element(s): ['Mg', 'O'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.253'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.253, 0, 0], [0, 4.253, 0], [0, 0, 4.253]] ========================================= Step Time Energy fmax BFGS: 0 15:49:18 -166.132408 0.673311 BFGS: 1 15:49:18 -166.151133 0.625032 BFGS: 2 15:49:18 -166.225581 0.364663 BFGS: 3 15:49:18 -166.259740 0.087815 BFGS: 4 15:49:18 -166.261712 0.003603 BFGS: 5 15:49:18 -166.261733 0.000038 BFGS: 6 15:49:18 -166.261733 0.000001 BFGS: 7 15:49:18 -166.261732 0.000000 BFGS: 8 15:49:18 -166.261735 0.000001 BFGS: 9 15:49:18 -166.261733 0.000001 BFGS: 10 15:49:18 -166.261732 0.000001 BFGS: 11 15:49:18 -166.261718 0.000028 BFGS: 12 15:49:18 -166.261717 0.000026 BFGS: 13 15:49:18 -166.261733 0.000023 BFGS: 14 15:49:18 -166.261733 0.000013 BFGS: 15 15:49:18 -166.261734 0.000001 BFGS: 16 15:49:18 -166.261731 0.000000 BFGS: 17 15:49:18 -166.261735 0.000001 BFGS: 18 15:49:18 -166.261732 0.000001 BFGS: 19 15:49:18 -166.261731 0.000000 BFGS: 20 15:49:18 -166.261732 0.000000 BFGS: 21 15:49:18 -166.261731 0.000000 BFGS: 22 15:49:18 -166.261736 0.000001 BFGS: 23 15:49:18 -166.261731 0.000000 BFGS: 24 15:49:18 -166.261732 0.000000 BFGS: 25 15:49:18 -166.261731 0.000000 BFGS: 26 15:49:18 -166.261736 0.000001 BFGS: 27 15:49:18 -166.261731 0.000000 BFGS: 28 15:49:18 -166.261732 0.000000 BFGS: 29 15:49:18 -166.261731 0.000000 BFGS: 30 15:49:18 -166.261736 0.000001 BFGS: 31 15:49:18 -166.261731 0.000000 BFGS: 32 15:49:18 -166.261732 0.000000 BFGS: 33 15:49:18 -166.261731 0.000000 BFGS: 34 15:49:18 -166.261736 0.000001 BFGS: 35 15:49:18 -166.261731 0.000000 BFGS: 36 15:49:18 -166.261732 0.000000 BFGS: 37 15:49:18 -166.261731 0.000000 BFGS: 38 15:49:18 -166.261736 0.000001 BFGS: 39 15:49:18 -166.261731 0.000000 BFGS: 40 15:49:19 -166.261732 0.000000 BFGS: 41 15:49:19 -166.261731 0.000000 BFGS: 42 15:49:19 -166.261736 0.000001 BFGS: 43 15:49:19 -166.261731 0.000000 BFGS: 44 15:49:19 -166.261732 0.000000 BFGS: 45 15:49:19 -166.261731 0.000000 BFGS: 46 15:49:19 -166.261736 0.000001 BFGS: 47 15:49:19 -166.261731 0.000000 BFGS: 48 15:49:19 -166.261732 0.000000 BFGS: 49 15:49:19 -166.261731 0.000000 BFGS: 50 15:49:19 -166.261736 0.000001 BFGS: 51 15:49:19 -166.261731 0.000000 BFGS: 52 15:49:19 -166.261732 0.000000 BFGS: 53 15:49:19 -166.261731 0.000000 BFGS: 54 15:49:19 -166.261736 0.000001 BFGS: 55 15:49:19 -166.261731 0.000000 BFGS: 56 15:49:19 -166.261732 0.000000 BFGS: 57 15:49:19 -166.261731 0.000000 BFGS: 58 15:49:19 -166.261736 0.000001 BFGS: 59 15:49:19 -166.261731 0.000000 BFGS: 60 15:49:19 -166.261732 0.000000 BFGS: 61 15:49:19 -166.261731 0.000000 BFGS: 62 15:49:19 -166.261736 0.000001 BFGS: 63 15:49:19 -166.261731 0.000000 BFGS: 64 15:49:19 -166.261732 0.000000 BFGS: 65 15:49:19 -166.261731 0.000000 BFGS: 66 15:49:19 -166.261736 0.000001 BFGS: 67 15:49:19 -166.261731 0.000000 BFGS: 68 15:49:19 -166.261732 0.000000 BFGS: 69 15:49:19 -166.261731 0.000000 BFGS: 70 15:49:19 -166.261736 0.000001 BFGS: 71 15:49:19 -166.261731 0.000000 BFGS: 72 15:49:19 -166.261732 0.000000 BFGS: 73 15:49:19 -166.261731 0.000000 BFGS: 74 15:49:19 -166.261736 0.000001 BFGS: 75 15:49:19 -166.261731 0.000000 BFGS: 76 15:49:19 -166.261732 0.000000 BFGS: 77 15:49:19 -166.261731 0.000000 BFGS: 78 15:49:19 -166.261736 0.000001 BFGS: 79 15:49:19 -166.261731 0.000000 BFGS: 80 15:49:19 -166.261732 0.000000 BFGS: 81 15:49:19 -166.261731 0.000000 BFGS: 82 15:49:19 -166.261736 0.000001 BFGS: 83 15:49:19 -166.261731 0.000000 BFGS: 84 15:49:19 -166.261732 0.000000 BFGS: 85 15:49:19 -166.261731 0.000000 BFGS: 86 15:49:19 -166.261736 0.000001 BFGS: 87 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-166.261736 0.000001 BFGS: 163 15:49:21 -166.261731 0.000000 BFGS: 164 15:49:21 -166.261732 0.000000 BFGS: 165 15:49:21 -166.261731 0.000000 BFGS: 166 15:49:21 -166.261736 0.000001 BFGS: 167 15:49:21 -166.261731 0.000000 BFGS: 168 15:49:21 -166.261732 0.000000 BFGS: 169 15:49:21 -166.261731 0.000000 BFGS: 170 15:49:21 -166.261736 0.000001 BFGS: 171 15:49:21 -166.261731 0.000000 BFGS: 172 15:49:21 -166.261732 0.000000 BFGS: 173 15:49:21 -166.261731 0.000000 BFGS: 174 15:49:21 -166.261736 0.000001 BFGS: 175 15:49:21 -166.261731 0.000000 BFGS: 176 15:49:21 -166.261732 0.000000 BFGS: 177 15:49:21 -166.261731 0.000000 BFGS: 178 15:49:21 -166.261736 0.000001 BFGS: 179 15:49:21 -166.261731 0.000000 BFGS: 180 15:49:21 -166.261732 0.000000 BFGS: 181 15:49:21 -166.261731 0.000000 BFGS: 182 15:49:21 -166.261736 0.000001 BFGS: 183 15:49:21 -166.261731 0.000000 BFGS: 184 15:49:21 -166.261732 0.000000 BFGS: 185 15:49:21 -166.261731 0.000000 BFGS: 186 15:49:21 -166.261736 0.000001 BFGS: 187 15:49:21 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-166.261736 0.000001 BFGS: 9943 15:52:23 -166.261731 0.000000 BFGS: 9944 15:52:23 -166.261732 0.000000 BFGS: 9945 15:52:23 -166.261731 0.000000 BFGS: 9946 15:52:23 -166.261736 0.000001 BFGS: 9947 15:52:23 -166.261731 0.000000 BFGS: 9948 15:52:23 -166.261732 0.000000 BFGS: 9949 15:52:23 -166.261731 0.000000 BFGS: 9950 15:52:23 -166.261736 0.000001 BFGS: 9951 15:52:23 -166.261731 0.000000 BFGS: 9952 15:52:23 -166.261732 0.000000 BFGS: 9953 15:52:23 -166.261731 0.000000 BFGS: 9954 15:52:23 -166.261736 0.000001 BFGS: 9955 15:52:23 -166.261731 0.000000 BFGS: 9956 15:52:23 -166.261732 0.000000 BFGS: 9957 15:52:23 -166.261731 0.000000 BFGS: 9958 15:52:23 -166.261736 0.000001 BFGS: 9959 15:52:23 -166.261731 0.000000 BFGS: 9960 15:52:23 -166.261732 0.000000 BFGS: 9961 15:52:23 -166.261731 0.000000 BFGS: 9962 15:52:23 -166.261736 0.000001 BFGS: 9963 15:52:23 -166.261731 0.000000 BFGS: 9964 15:52:23 -166.261732 0.000000 BFGS: 9965 15:52:23 -166.261731 0.000000 BFGS: 9966 15:52:23 -166.261736 0.000001 BFGS: 9967 15:52:23 -166.261731 0.000000 BFGS: 9968 15:52:23 -166.261732 0.000000 BFGS: 9969 15:52:23 -166.261731 0.000000 BFGS: 9970 15:52:23 -166.261736 0.000001 BFGS: 9971 15:52:23 -166.261731 0.000000 BFGS: 9972 15:52:23 -166.261732 0.000000 BFGS: 9973 15:52:23 -166.261731 0.000000 BFGS: 9974 15:52:23 -166.261736 0.000001 BFGS: 9975 15:52:23 -166.261731 0.000000 BFGS: 9976 15:52:23 -166.261732 0.000000 BFGS: 9977 15:52:23 -166.261731 0.000000 BFGS: 9978 15:52:23 -166.261736 0.000001 BFGS: 9979 15:52:24 -166.261731 0.000000 BFGS: 9980 15:52:24 -166.261732 0.000000 BFGS: 9981 15:52:24 -166.261731 0.000000 BFGS: 9982 15:52:24 -166.261736 0.000001 BFGS: 9983 15:52:24 -166.261731 0.000000 BFGS: 9984 15:52:24 -166.261732 0.000000 BFGS: 9985 15:52:24 -166.261731 0.000000 BFGS: 9986 15:52:24 -166.261736 0.000001 BFGS: 9987 15:52:24 -166.261731 0.000000 BFGS: 9988 15:52:24 -166.261732 0.000000 BFGS: 9989 15:52:24 -166.261731 0.000000 BFGS: 9990 15:52:24 -166.261736 0.000001 BFGS: 9991 15:52:24 -166.261731 0.000000 BFGS: 9992 15:52:24 -166.261732 0.000000 BFGS: 9993 15:52:24 -166.261731 0.000000 BFGS: 9994 15:52:24 -166.261736 0.000001 BFGS: 9995 15:52:24 -166.261731 0.000000 BFGS: 9996 15:52:24 -166.261732 0.000000 BFGS: 9997 15:52:24 -166.261731 0.000000 BFGS: 9998 15:52:24 -166.261736 0.000001 BFGS: 9999 15:52:24 -166.261731 0.000000 BFGS: 10000 15:52:24 -166.261732 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.2719114583249094e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.53948651e-45 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.22582846e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 4.37997691e-46] [3.00191850e-45 5.00000000e-01 5.57544375e-32] [1.10087778e-45 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[4.186621188505187, 1.017404181204846e-31, -7.439339311763307e-32], [2.138275924894851e-31, 4.186621188505187, -8.040496930406817e-18], [9.597368374440122e-32, -8.040496930406897e-18, 4.186621188505187]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 5.27191146e-08 5.27191146e-08 5.27191146e-08 6.73280904e-25 7.49168938e-55 -1.63155757e-55] energy per atom = -20.78271655554603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0