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 15:00:26 -41.607851 9.961103 BFGS: 1 15:00:26 -43.087764 10.213946 BFGS: 2 15:00:26 -44.606508 10.469609 BFGS: 3 15:00:26 -46.183335 10.737204 BFGS: 4 15:00:26 -47.829182 10.992888 BFGS: 5 15:00:26 -49.547434 11.224841 BFGS: 6 15:00:26 -51.334590 11.424142 BFGS: 7 15:00:26 -53.188006 11.557618 BFGS: 8 15:00:26 -55.092794 11.578287 BFGS: 9 15:00:26 -56.995139 11.528555 BFGS: 10 15:00:26 -58.852172 11.471076 BFGS: 11 15:00:26 -60.632176 11.254155 BFGS: 12 15:00:26 -62.303347 10.873464 BFGS: 13 15:00:26 -63.840271 10.297082 BFGS: 14 15:00:26 -65.213868 9.499278 BFGS: 15 15:00:26 -66.400309 8.502611 BFGS: 16 15:00:26 -67.380417 7.371084 BFGS: 17 15:00:26 -68.149587 6.111068 BFGS: 18 15:00:26 -68.720932 4.775574 BFGS: 19 15:00:26 -69.137901 3.520319 BFGS: 20 15:00:26 -69.472297 3.135740 BFGS: 21 15:00:26 -69.789777 5.188503 BFGS: 22 15:00:26 -70.123329 7.185939 BFGS: 23 15:00:26 -70.468222 9.185899 BFGS: 24 15:00:26 -70.859993 11.206504 BFGS: 25 15:00:26 -71.357322 13.051516 BFGS: 26 15:00:26 -72.007956 14.713998 BFGS: 27 15:00:26 -72.667338 15.350728 BFGS: 28 15:00:26 -73.291270 15.881811 BFGS: 29 15:00:26 -74.404876 16.914674 BFGS: 30 15:00:26 -75.316560 17.352764 BFGS: 31 15:00:26 -76.174267 17.978594 BFGS: 32 15:00:26 -77.350688 17.309326 BFGS: 33 15:00:26 -78.391467 17.016649 BFGS: 34 15:00:26 -79.434477 16.787612 BFGS: 35 15:00:26 -80.490217 16.484279 BFGS: 36 15:00:26 -81.530142 16.165475 BFGS: 37 15:00:26 -82.521090 15.803921 BFGS: 38 15:00:26 -83.421267 15.360850 BFGS: 39 15:00:26 -84.208494 14.771866 BFGS: 40 15:00:26 -84.948482 13.961726 BFGS: 41 15:00:26 -85.676270 13.602625 BFGS: 42 15:00:26 -86.404192 14.127174 BFGS: 43 15:00:26 -87.131441 14.366484 BFGS: 44 15:00:26 -87.856480 14.429267 BFGS: 45 15:00:26 -88.574636 14.400770 BFGS: 46 15:00:26 -89.280624 14.515459 BFGS: 47 15:00:26 -89.977881 15.226742 BFGS: 48 15:00:26 -90.663604 15.835359 BFGS: 49 15:00:26 -91.342464 16.369032 BFGS: 50 15:00:26 -92.015989 16.825023 BFGS: 51 15:00:26 -92.685915 17.200199 BFGS: 52 15:00:26 -93.354020 17.490354 BFGS: 53 15:00:26 -94.021995 17.689717 BFGS: 54 15:00:26 -94.692381 17.834757 BFGS: 55 15:00:26 -95.361904 17.823058 BFGS: 56 15:00:26 -96.035129 17.691162 BFGS: 57 15:00:26 -96.711627 17.420706 BFGS: 58 15:00:26 -97.390645 17.016671 BFGS: 59 15:00:26 -98.067524 16.380938 BFGS: 60 15:00:26 -98.736144 15.526837 BFGS: 61 15:00:27 -99.387921 14.396291 BFGS: 62 15:00:27 -100.007400 12.925357 BFGS: 63 15:00:27 -100.571032 11.032294 BFGS: 64 15:00:27 -101.045615 8.727717 BFGS: 65 15:00:27 -101.366846 9.562057 BFGS: 66 15:00:27 -101.469772 9.826386 BFGS: 67 15:00:27 -101.556049 9.861487 BFGS: 68 15:00:27 -101.580951 9.778226 BFGS: 69 15:00:27 -101.605804 9.568043 BFGS: 70 15:00:27 -101.613591 9.507673 BFGS: 71 15:00:27 -101.657197 9.236502 BFGS: 72 15:00:27 -101.742840 10.041626 BFGS: 73 15:00:27 -101.910459 10.885657 BFGS: 74 15:00:27 -102.121522 11.284746 BFGS: 75 15:00:27 -102.383037 11.195471 BFGS: 76 15:00:27 -102.693419 10.612650 BFGS: 77 15:00:27 -103.047349 9.476853 BFGS: 78 15:00:27 -103.437770 7.445195 BFGS: 79 15:00:27 -103.813980 2.442782 BFGS: 80 15:00:27 -103.875488 0.830584 BFGS: 81 15:00:27 -103.887869 0.172859 BFGS: 82 15:00:27 -103.888314 0.012220 BFGS: 83 15:00:27 -103.888316 0.001237 BFGS: 84 15:00:27 -103.888316 0.000608 BFGS: 85 15:00:27 -103.888316 0.000001 BFGS: 86 15:00:27 -103.888316 0.000000 Minimization converged after 86 steps. Maximum force component: 1.4110120856987097e-09 eV/Angstrom Maximum stress component: 4.3597384119867357e-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([[2.878472271164334, 1.0235876690947622e-15, -2.263512453820501e-15], [-1.4392361355821666, 2.492830110917394, -2.348024620602355e-15], [-3.4074151080269348e-15, -3.844308211339202e-15, 14.101576606362608]]) forces = [[ 3.40948284e-25 3.84663641e-25 -1.41101209e-09] [-3.40948000e-25 -3.84663696e-25 1.41101209e-09] [ 3.40948694e-25 3.84663259e-25 -1.41101209e-09] [-3.40947716e-25 -3.84663969e-25 1.41101209e-09] [ 3.40948347e-25 3.84663532e-25 -1.41101209e-09] [-3.40947969e-25 -3.84663751e-25 1.41101209e-09]] stress = [2.87060768e-10 2.87060768e-10 4.35973841e-10 6.86839969e-25 4.12195470e-25 4.36168782e-26] 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.