element(s): ['Bi'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5725961', '2.6243649', '0.23493123'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Bi'] representative atom coordinates = [[0. 0. 0.73493123]] spacegroup = 166 cell = [[4.5726, 0, 0], [-2.2863, 3.9599877613447, 0], [0, 0, 12.0002]] ========================================= Step Time Energy fmax BFGS: 0 15:53:57 -41.607851 9.9611 BFGS: 1 15:53:57 -43.087764 10.2139 BFGS: 2 15:53:57 -44.606508 10.4696 BFGS: 3 15:53:57 -46.183335 10.7372 BFGS: 4 15:53:57 -47.829182 10.9929 BFGS: 5 15:53:57 -49.547434 11.2248 BFGS: 6 15:53:57 -51.334590 11.4241 BFGS: 7 15:53:57 -53.188006 11.5576 BFGS: 8 15:53:57 -55.092794 11.5783 BFGS: 9 15:53:57 -56.995139 11.5286 BFGS: 10 15:53:57 -58.852172 11.4711 BFGS: 11 15:53:57 -60.632176 11.2542 BFGS: 12 15:53:57 -62.303347 10.8735 BFGS: 13 15:53:57 -63.840271 10.2971 BFGS: 14 15:53:57 -65.213868 9.4993 BFGS: 15 15:53:58 -66.400309 8.5026 BFGS: 16 15:53:58 -67.380417 7.3711 BFGS: 17 15:53:58 -68.149587 6.1111 BFGS: 18 15:53:58 -68.720932 4.7756 BFGS: 19 15:53:58 -69.137901 3.5203 BFGS: 20 15:53:58 -69.472297 3.1357 BFGS: 21 15:53:58 -69.789777 5.1885 BFGS: 22 15:53:58 -70.123329 7.1859 BFGS: 23 15:53:58 -70.468222 9.1859 BFGS: 24 15:53:58 -70.859993 11.2065 BFGS: 25 15:53:58 -71.357322 13.0515 BFGS: 26 15:53:58 -72.007956 14.7140 BFGS: 27 15:53:58 -72.667338 15.3507 BFGS: 28 15:53:58 -73.291270 15.8818 BFGS: 29 15:53:58 -74.404876 16.9147 BFGS: 30 15:53:58 -75.316560 17.3528 BFGS: 31 15:53:58 -76.174267 17.9786 BFGS: 32 15:53:58 -77.350688 17.3093 BFGS: 33 15:53:58 -78.391467 17.0166 BFGS: 34 15:53:58 -79.434477 16.7876 BFGS: 35 15:53:58 -80.490217 16.4843 BFGS: 36 15:53:58 -81.530142 16.1655 BFGS: 37 15:53:58 -82.521090 15.8039 BFGS: 38 15:53:58 -83.421267 15.3609 BFGS: 39 15:53:58 -84.208494 14.7719 BFGS: 40 15:53:58 -84.948482 13.9617 BFGS: 41 15:53:58 -85.676270 13.6026 BFGS: 42 15:53:58 -86.404192 14.1272 BFGS: 43 15:53:58 -87.131442 14.3665 BFGS: 44 15:53:58 -87.856480 14.4293 BFGS: 45 15:53:58 -88.574636 14.4008 BFGS: 46 15:53:58 -89.280624 14.5155 BFGS: 47 15:53:58 -89.977881 15.2267 BFGS: 48 15:53:58 -90.663604 15.8354 BFGS: 49 15:53:58 -91.342464 16.3690 BFGS: 50 15:53:58 -92.015988 16.8250 BFGS: 51 15:53:58 -92.685915 17.2002 BFGS: 52 15:53:58 -93.354020 17.4904 BFGS: 53 15:53:58 -94.021995 17.6897 BFGS: 54 15:53:58 -94.692381 17.8348 BFGS: 55 15:53:58 -95.361904 17.8231 BFGS: 56 15:53:58 -96.035129 17.6912 BFGS: 57 15:53:58 -96.711626 17.4207 BFGS: 58 15:53:58 -97.390645 17.0167 BFGS: 59 15:53:58 -98.067524 16.3809 BFGS: 60 15:53:58 -98.736143 15.5268 BFGS: 61 15:53:58 -99.387921 14.3963 BFGS: 62 15:53:58 -100.007399 12.9254 BFGS: 63 15:53:58 -100.571032 11.0323 BFGS: 64 15:53:58 -101.045615 8.7277 BFGS: 65 15:53:58 -101.366845 9.5621 BFGS: 66 15:53:58 -101.469771 9.8264 BFGS: 67 15:53:58 -101.556048 9.8615 BFGS: 68 15:53:58 -101.580951 9.7782 BFGS: 69 15:53:58 -101.605803 9.5680 BFGS: 70 15:53:58 -101.613591 9.5077 BFGS: 71 15:53:58 -101.657196 9.2365 BFGS: 72 15:53:58 -101.742837 10.0416 BFGS: 73 15:53:58 -101.910455 10.8857 BFGS: 74 15:53:58 -102.121518 11.2848 BFGS: 75 15:53:58 -102.383031 11.1955 BFGS: 76 15:53:58 -102.693413 10.6127 BFGS: 77 15:53:58 -103.047342 9.4769 BFGS: 78 15:53:58 -103.437763 7.4453 BFGS: 79 15:53:58 -103.813976 2.4429 BFGS: 80 15:53:58 -103.875488 0.8306 BFGS: 81 15:53:59 -103.887869 0.1729 BFGS: 82 15:53:59 -103.888314 0.0122 BFGS: 83 15:53:59 -103.888316 0.0012 BFGS: 84 15:53:59 -103.888316 0.0006 BFGS: 85 15:53:59 -103.888316 0.0000 BFGS: 86 15:53:59 -103.888316 0.0000 Minimization converged after 86 steps. Maximum force component: 1.4065575118710888e-09 eV/Angstrom Maximum stress component: 4.3482390000866793e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi'] basis = [[0.00000000e+00 0.00000000e+00 7.50000000e-01] [1.31730741e-17 2.63461482e-17 2.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 6.66666667e-01 9.16666667e-01]] cellpar = Cell([[2.8784722711642385, 7.468388989775084e-16, -2.3711923750593935e-15], [-1.439236135582119, 2.4928301109173137, -2.2403447114542954e-15], [-3.88073349589944e-15, -3.571037688203805e-15, 14.10157660636188]]) forces = [[ 3.87082405e-25 3.56192625e-25 -1.40655751e-09] [-3.87081805e-25 -3.56192243e-25 1.40655751e-09] [ 3.87081963e-25 3.56192734e-25 -1.40655751e-09] [-3.87082026e-25 -3.56192188e-25 1.40655751e-09] [ 3.87082215e-25 3.56192734e-25 -1.40655751e-09] [-3.87081711e-25 -3.56192297e-25 1.40655751e-09]] stress = [ 2.86163750e-10 2.86163750e-10 4.34823900e-10 6.70053427e-25 4.36945718e-25 -2.18134197e-25] energy per atom = -17.314719313570183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cF4_225_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.