element(s): ['Bi'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9905', '0.89314069', '0.92120735', '151.3522', '0.89259103', '0.14056771'] model name: MEAM_LAMMPS_ZhouDickelBaskes_2021_Bi__MO_221877348962_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0.24797668 0. 0.35538565]] spacegroup = 12 cell = [[7.5314, 0, 0], [0, 6.2435, 0], [-1.7644652244415, 0, 2.865642434383]] ========================================= Step Time Energy fmax BFGS: 0 16:21:05 -9.362685 0.3714 BFGS: 1 16:21:05 -9.367816 0.3267 BFGS: 2 16:21:05 -9.386601 0.0408 BFGS: 3 16:21:05 -9.386834 0.0403 BFGS: 4 16:21:05 -9.387113 0.0418 BFGS: 5 16:21:05 -9.387841 0.0594 BFGS: 6 16:21:05 -9.389078 0.0865 BFGS: 7 16:21:05 -9.390335 0.0944 BFGS: 8 16:21:05 -9.390974 0.0710 BFGS: 9 16:21:05 -9.391350 0.0799 BFGS: 10 16:21:05 -9.391588 0.0898 BFGS: 11 16:21:05 -9.392406 0.1124 BFGS: 12 16:21:05 -9.394507 0.1522 BFGS: 13 16:21:05 -9.398723 0.2048 BFGS: 14 16:21:05 -9.402766 0.2269 BFGS: 15 16:21:05 -9.409892 0.1860 BFGS: 16 16:21:05 -9.414363 0.0844 BFGS: 17 16:21:05 -9.414805 0.1000 BFGS: 18 16:21:05 -9.415807 0.1057 BFGS: 19 16:21:05 -9.421486 0.1393 BFGS: 20 16:21:05 -9.427169 0.1381 BFGS: 21 16:21:05 -9.433335 0.0971 BFGS: 22 16:21:05 -9.435075 0.0317 BFGS: 23 16:21:05 -9.435137 0.0297 BFGS: 24 16:21:05 -9.435298 0.0254 BFGS: 25 16:21:05 -9.435377 0.0284 BFGS: 26 16:21:05 -9.435720 0.0453 BFGS: 27 16:21:05 -9.436528 0.0726 BFGS: 28 16:21:05 -9.439145 0.1386 BFGS: 29 16:21:05 -9.442931 0.2098 BFGS: 30 16:21:05 -9.445010 0.2646 BFGS: 31 16:21:05 -9.447781 0.2347 BFGS: 32 16:21:05 -9.451634 0.1294 BFGS: 33 16:21:05 -9.459179 0.0694 BFGS: 34 16:21:05 -9.465375 0.0574 BFGS: 35 16:21:05 -9.469036 0.0429 BFGS: 36 16:21:05 -9.469859 0.0370 BFGS: 37 16:21:05 -9.469947 0.0371 BFGS: 38 16:21:05 -9.470066 0.0392 BFGS: 39 16:21:05 -9.470283 0.0405 BFGS: 40 16:21:05 -9.470860 0.0407 BFGS: 41 16:21:05 -9.472017 0.0358 BFGS: 42 16:21:05 -9.473942 0.0374 BFGS: 43 16:21:05 -9.475680 0.0300 BFGS: 44 16:21:05 -9.477054 0.0279 BFGS: 45 16:21:05 -9.478366 0.0334 BFGS: 46 16:21:05 -9.480049 0.0389 BFGS: 47 16:21:05 -9.482414 0.0457 BFGS: 48 16:21:05 -9.488061 0.1709 BFGS: 49 16:21:05 -9.502611 0.2191 BFGS: 50 16:21:05 -9.497233 0.2208 BFGS: 51 16:21:05 -9.510369 0.1375 BFGS: 52 16:21:05 -9.516242 0.0961 BFGS: 53 16:21:05 -9.520980 0.0601 BFGS: 54 16:21:05 -9.524640 0.0899 BFGS: 55 16:21:05 -9.527558 0.1175 BFGS: 56 16:21:05 -9.530260 0.1643 BFGS: 57 16:21:05 -9.533363 0.1963 BFGS: 58 16:21:05 -9.538328 0.2603 BFGS: 59 16:21:05 -9.545278 0.2867 BFGS: 60 16:21:05 -9.554461 0.3195 BFGS: 61 16:21:05 -9.564925 0.3211 BFGS: 62 16:21:05 -9.576949 0.3323 BFGS: 63 16:21:05 -9.590090 0.3290 BFGS: 64 16:21:05 -9.600803 0.1471 BFGS: 65 16:21:05 -9.602082 0.1257 BFGS: 66 16:21:05 -9.605649 0.0660 BFGS: 67 16:21:05 -9.608207 0.0789 BFGS: 68 16:21:05 -9.610513 0.1044 BFGS: 69 16:21:05 -9.605408 0.3582 BFGS: 70 16:21:05 -9.613712 0.1090 BFGS: 71 16:21:05 -9.616155 0.1044 BFGS: 72 16:21:05 -9.620697 0.0852 BFGS: 73 16:21:05 -9.621438 0.1793 BFGS: 74 16:21:05 -9.621754 0.0859 BFGS: 75 16:21:05 -9.622027 0.0840 BFGS: 76 16:21:05 -9.610639 0.2048 BFGS: 77 16:21:05 -9.619138 0.4056 BFGS: 78 16:21:05 -9.611245 0.2431 BFGS: 79 16:21:05 -9.614529 0.2343 BFGS: 80 16:21:05 -9.622092 0.0592 BFGS: 81 16:21:05 -9.622001 0.3903 BFGS: 82 16:21:05 -9.623582 0.0560 BFGS: 83 16:21:05 -9.624082 0.0514 BFGS: 84 16:21:05 -9.617331 0.3440 BFGS: 85 16:21:05 -9.624381 0.2306 BFGS: 86 16:21:05 -9.623677 0.0608 BFGS: 87 16:21:05 -9.624666 0.0481 BFGS: 88 16:21:05 -9.621332 0.3588 BFGS: 89 16:21:05 -9.625322 0.0338 BFGS: 90 16:21:05 -9.625413 0.0704 BFGS: 91 16:21:05 -9.625530 0.0447 BFGS: 92 16:21:05 -9.625585 0.0214 BFGS: 93 16:21:05 -9.625601 0.0208 BFGS: 94 16:21:05 -9.625625 0.0174 BFGS: 95 16:21:05 -9.625627 0.0168 BFGS: 96 16:21:05 -9.625628 0.0162 BFGS: 97 16:21:05 -9.625630 0.0167 BFGS: 98 16:21:05 -9.625638 0.0270 BFGS: 99 16:21:05 -9.625656 0.0411 BFGS: 100 16:21:05 -9.625702 0.0628 BFGS: 101 16:21:05 -9.625809 0.0893 BFGS: 102 16:21:05 -9.625894 0.1062 BFGS: 103 16:21:05 -9.625076 0.1475 BFGS: 104 16:21:05 -9.625994 0.0241 BFGS: 105 16:21:05 -9.626081 0.0288 BFGS: 106 16:21:05 -9.625402 0.1296 BFGS: 107 16:21:05 -9.626121 0.0175 BFGS: 108 16:21:05 -9.626150 0.0134 BFGS: 109 16:21:05 -9.625864 0.0876 BFGS: 110 16:21:05 -9.626160 0.0052 BFGS: 111 16:21:05 -9.626162 0.0030 BFGS: 112 16:21:05 -9.626165 0.0027 BFGS: 113 16:21:05 -9.626166 0.0050 BFGS: 114 16:21:05 -9.626167 0.0049 BFGS: 115 16:21:05 -9.626169 0.0029 BFGS: 116 16:21:05 -9.626170 0.0015 BFGS: 117 16:21:05 -9.626171 0.0007 BFGS: 118 16:21:05 -9.626171 0.0002 BFGS: 119 16:21:05 -9.626171 0.0003 BFGS: 120 16:21:05 -9.626171 0.0004 BFGS: 121 16:21:06 -9.626171 0.0002 BFGS: 122 16:21:06 -9.626171 0.0001 BFGS: 123 16:21:06 -9.626171 0.0000 BFGS: 124 16:21:06 -9.626171 0.0000 BFGS: 125 16:21:06 -9.626171 0.0000 BFGS: 126 16:21:06 -9.626171 0.0000 BFGS: 127 16:21:06 -9.626171 0.0000 Minimization converged after 127 steps. Maximum force component: 1.1930499942461835e-09 eV/Angstrom Maximum stress component: 1.9367428531075694e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.27319136 0. 0.28019516] [0.72680864 0. 0.71980484] [0.77319136 0.5 0.28019516] [0.22680864 0.5 0.71980484]] cellpar = Cell([[7.979801219333779, 1.042626956170248e-15, -0.9817580792448722], [4.729777861302753e-16, 4.585793834873441, 2.128795998822192e-15], [-2.058518653349869, -1.8710894928015073e-17, 4.10189878978743]]) forces = [[-1.19304999e-09 -2.10805354e-25 -6.97881179e-10] [ 1.19304999e-09 2.10805241e-25 6.97881179e-10] [-1.19304999e-09 -2.10805128e-25 -6.97881179e-10] [ 1.19304999e-09 2.10805128e-25 6.97881179e-10]] stress = [-3.70253157e-12 -1.93674285e-10 -1.34354022e-11 -4.71925162e-26 -7.32367349e-12 1.08998780e-26] energy per atom = -2.406542716844812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0