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 16:36:43 -18.714992 0.349951 BFGS: 1 16:36:43 -18.721842 0.331028 BFGS: 2 16:36:43 -18.779267 0.175768 BFGS: 3 16:36:43 -18.817356 0.178047 BFGS: 4 16:36:43 -18.839455 0.244882 BFGS: 5 16:36:43 -18.850649 0.338129 BFGS: 6 16:36:43 -18.871835 0.375249 BFGS: 7 16:36:43 -18.911410 0.541856 BFGS: 8 16:36:43 -18.941825 0.539041 BFGS: 9 16:36:43 -19.024634 0.524302 BFGS: 10 16:36:43 -19.079963 0.499315 BFGS: 11 16:36:43 -19.142724 0.384635 BFGS: 12 16:36:43 -19.180144 0.255577 BFGS: 13 16:36:43 -19.191268 0.120294 BFGS: 14 16:36:43 -19.192443 0.119199 BFGS: 15 16:36:43 -19.196534 0.085691 BFGS: 16 16:36:44 -19.196971 0.089233 BFGS: 17 16:36:44 -19.203723 0.114462 BFGS: 18 16:36:44 -19.208658 0.109559 BFGS: 19 16:36:44 -19.210762 0.074710 BFGS: 20 16:36:44 -19.211558 0.041364 BFGS: 21 16:36:44 -19.211853 0.045183 BFGS: 22 16:36:44 -19.212440 0.058735 BFGS: 23 16:36:44 -19.213578 0.068260 BFGS: 24 16:36:44 -19.215066 0.058246 BFGS: 25 16:36:44 -19.216011 0.033486 BFGS: 26 16:36:44 -19.216253 0.015579 BFGS: 27 16:36:44 -19.216288 0.013979 BFGS: 28 16:36:44 -19.216304 0.015532 BFGS: 29 16:36:44 -19.216354 0.017842 BFGS: 30 16:36:44 -19.216441 0.018343 BFGS: 31 16:36:44 -19.216569 0.014232 BFGS: 32 16:36:44 -19.216660 0.006667 BFGS: 33 16:36:44 -19.216685 0.003041 BFGS: 34 16:36:44 -19.216688 0.001740 BFGS: 35 16:36:44 -19.216688 0.001679 BFGS: 36 16:36:44 -19.216689 0.001509 BFGS: 37 16:36:44 -19.216691 0.001298 BFGS: 38 16:36:45 -19.216694 0.001177 BFGS: 39 16:36:45 -19.216698 0.001882 BFGS: 40 16:36:45 -19.216700 0.001741 BFGS: 41 16:36:45 -19.216701 0.001299 BFGS: 42 16:36:45 -19.216701 0.001060 BFGS: 43 16:36:45 -19.216701 0.000966 BFGS: 44 16:36:45 -19.216702 0.001098 BFGS: 45 16:36:45 -19.216704 0.001312 BFGS: 46 16:36:45 -19.216709 0.001895 BFGS: 47 16:36:45 -19.216719 0.003765 BFGS: 48 16:36:45 -19.216735 0.005730 BFGS: 49 16:36:45 -19.216752 0.006035 BFGS: 50 16:36:45 -19.216762 0.003643 BFGS: 51 16:36:45 -19.216763 0.003370 BFGS: 52 16:36:45 -19.216764 0.003383 BFGS: 53 16:36:45 -19.216767 0.003308 BFGS: 54 16:36:45 -19.216773 0.003065 BFGS: 55 16:36:45 -19.216783 0.002521 BFGS: 56 16:36:45 -19.216793 0.001799 BFGS: 57 16:36:45 -19.216797 0.000436 BFGS: 58 16:36:45 -19.216797 0.000214 BFGS: 59 16:36:45 -19.216797 0.000216 BFGS: 60 16:36:45 -19.216797 0.000209 BFGS: 61 16:36:45 -19.216797 0.000197 BFGS: 62 16:36:45 -19.216797 0.000171 BFGS: 63 16:36:45 -19.216797 0.000188 BFGS: 64 16:36:45 -19.216797 0.000194 BFGS: 65 16:36:45 -19.216797 0.000118 BFGS: 66 16:36:45 -19.216797 0.000036 BFGS: 67 16:36:45 -19.216797 0.000019 BFGS: 68 16:36:46 -19.216797 0.000018 BFGS: 69 16:36:46 -19.216797 0.000017 BFGS: 70 16:36:46 -19.216797 0.000018 BFGS: 71 16:36:46 -19.216797 0.000022 BFGS: 72 16:36:46 -19.216797 0.000029 BFGS: 73 16:36:46 -19.216797 0.000040 BFGS: 74 16:36:46 -19.216797 0.000061 BFGS: 75 16:36:46 -19.216797 0.000081 BFGS: 76 16:36:46 -19.216797 0.000078 BFGS: 77 16:36:46 -19.216797 0.000043 BFGS: 78 16:36:46 -19.216797 0.000011 BFGS: 79 16:36:46 -19.216797 0.000001 BFGS: 80 16:36:46 -19.216797 0.000000 BFGS: 81 16:36:46 -19.216797 0.000000 BFGS: 82 16:36:46 -19.216797 0.000000 Minimization converged after 82 steps. Maximum force component: 3.877810160653194e-10 eV/Angstrom Maximum stress component: 5.389984811268304e-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 3.74950067e-10] [2.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 1.70105507e-10 1.00000000e+00] [7.50000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 2.20440555e-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 3.71566555e-10]] cellpar = Cell([[9.241376730277125, 0.0, 0.01782196342390302], [0.0, 6.534652303807698, 0.0], [-4.6295993469152465, 0.0, 4.611777383189269]]) forces = [[ 3.87781016e-10 -1.35173392e-10 9.79928825e-11] [-3.87781016e-10 -1.35173392e-10 -9.79928825e-11] [-3.87781016e-10 1.35173392e-10 -9.79928825e-11] [ 3.87781016e-10 1.35173392e-10 9.79928825e-11] [-5.73858999e-11 -1.73802238e-10 1.25608175e-10] [ 5.73858999e-11 -1.73802238e-10 -1.25608175e-10] [ 5.73858999e-11 1.73802238e-10 -1.25608175e-10] [-5.73858999e-11 1.73802238e-10 1.25608175e-10]] stress = [ 5.38998481e-11 1.25659628e-11 4.79021526e-11 0.00000000e+00 -1.79378652e-12 0.00000000e+00] 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.