 0.000017 BFGS: 70 01:29:51 -19.216797 0.000018 BFGS: 71 01:29:51 -19.216797 0.000022 BFGS: 72 01:29:51 -19.216797 0.000029 BFGS: 73 01:29:51 -19.216797 0.000040 BFGS: 74 01:29:51 -19.216797 0.000061 BFGS: 75 01:29:51 -19.216797 0.000081 BFGS: 76 01:29:51 -19.216797 0.000078 BFGS: 77 01:29:51 -19.216797 0.000043 BFGS: 78 01:29:51 -19.216797 0.000011 BFGS: 79 01:29:51 -19.216797 0.000001 BFGS: 80 01:29:52 -19.216797 0.000000 BFGS: 81 01:29:52 -19.216797 0.000000 BFGS: 82 01:29:52 -19.216797 0.000000 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.