element(s): ['Cr', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0909605', '2.7033603', '0.34974468', '0.55090488'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0. 0. 0.84974468] [0.69909512 0. 0.25 ]] spacegroup = 167 cell = [[5.091, 0, 0], [-2.5455, 4.4089353306666, 0], [0, 0, 13.7627]] ========================================= Step Time Energy fmax BFGS: 0 13:40:47 -319.885912 4.8285 BFGS: 1 13:40:47 -320.811446 5.4197 BFGS: 2 13:40:47 -322.266313 4.5564 BFGS: 3 13:40:47 -323.416375 4.3593 BFGS: 4 13:40:47 -324.506907 4.1734 BFGS: 5 13:40:47 -325.602071 4.0193 BFGS: 6 13:40:48 -326.729278 3.8774 BFGS: 7 13:40:48 -327.946813 3.7915 BFGS: 8 13:40:48 -329.308936 3.8033 BFGS: 9 13:40:48 -330.876359 3.8853 BFGS: 10 13:40:48 -332.716958 4.0020 BFGS: 11 13:40:48 -334.879415 4.2877 BFGS: 12 13:40:48 -337.384336 4.6973 BFGS: 13 13:40:48 -340.214482 5.2179 BFGS: 14 13:40:48 -343.321770 5.8264 BFGS: 15 13:40:48 -346.649484 6.5038 BFGS: 16 13:40:48 -350.142808 7.2063 BFGS: 17 13:40:48 -353.786240 7.9471 BFGS: 18 13:40:48 -357.581071 8.6920 BFGS: 19 13:40:48 -361.557956 9.4586 BFGS: 20 13:40:48 -365.769465 10.2544 BFGS: 21 13:40:48 -370.294517 11.0900 BFGS: 22 13:40:48 -375.244949 11.9782 BFGS: 23 13:40:48 -380.776643 12.9320 BFGS: 24 13:40:49 -387.101341 13.9599 BFGS: 25 13:40:49 -394.500857 15.0688 BFGS: 26 13:40:49 -403.289018 16.1866 BFGS: 27 13:40:49 -413.712830 17.2122 BFGS: 28 13:40:49 -425.414092 17.7906 BFGS: 29 13:40:49 -435.639713 17.2726 BFGS: 30 13:40:49 -440.266171 16.3324 BFGS: 31 13:40:49 -442.775345 15.8068 BFGS: 32 13:40:49 -444.866170 15.4896 BFGS: 33 13:40:49 -446.831632 15.2599 BFGS: 34 13:40:49 -448.737253 15.0750 BFGS: 35 13:40:50 -450.607905 14.9243 BFGS: 36 13:40:50 -452.453801 14.7851 BFGS: 37 13:40:50 -454.279808 14.6477 BFGS: 38 13:40:50 -456.086557 14.5216 BFGS: 39 13:40:50 -457.874281 14.3880 BFGS: 40 13:40:50 -459.643426 14.2526 BFGS: 41 13:40:50 -461.394113 14.1246 BFGS: 42 13:40:50 -463.124176 13.9797 BFGS: 43 13:40:50 -464.833291 13.8278 BFGS: 44 13:40:51 -466.520318 13.6675 BFGS: 45 13:40:51 -468.184100 13.4977 BFGS: 46 13:40:51 -469.824556 13.3468 BFGS: 47 13:40:51 -471.439237 13.1687 BFGS: 48 13:40:51 -473.027142 12.9730 BFGS: 49 13:40:51 -474.587344 12.7567 BFGS: 50 13:40:51 -476.118914 12.5270 BFGS: 51 13:40:51 -477.619720 12.2830 BFGS: 52 13:40:52 -479.088029 12.0238 BFGS: 53 13:40:52 -480.523097 11.7698 BFGS: 54 13:40:52 -481.922570 11.4802 BFGS: 55 13:40:52 -483.288066 11.1718 BFGS: 56 13:40:52 -484.613790 10.8455 BFGS: 57 13:40:52 -485.898005 10.5006 BFGS: 58 13:40:52 -487.138750 10.1363 BFGS: 59 13:40:52 -488.334491 9.7660 BFGS: 60 13:40:53 -489.483935 9.3661 BFGS: 61 13:40:53 -490.582901 8.9394 BFGS: 62 13:40:53 -491.629747 8.4902 BFGS: 63 13:40:53 -492.621660 8.0178 BFGS: 64 13:40:53 -493.555908 7.5210 BFGS: 65 13:40:53 -494.429664 6.9991 BFGS: 66 13:40:53 -495.239968 6.4509 BFGS: 67 13:40:54 -495.983704 5.8756 BFGS: 68 13:40:54 -496.658320 5.2923 BFGS: 69 13:40:54 -497.259987 4.6594 BFGS: 70 13:40:54 -497.785509 4.0038 BFGS: 71 13:40:54 -498.230853 3.3088 BFGS: 72 13:40:54 -498.592078 2.5821 BFGS: 73 13:40:54 -498.864507 1.8185 BFGS: 74 13:40:55 -499.042945 1.0175 BFGS: 75 13:40:55 -499.121791 0.2176 BFGS: 76 13:40:55 -499.125383 0.1039 BFGS: 77 13:40:55 -499.125634 0.0874 BFGS: 78 13:40:55 -499.126193 0.0516 BFGS: 79 13:40:56 -499.126219 0.0402 BFGS: 80 13:40:56 -499.126249 0.0015 BFGS: 81 13:40:56 -499.126249 0.0001 BFGS: 82 13:40:56 -499.126249 0.0000 BFGS: 83 13:40:56 -499.126249 0.0000 BFGS: 84 13:40:57 -499.126249 0.0000 Minimization converged after 84 steps. Maximum force component: 5.539846196980891e-10 eV/Angstrom Maximum stress component: 3.2982412401440615e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.56721990e-18 1.51344398e-17 8.96822331e-01] [1.76139847e-17 3.52279693e-17 6.03177669e-01] [6.66666667e-01 3.33333333e-01 2.30155665e-01] [6.66666667e-01 3.33333333e-01 9.36511002e-01] [3.33333333e-01 6.66666667e-01 5.63488998e-01] [3.33333333e-01 6.66666667e-01 2.69844335e-01] [4.27951892e-17 8.55903785e-17 1.03177669e-01] [8.31108336e-17 1.66221667e-16 3.96822331e-01] [6.66666667e-01 3.33333333e-01 4.36511002e-01] [6.66666667e-01 3.33333333e-01 7.30155665e-01] [3.33333333e-01 6.66666667e-01 7.69844335e-01] [3.33333333e-01 6.66666667e-01 6.34889979e-02] [8.30956700e-01 7.55436137e-17 2.50000000e-01] [1.00000000e+00 8.30956700e-01 2.50000000e-01] [1.69043300e-01 1.69043300e-01 2.50000000e-01] [4.97623366e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.64290033e-01 5.83333333e-01] [8.35709967e-01 5.02376634e-01 5.83333333e-01] [1.64290033e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.97623366e-01 9.16666667e-01] [5.02376634e-01 8.35709967e-01 9.16666667e-01] [1.69043300e-01 2.51812046e-17 7.50000000e-01] [1.24653528e-16 1.69043300e-01 7.50000000e-01] [8.30956700e-01 8.30956700e-01 7.50000000e-01] [8.35709967e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.02376634e-01 8.33333333e-02] [4.97623366e-01 1.64290033e-01 8.33333333e-02] [5.02376634e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.35709967e-01 4.16666667e-01] [1.64290033e-01 4.97623366e-01 4.16666667e-01]] cellpar = Cell([[4.453235454290946, 1.592659140895118e-17, -1.0298594713583057e-15], [-2.226617727145473, 3.856615032449495, -2.14939078325524e-15], [-2.8455712891944334e-15, -8.120867353277366e-15, 12.591676669552742]]) forces = [[ 3.44574027e-26 9.83473303e-26 -1.52495021e-10] [-3.44605254e-26 -9.83554432e-26 1.52495021e-10] [ 3.44559390e-26 9.83480064e-26 -1.52495021e-10] [-3.44541825e-26 -9.83581475e-26 1.52495021e-10] [ 3.44558414e-26 9.83473303e-26 -1.52495021e-10] [-3.44550607e-26 -9.83581475e-26 1.52495021e-10] [-3.44433508e-26 -9.83608518e-26 1.52495021e-10] [ 3.44558414e-26 9.83554432e-26 -1.52495021e-10] [-3.44441314e-26 -9.83608518e-26 1.52495021e-10] [ 3.44542801e-26 9.83554432e-26 -1.52495021e-10] [-3.44449121e-26 -9.83622039e-26 1.52495021e-10] [ 3.44542801e-26 9.83567953e-26 -1.52495021e-10] [ 5.53984620e-10 1.97586699e-27 -1.28141499e-25] [-2.76992310e-10 4.79764754e-10 -2.67398485e-25] [-2.76992310e-10 -4.79764754e-10 3.95509081e-25] [ 5.53984620e-10 1.98668418e-27 -1.28108940e-25] [-2.76992310e-10 4.79764754e-10 -2.67380826e-25] [-2.76992310e-10 -4.79764754e-10 3.95526740e-25] [ 5.53984620e-10 1.97451485e-27 -1.28128255e-25] [-2.76992310e-10 4.79764754e-10 -2.67420559e-25] [-2.76992310e-10 -4.79764754e-10 3.95509081e-25] [-5.53984620e-10 -1.98127559e-27 1.28141499e-25] [ 2.76992310e-10 -4.79764754e-10 2.67385241e-25] [ 2.76992310e-10 4.79764754e-10 -3.95495837e-25] [-5.53984620e-10 -1.97586699e-27 1.28110596e-25] [ 2.76992310e-10 -4.79764754e-10 2.67407866e-25] [ 2.76992310e-10 4.79764754e-10 -3.95499148e-25] [-5.53984620e-10 -1.97992344e-27 1.28141292e-25] [ 2.76992310e-10 -4.79764754e-10 2.67365099e-25] [ 2.76992310e-10 4.79764754e-10 -3.95479834e-25]] stress = [ 3.16008412e-11 3.16008412e-11 3.29824124e-11 6.11260929e-26 -1.63383467e-26 1.17641163e-26] energy per atom = -16.637541643316435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0