element(s): ['Cr', 'O'] AFLOW prototype label: A3B_cP8_223_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2114'] model name: Sim_LAMMPS_Buckingham_WangShinShin_2019_CrO__SM_295921111679_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'O'] representative atom coordinates = [[0.25 0. 0.5 ] [0. 0. 0. ]] spacegroup = 223 cell = [[5.2114, 0, 0], [0, 5.2114, 0], [0, 0, 5.2114]] ========================================= Step Time Energy fmax BFGS: 0 10:33:40 -344.132465 6.522867 BFGS: 1 10:33:40 -342.139030 6.189875 BFGS: 2 10:33:40 -340.162883 5.870338 BFGS: 3 10:33:40 -338.204475 4.552835 BFGS: 4 10:33:40 -336.263893 5.268179 BFGS: 5 10:33:40 -334.340497 4.984991 BFGS: 6 10:33:40 -332.434562 4.712926 BFGS: 7 10:33:40 -330.546167 3.486884 BFGS: 8 10:33:41 -328.675120 3.246907 BFGS: 9 10:33:41 -326.821457 3.016606 BFGS: 10 10:33:41 -324.985178 2.795561 BFGS: 11 10:33:41 -323.166024 2.583395 BFGS: 12 10:33:41 -321.363991 2.379722 BFGS: 13 10:33:41 -319.578951 2.184184 BFGS: 14 10:33:41 -317.809602 1.996552 BFGS: 15 10:33:41 -316.058319 2.692745 BFGS: 16 10:33:41 -314.323621 2.509030 BFGS: 17 10:33:41 -312.605462 1.476944 BFGS: 18 10:33:41 -310.903791 1.317263 BFGS: 19 10:33:41 -309.218409 1.163884 BFGS: 20 10:33:41 -307.549476 1.016277 BFGS: 21 10:33:41 -305.896161 0.874778 BFGS: 22 10:33:41 -304.258953 1.624227 BFGS: 23 10:33:41 -302.636518 1.477857 BFGS: 24 10:33:41 -301.030760 0.482959 BFGS: 25 10:33:41 -300.256630 0.423814 BFGS: 26 10:33:41 -298.673456 0.305506 BFGS: 27 10:33:41 -297.105370 0.191842 BFGS: 28 10:33:42 -295.552424 0.082603 BFGS: 29 10:33:42 -294.387961 0.002855 BFGS: 30 10:33:42 -294.346411 0.000047 BFGS: 31 10:33:42 -294.345714 0.000000 BFGS: 32 10:33:42 -294.345713 0.000001 BFGS: 33 10:33:42 -294.345712 0.000000 BFGS: 34 10:33:42 -294.345715 0.000000 BFGS: 35 10:33:42 -294.345713 0.000000 BFGS: 36 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-294.345717 0.000000 BFGS: 9943 10:36:16 -294.345719 0.000001 BFGS: 9944 10:36:16 -294.345719 0.000000 BFGS: 9945 10:36:16 -294.345718 0.000000 BFGS: 9946 10:36:16 -294.345717 0.000000 BFGS: 9947 10:36:16 -294.345716 0.000000 BFGS: 9948 10:36:16 -294.345719 0.000001 BFGS: 9949 10:36:16 -294.345718 0.000000 BFGS: 9950 10:36:16 -294.345717 0.000000 BFGS: 9951 10:36:16 -294.345716 0.000000 BFGS: 9952 10:36:16 -294.345719 0.000001 BFGS: 9953 10:36:16 -294.345719 0.000000 BFGS: 9954 10:36:16 -294.345718 0.000000 BFGS: 9955 10:36:16 -294.345717 0.000000 BFGS: 9956 10:36:16 -294.345719 0.000001 BFGS: 9957 10:36:16 -294.345719 0.000000 BFGS: 9958 10:36:16 -294.345718 0.000000 BFGS: 9959 10:36:16 -294.345717 0.000000 BFGS: 9960 10:36:16 -294.345719 0.000001 BFGS: 9961 10:36:16 -294.345719 0.000000 BFGS: 9962 10:36:16 -294.345718 0.000000 BFGS: 9963 10:36:16 -294.345717 0.000000 BFGS: 9964 10:36:16 -294.345716 0.000000 BFGS: 9965 10:36:16 -294.345719 0.000001 BFGS: 9966 10:36:16 -294.345718 0.000000 BFGS: 9967 10:36:16 -294.345717 0.000000 BFGS: 9968 10:36:16 -294.345716 0.000000 BFGS: 9969 10:36:16 -294.345719 0.000001 BFGS: 9970 10:36:16 -294.345719 0.000000 BFGS: 9971 10:36:16 -294.345718 0.000000 BFGS: 9972 10:36:16 -294.345717 0.000000 BFGS: 9973 10:36:16 -294.345719 0.000001 BFGS: 9974 10:36:16 -294.345719 0.000000 BFGS: 9975 10:36:16 -294.345718 0.000000 BFGS: 9976 10:36:16 -294.345717 0.000000 BFGS: 9977 10:36:16 -294.345719 0.000001 BFGS: 9978 10:36:16 -294.345719 0.000000 BFGS: 9979 10:36:16 -294.345718 0.000000 BFGS: 9980 10:36:16 -294.345717 0.000000 BFGS: 9981 10:36:16 -294.345716 0.000000 BFGS: 9982 10:36:16 -294.345719 0.000001 BFGS: 9983 10:36:16 -294.345718 0.000000 BFGS: 9984 10:36:16 -294.345717 0.000000 BFGS: 9985 10:36:16 -294.345716 0.000000 BFGS: 9986 10:36:16 -294.345719 0.000001 BFGS: 9987 10:36:16 -294.345719 0.000000 BFGS: 9988 10:36:16 -294.345718 0.000000 BFGS: 9989 10:36:16 -294.345717 0.000000 BFGS: 9990 10:36:16 -294.345719 0.000001 BFGS: 9991 10:36:16 -294.345719 0.000000 BFGS: 9992 10:36:16 -294.345718 0.000000 BFGS: 9993 10:36:16 -294.345717 0.000000 BFGS: 9994 10:36:16 -294.345719 0.000001 BFGS: 9995 10:36:16 -294.345719 0.000000 BFGS: 9996 10:36:16 -294.345718 0.000000 BFGS: 9997 10:36:16 -294.345717 0.000000 BFGS: 9998 10:36:16 -294.345716 0.000000 BFGS: 9999 10:36:16 -294.345719 0.000001 BFGS: 10000 10:36:16 -294.345718 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 8.115847053265504e-23 eV/Angstrom Maximum stress component: 7.752515869106559e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'O', 'O'] basis = [[2.50000000e-01 3.70603032e-33 5.00000000e-01] [7.50000000e-01 4.08291476e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.35050258e-33] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.40490378e-34 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[6.132160656709983, 9.307936094060316e-32, 8.92990771580125e-32], [5.5510016047971326e-33, 6.132160656709983, 6.584163508225472e-18], [-8.941677274733143e-32, 6.584163508225555e-18, 6.132160656709983]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.44889648e-56 2.70528235e-23 2.90468928e-41] [-2.44889648e-56 -2.70528235e-23 -2.90468928e-41] [ 1.18342113e-54 -8.71406785e-41 -8.11584705e-23] [-1.18342113e-54 8.71406785e-41 8.11584705e-23] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.75251587e-09 -7.75251587e-09 -7.75251587e-09 5.12453747e-27 2.18525515e-34 1.27362073e-52] energy per atom = -36.79321480089197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0