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 15:29:07 -9.362685 0.371360 BFGS: 1 15:29:07 -9.367816 0.326694 BFGS: 2 15:29:07 -9.386601 0.040798 BFGS: 3 15:29:07 -9.386834 0.040340 BFGS: 4 15:29:07 -9.387113 0.041780 BFGS: 5 15:29:07 -9.387841 0.059368 BFGS: 6 15:29:07 -9.389078 0.086500 BFGS: 7 15:29:07 -9.390335 0.094389 BFGS: 8 15:29:07 -9.390974 0.070959 BFGS: 9 15:29:07 -9.391350 0.079948 BFGS: 10 15:29:07 -9.391588 0.089771 BFGS: 11 15:29:07 -9.392406 0.112395 BFGS: 12 15:29:07 -9.394507 0.152156 BFGS: 13 15:29:07 -9.398723 0.204843 BFGS: 14 15:29:07 -9.402766 0.226929 BFGS: 15 15:29:07 -9.409892 0.186004 BFGS: 16 15:29:07 -9.414363 0.084403 BFGS: 17 15:29:07 -9.414805 0.100046 BFGS: 18 15:29:07 -9.415807 0.105735 BFGS: 19 15:29:07 -9.421486 0.139332 BFGS: 20 15:29:07 -9.427169 0.138143 BFGS: 21 15:29:07 -9.433335 0.097145 BFGS: 22 15:29:07 -9.435075 0.031670 BFGS: 23 15:29:07 -9.435137 0.029711 BFGS: 24 15:29:07 -9.435298 0.025357 BFGS: 25 15:29:07 -9.435377 0.028382 BFGS: 26 15:29:07 -9.435720 0.045274 BFGS: 27 15:29:07 -9.436528 0.072582 BFGS: 28 15:29:07 -9.439145 0.138600 BFGS: 29 15:29:07 -9.442931 0.209835 BFGS: 30 15:29:07 -9.445010 0.264566 BFGS: 31 15:29:07 -9.447781 0.234663 BFGS: 32 15:29:07 -9.451634 0.129393 BFGS: 33 15:29:07 -9.459179 0.069414 BFGS: 34 15:29:07 -9.465375 0.057429 BFGS: 35 15:29:07 -9.469036 0.042922 BFGS: 36 15:29:07 -9.469859 0.036963 BFGS: 37 15:29:07 -9.469947 0.037056 BFGS: 38 15:29:07 -9.470066 0.039157 BFGS: 39 15:29:07 -9.470283 0.040546 BFGS: 40 15:29:07 -9.470860 0.040670 BFGS: 41 15:29:07 -9.472017 0.035830 BFGS: 42 15:29:07 -9.473942 0.037408 BFGS: 43 15:29:07 -9.475680 0.029961 BFGS: 44 15:29:07 -9.477054 0.027926 BFGS: 45 15:29:07 -9.478366 0.033446 BFGS: 46 15:29:07 -9.480049 0.038886 BFGS: 47 15:29:07 -9.482414 0.045717 BFGS: 48 15:29:07 -9.488061 0.170902 BFGS: 49 15:29:07 -9.502611 0.219082 BFGS: 50 15:29:07 -9.497233 0.220841 BFGS: 51 15:29:07 -9.510369 0.137528 BFGS: 52 15:29:07 -9.516242 0.096144 BFGS: 53 15:29:07 -9.520980 0.060053 BFGS: 54 15:29:07 -9.524640 0.089920 BFGS: 55 15:29:07 -9.527558 0.117467 BFGS: 56 15:29:07 -9.530260 0.164290 BFGS: 57 15:29:07 -9.533363 0.196267 BFGS: 58 15:29:07 -9.538328 0.260325 BFGS: 59 15:29:07 -9.545278 0.286722 BFGS: 60 15:29:08 -9.554461 0.319461 BFGS: 61 15:29:08 -9.564925 0.321050 BFGS: 62 15:29:08 -9.576949 0.332263 BFGS: 63 15:29:08 -9.590090 0.328991 BFGS: 64 15:29:08 -9.600803 0.147125 BFGS: 65 15:29:08 -9.602082 0.125669 BFGS: 66 15:29:08 -9.605649 0.066031 BFGS: 67 15:29:08 -9.608207 0.078869 BFGS: 68 15:29:08 -9.610513 0.104371 BFGS: 69 15:29:08 -9.605408 0.358213 BFGS: 70 15:29:08 -9.613712 0.109001 BFGS: 71 15:29:08 -9.616155 0.104363 BFGS: 72 15:29:08 -9.620697 0.085229 BFGS: 73 15:29:08 -9.621438 0.179349 BFGS: 74 15:29:08 -9.621754 0.085907 BFGS: 75 15:29:08 -9.622027 0.083951 BFGS: 76 15:29:08 -9.610639 0.204765 BFGS: 77 15:29:08 -9.619138 0.405615 BFGS: 78 15:29:08 -9.611245 0.243132 BFGS: 79 15:29:08 -9.614529 0.234306 BFGS: 80 15:29:08 -9.622092 0.059207 BFGS: 81 15:29:08 -9.622001 0.390343 BFGS: 82 15:29:08 -9.623582 0.056040 BFGS: 83 15:29:08 -9.624082 0.051371 BFGS: 84 15:29:08 -9.617331 0.343978 BFGS: 85 15:29:08 -9.624381 0.230569 BFGS: 86 15:29:08 -9.623677 0.060804 BFGS: 87 15:29:08 -9.624666 0.048112 BFGS: 88 15:29:08 -9.621332 0.358811 BFGS: 89 15:29:08 -9.625322 0.033756 BFGS: 90 15:29:08 -9.625413 0.070443 BFGS: 91 15:29:08 -9.625530 0.044721 BFGS: 92 15:29:08 -9.625585 0.021363 BFGS: 93 15:29:08 -9.625601 0.020776 BFGS: 94 15:29:08 -9.625625 0.017425 BFGS: 95 15:29:08 -9.625627 0.016810 BFGS: 96 15:29:08 -9.625628 0.016208 BFGS: 97 15:29:08 -9.625630 0.016703 BFGS: 98 15:29:08 -9.625638 0.026965 BFGS: 99 15:29:08 -9.625656 0.041141 BFGS: 100 15:29:08 -9.625702 0.062811 BFGS: 101 15:29:08 -9.625809 0.089341 BFGS: 102 15:29:08 -9.625894 0.106174 BFGS: 103 15:29:08 -9.625076 0.147522 BFGS: 104 15:29:08 -9.625994 0.024090 BFGS: 105 15:29:08 -9.626081 0.028803 BFGS: 106 15:29:08 -9.625402 0.129565 BFGS: 107 15:29:08 -9.626121 0.017518 BFGS: 108 15:29:08 -9.626150 0.013375 BFGS: 109 15:29:08 -9.625864 0.087572 BFGS: 110 15:29:08 -9.626160 0.005249 BFGS: 111 15:29:08 -9.626162 0.002990 BFGS: 112 15:29:08 -9.626165 0.002676 BFGS: 113 15:29:08 -9.626166 0.004984 BFGS: 114 15:29:08 -9.626167 0.004859 BFGS: 115 15:29:08 -9.626169 0.002900 BFGS: 116 15:29:08 -9.626170 0.001465 BFGS: 117 15:29:08 -9.626171 0.000727 BFGS: 118 15:29:08 -9.626171 0.000248 BFGS: 119 15:29:08 -9.626171 0.000332 BFGS: 120 15:29:08 -9.626171 0.000387 BFGS: 121 15:29:08 -9.626171 0.000243 BFGS: 122 15:29:08 -9.626171 0.000069 BFGS: 123 15:29:08 -9.626171 0.000007 BFGS: 124 15:29:08 -9.626171 0.000001 BFGS: 125 15:29:08 -9.626171 0.000000 BFGS: 126 15:29:08 -9.626171 0.000000 BFGS: 127 15:29:08 -9.626171 0.000000 Minimization converged after 127 steps. Maximum force component: 1.1932371518814933e-09 eV/Angstrom Maximum stress component: 1.9369921257938077e-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([[7.979801208157765, 9.43037065890052e-16, -0.9817581700947362], [4.3302620858434754e-16, 4.585793834873431, 2.136467765899175e-15], [-2.0585186066501904, -2.360745233234985e-20, 4.101898813223036]]) forces = [[-1.19323715e-09 -1.94412640e-25 -6.98066251e-10] [ 1.19323715e-09 1.94412640e-25 6.98066251e-10] [-1.19323715e-09 -1.94412866e-25 -6.98066251e-10] [ 1.19323715e-09 1.94413771e-25 6.98066251e-10]] stress = [-3.70413224e-12 -1.93699213e-10 -1.34459448e-11 1.74252485e-26 -7.32277558e-12 1.14374071e-26] energy per atom = -2.4065427168448115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0