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 11:15:08 -319.885912 4.8285 BFGS: 1 11:15:08 -320.811446 5.4197 BFGS: 2 11:15:09 -322.266313 4.5564 BFGS: 3 11:15:09 -323.416375 4.3593 BFGS: 4 11:15:09 -324.506907 4.1734 BFGS: 5 11:15:09 -325.602071 4.0193 BFGS: 6 11:15:10 -326.729278 3.8774 BFGS: 7 11:15:10 -327.946813 3.7915 BFGS: 8 11:15:10 -329.308936 3.8033 BFGS: 9 11:15:11 -330.876359 3.8853 BFGS: 10 11:15:11 -332.716958 4.0020 BFGS: 11 11:15:11 -334.879415 4.2877 BFGS: 12 11:15:11 -337.384336 4.6973 BFGS: 13 11:15:11 -340.214482 5.2179 BFGS: 14 11:15:11 -343.321770 5.8264 BFGS: 15 11:15:11 -346.649484 6.5038 BFGS: 16 11:15:11 -350.142808 7.2063 BFGS: 17 11:15:11 -353.786240 7.9471 BFGS: 18 11:15:11 -357.581071 8.6920 BFGS: 19 11:15:11 -361.557956 9.4586 BFGS: 20 11:15:11 -365.769465 10.2544 BFGS: 21 11:15:11 -370.294517 11.0900 BFGS: 22 11:15:11 -375.244949 11.9782 BFGS: 23 11:15:11 -380.776643 12.9320 BFGS: 24 11:15:11 -387.101341 13.9599 BFGS: 25 11:15:11 -394.500857 15.0688 BFGS: 26 11:15:12 -403.289018 16.1866 BFGS: 27 11:15:12 -413.712830 17.2122 BFGS: 28 11:15:12 -425.414092 17.7906 BFGS: 29 11:15:12 -435.639713 17.2726 BFGS: 30 11:15:12 -440.266171 16.3324 BFGS: 31 11:15:12 -442.775345 15.8068 BFGS: 32 11:15:12 -444.866170 15.4896 BFGS: 33 11:15:12 -446.831632 15.2599 BFGS: 34 11:15:12 -448.737253 15.0750 BFGS: 35 11:15:12 -450.607905 14.9243 BFGS: 36 11:15:12 -452.453801 14.7851 BFGS: 37 11:15:12 -454.279808 14.6477 BFGS: 38 11:15:12 -456.086557 14.5216 BFGS: 39 11:15:12 -457.874281 14.3880 BFGS: 40 11:15:13 -459.643426 14.2526 BFGS: 41 11:15:13 -461.394113 14.1246 BFGS: 42 11:15:13 -463.124176 13.9797 BFGS: 43 11:15:14 -464.833291 13.8278 BFGS: 44 11:15:14 -466.520318 13.6675 BFGS: 45 11:15:14 -468.184100 13.4977 BFGS: 46 11:15:14 -469.824556 13.3468 BFGS: 47 11:15:15 -471.439237 13.1687 BFGS: 48 11:15:15 -473.027142 12.9730 BFGS: 49 11:15:15 -474.587344 12.7567 BFGS: 50 11:15:16 -476.118914 12.5270 BFGS: 51 11:15:16 -477.619720 12.2830 BFGS: 52 11:15:16 -479.088029 12.0238 BFGS: 53 11:15:16 -480.523097 11.7698 BFGS: 54 11:15:17 -481.922570 11.4802 BFGS: 55 11:15:17 -483.288066 11.1718 BFGS: 56 11:15:18 -484.613790 10.8455 BFGS: 57 11:15:18 -485.898005 10.5006 BFGS: 58 11:15:18 -487.138750 10.1363 BFGS: 59 11:15:19 -488.334491 9.7660 BFGS: 60 11:15:19 -489.483935 9.3661 BFGS: 61 11:15:19 -490.582901 8.9394 BFGS: 62 11:15:20 -491.629747 8.4902 BFGS: 63 11:15:20 -492.621660 8.0178 BFGS: 64 11:15:20 -493.555908 7.5210 BFGS: 65 11:15:20 -494.429664 6.9991 BFGS: 66 11:15:21 -495.239968 6.4509 BFGS: 67 11:15:21 -495.983704 5.8756 BFGS: 68 11:15:21 -496.658320 5.2923 BFGS: 69 11:15:22 -497.259987 4.6594 BFGS: 70 11:15:22 -497.785509 4.0038 BFGS: 71 11:15:22 -498.230853 3.3088 BFGS: 72 11:15:23 -498.592078 2.5821 BFGS: 73 11:15:23 -498.864507 1.8185 BFGS: 74 11:15:23 -499.042945 1.0175 BFGS: 75 11:15:24 -499.121791 0.2176 BFGS: 76 11:15:24 -499.125383 0.1039 BFGS: 77 11:15:24 -499.125634 0.0874 BFGS: 78 11:15:25 -499.126193 0.0516 BFGS: 79 11:15:25 -499.126219 0.0402 BFGS: 80 11:15:25 -499.126249 0.0015 BFGS: 81 11:15:26 -499.126249 0.0001 BFGS: 82 11:15:26 -499.126249 0.0000 BFGS: 83 11:15:26 -499.126249 0.0000 BFGS: 84 11:15:27 -499.126249 0.0000 Minimization converged after 84 steps. Maximum force component: 5.538685115853422e-10 eV/Angstrom Maximum stress component: 3.295554688496053e-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] [6.23267642e-17 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([[4.453235454290956, 5.0131233152908864e-17, -1.0298594713582578e-15], [-2.226617727145478, 3.856615032449486, -2.1493907832551263e-15], [-2.8455712891942626e-15, -8.120867353276882e-15, 12.591676669552736]]) forces = [[ 3.43944305e-26 9.81742579e-26 -1.52217232e-10] [-3.43961870e-26 -9.81654689e-26 1.52217232e-10] [ 3.43977483e-26 9.81654689e-26 -1.52217232e-10] [-3.43961870e-26 -9.81681732e-26 1.52217232e-10] [ 3.43957966e-26 9.81688493e-26 -1.52217232e-10] [-3.43899417e-26 -9.81762861e-26 1.52217232e-10] [-3.44055549e-26 -9.81708775e-26 1.52217232e-10] [ 3.44008710e-26 9.81681732e-26 -1.52217232e-10] [-3.44020419e-26 -9.81715536e-26 1.52217232e-10] [ 3.43961870e-26 9.81762861e-26 -1.52217232e-10] [-3.43946256e-26 -9.81708775e-26 1.52217232e-10] [ 3.43922837e-26 9.81735818e-26 -1.52217232e-10] [ 5.53868512e-10 6.24045091e-27 -1.28088159e-25] [-2.76934256e-10 4.79664201e-10 -2.67364518e-25] [-2.76934256e-10 -4.79664201e-10 3.95430604e-25] [ 5.53868512e-10 6.23504231e-27 -1.28053945e-25] [-2.76934256e-10 4.79664201e-10 -2.67342445e-25] [-2.76934256e-10 -4.79664201e-10 3.95366315e-25] [ 5.53868512e-10 6.22963372e-27 -1.28085952e-25] [-2.76934256e-10 4.79664201e-10 -2.67360103e-25] [-2.76934256e-10 -4.79664201e-10 3.95465922e-25] [-5.53868512e-10 -6.24045091e-27 1.28088159e-25] [ 2.76934256e-10 -4.79664201e-10 2.67285054e-25] [ 2.76934256e-10 4.79664201e-10 -3.95390872e-25] [-5.53868512e-10 -6.24045091e-27 1.28121270e-25] [ 2.76934256e-10 -4.79664201e-10 2.67391006e-25] [ 2.76934256e-10 4.79664201e-10 -3.95415153e-25] [-5.53868512e-10 -6.24045091e-27 1.28085952e-25] [ 2.76934256e-10 -4.79664201e-10 2.67277328e-25] [ 2.76934256e-10 4.79664201e-10 -3.95396390e-25]] stress = [ 3.15994276e-11 3.15994276e-11 3.29555469e-11 6.10920212e-26 -1.63194910e-26 9.79158423e-27] energy per atom = -16.63754164331642 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0