element(s): ['Mg', 'O'] AFLOW prototype label: AB_cP12_223_c_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6382'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'O'] representative atom coordinates = [[0.25 0. 0.5 ] [0.25 0.5 0. ]] spacegroup = 223 cell = [[5.6382, 0, 0], [0, 5.6382, 0], [0, 0, 5.6382]] ========================================= Step Time Energy fmax BFGS: 0 11:14:39 -252.443978 1.335157 BFGS: 1 11:14:39 -252.518760 1.280390 BFGS: 2 11:14:39 -252.699898 1.132694 BFGS: 3 11:14:39 -252.858327 0.978829 BFGS: 4 11:14:39 -252.993173 0.818583 BFGS: 5 11:14:39 -253.103558 0.651742 BFGS: 6 11:14:39 -253.188404 0.478062 BFGS: 7 11:14:39 -253.246640 0.297305 BFGS: 8 11:14:39 -253.277733 0.109612 BFGS: 9 11:14:39 -253.282399 0.003694 BFGS: 10 11:14:39 -253.282352 0.000038 BFGS: 11 11:14:39 -253.282349 0.000001 BFGS: 12 11:14:39 -253.282360 0.000001 BFGS: 13 11:14:39 -253.282358 0.000001 BFGS: 14 11:14:39 -253.282356 0.000000 BFGS: 15 11:14:39 -253.282349 0.000001 BFGS: 16 11:14:39 -253.282357 0.000000 BFGS: 17 11:14:39 -253.282349 0.000001 BFGS: 18 11:14:39 -253.282358 0.000001 BFGS: 19 11:14:39 -253.282356 0.000000 BFGS: 20 11:14:39 -253.282349 0.000001 BFGS: 21 11:14:39 -253.282357 0.000000 BFGS: 22 11:14:39 -253.282349 0.000001 BFGS: 23 11:14:39 -253.282358 0.000001 BFGS: 24 11:14:39 -253.282356 0.000000 BFGS: 25 11:14:39 -253.282349 0.000001 BFGS: 26 11:14:39 -253.282357 0.000000 BFGS: 27 11:14:39 -253.282349 0.000001 BFGS: 28 11:14:39 -253.282358 0.000001 BFGS: 29 11:14:39 -253.282356 0.000000 BFGS: 30 11:14:39 -253.282349 0.000001 BFGS: 31 11:14:39 -253.282357 0.000000 BFGS: 32 11:14:39 -253.282349 0.000001 BFGS: 33 11:14:39 -253.282358 0.000001 BFGS: 34 11:14:39 -253.282356 0.000000 BFGS: 35 11:14:39 -253.282349 0.000001 BFGS: 36 11:14:39 -253.282357 0.000000 BFGS: 37 11:14:39 -253.282349 0.000001 BFGS: 38 11:14:39 -253.282358 0.000001 BFGS: 39 11:14:39 -253.282356 0.000000 BFGS: 40 11:14:39 -253.282349 0.000001 BFGS: 41 11:14:39 -253.282357 0.000000 BFGS: 42 11:14:39 -253.282349 0.000001 BFGS: 43 11:14:39 -253.282358 0.000001 BFGS: 44 11:14:39 -253.282356 0.000000 BFGS: 45 11:14:39 -253.282349 0.000001 BFGS: 46 11:14:39 -253.282357 0.000000 BFGS: 47 11:14:39 -253.282349 0.000001 BFGS: 48 11:14:39 -253.282358 0.000001 BFGS: 49 11:14:39 -253.282356 0.000000 BFGS: 50 11:14:39 -253.282349 0.000001 BFGS: 51 11:14:39 -253.282357 0.000000 BFGS: 52 11:14:39 -253.282349 0.000001 BFGS: 53 11:14:39 -253.282358 0.000001 BFGS: 54 11:14:39 -253.282356 0.000000 BFGS: 55 11:14:39 -253.282349 0.000001 BFGS: 56 11:14:39 -253.282357 0.000000 BFGS: 57 11:14:39 -253.282349 0.000001 BFGS: 58 11:14:39 -253.282358 0.000001 BFGS: 59 11:14:39 -253.282356 0.000000 BFGS: 60 11:14:39 -253.282349 0.000001 BFGS: 61 11:14:39 -253.282357 0.000000 BFGS: 62 11:14:39 -253.282349 0.000001 BFGS: 63 11:14:39 -253.282358 0.000001 BFGS: 64 11:14:39 -253.282356 0.000000 BFGS: 65 11:14:39 -253.282349 0.000001 BFGS: 66 11:14:39 -253.282357 0.000000 BFGS: 67 11:14:39 -253.282349 0.000001 BFGS: 68 11:14:39 -253.282358 0.000001 BFGS: 69 11:14:39 -253.282356 0.000000 BFGS: 70 11:14:39 -253.282349 0.000001 BFGS: 71 11:14:39 -253.282357 0.000000 BFGS: 72 11:14:39 -253.282349 0.000001 BFGS: 73 11:14:39 -253.282358 0.000001 BFGS: 74 11:14:39 -253.282356 0.000000 BFGS: 75 11:14:39 -253.282349 0.000001 BFGS: 76 11:14:39 -253.282357 0.000000 BFGS: 77 11:14:39 -253.282349 0.000001 BFGS: 78 11:14:39 -253.282358 0.000001 BFGS: 79 11:14:39 -253.282356 0.000000 BFGS: 80 11:14:39 -253.282349 0.000001 BFGS: 81 11:14:39 -253.282357 0.000000 BFGS: 82 11:14:39 -253.282349 0.000001 BFGS: 83 11:14:39 -253.282358 0.000001 BFGS: 84 11:14:39 -253.282356 0.000000 BFGS: 85 11:14:39 -253.282349 0.000001 BFGS: 86 11:14:39 -253.282357 0.000000 BFGS: 87 11:14:39 -253.282349 0.000001 BFGS: 88 11:14:39 -253.282358 0.000001 BFGS: 89 11:14:39 -253.282356 0.000000 BFGS: 90 11:14:39 -253.282349 0.000001 BFGS: 91 11:14:39 -253.282357 0.000000 BFGS: 92 11:14:39 -253.282349 0.000001 BFGS: 93 11:14:39 -253.282358 0.000001 BFGS: 94 11:14:39 -253.282356 0.000000 BFGS: 95 11:14:39 -253.282349 0.000001 BFGS: 96 11:14:39 -253.282357 0.000000 BFGS: 97 11:14:39 -253.282349 0.000001 BFGS: 98 11:14:39 -253.282358 0.000001 BFGS: 99 11:14:39 -253.282356 0.000000 BFGS: 100 11:14:39 -253.282349 0.000001 BFGS: 101 11:14:39 -253.282357 0.000000 BFGS: 102 11:14:40 -253.282349 0.000001 BFGS: 103 11:14:40 -253.282358 0.000001 BFGS: 104 11:14:40 -253.282356 0.000000 BFGS: 105 11:14:40 -253.282349 0.000001 BFGS: 106 11:14:40 -253.282357 0.000000 BFGS: 107 11:14:40 -253.282349 0.000001 BFGS: 108 11:14:40 -253.282358 0.000001 BFGS: 109 11:14:40 -253.282356 0.000000 BFGS: 110 11:14:40 -253.282349 0.000001 BFGS: 111 11:14:40 -253.282357 0.000000 BFGS: 112 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9942 11:16:04 -253.282349 0.000001 BFGS: 9943 11:16:04 -253.282358 0.000001 BFGS: 9944 11:16:04 -253.282356 0.000000 BFGS: 9945 11:16:04 -253.282349 0.000001 BFGS: 9946 11:16:04 -253.282357 0.000000 BFGS: 9947 11:16:04 -253.282349 0.000001 BFGS: 9948 11:16:04 -253.282358 0.000001 BFGS: 9949 11:16:04 -253.282356 0.000000 BFGS: 9950 11:16:04 -253.282349 0.000001 BFGS: 9951 11:16:04 -253.282357 0.000000 BFGS: 9952 11:16:04 -253.282349 0.000001 BFGS: 9953 11:16:04 -253.282358 0.000001 BFGS: 9954 11:16:04 -253.282356 0.000000 BFGS: 9955 11:16:04 -253.282349 0.000001 BFGS: 9956 11:16:04 -253.282357 0.000000 BFGS: 9957 11:16:04 -253.282349 0.000001 BFGS: 9958 11:16:04 -253.282358 0.000001 BFGS: 9959 11:16:04 -253.282356 0.000000 BFGS: 9960 11:16:04 -253.282349 0.000001 BFGS: 9961 11:16:04 -253.282357 0.000000 BFGS: 9962 11:16:04 -253.282349 0.000001 BFGS: 9963 11:16:04 -253.282358 0.000001 BFGS: 9964 11:16:04 -253.282356 0.000000 BFGS: 9965 11:16:04 -253.282349 0.000001 BFGS: 9966 11:16:04 -253.282357 0.000000 BFGS: 9967 11:16:04 -253.282349 0.000001 BFGS: 9968 11:16:04 -253.282358 0.000001 BFGS: 9969 11:16:04 -253.282356 0.000000 BFGS: 9970 11:16:04 -253.282349 0.000001 BFGS: 9971 11:16:04 -253.282357 0.000000 BFGS: 9972 11:16:04 -253.282349 0.000001 BFGS: 9973 11:16:04 -253.282358 0.000001 BFGS: 9974 11:16:04 -253.282356 0.000000 BFGS: 9975 11:16:04 -253.282349 0.000001 BFGS: 9976 11:16:04 -253.282357 0.000000 BFGS: 9977 11:16:04 -253.282349 0.000001 BFGS: 9978 11:16:04 -253.282358 0.000001 BFGS: 9979 11:16:04 -253.282356 0.000000 BFGS: 9980 11:16:04 -253.282349 0.000001 BFGS: 9981 11:16:04 -253.282357 0.000000 BFGS: 9982 11:16:04 -253.282349 0.000001 BFGS: 9983 11:16:04 -253.282358 0.000001 BFGS: 9984 11:16:04 -253.282356 0.000000 BFGS: 9985 11:16:04 -253.282349 0.000001 BFGS: 9986 11:16:04 -253.282357 0.000000 BFGS: 9987 11:16:04 -253.282349 0.000001 BFGS: 9988 11:16:04 -253.282358 0.000001 BFGS: 9989 11:16:04 -253.282356 0.000000 BFGS: 9990 11:16:04 -253.282349 0.000001 BFGS: 9991 11:16:04 -253.282357 0.000000 BFGS: 9992 11:16:04 -253.282349 0.000001 BFGS: 9993 11:16:04 -253.282358 0.000001 BFGS: 9994 11:16:04 -253.282356 0.000000 BFGS: 9995 11:16:04 -253.282349 0.000001 BFGS: 9996 11:16:04 -253.282357 0.000000 BFGS: 9997 11:16:04 -253.282349 0.000001 BFGS: 9998 11:16:04 -253.282358 0.000001 BFGS: 9999 11:16:04 -253.282356 0.000000 BFGS: 10000 11:16:04 -253.282349 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.17437040164218e-29 eV/Angstrom Maximum stress component: 4.9809188514678083e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.55444745e-32] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[5.451513818605224, 1.4618778282842196e-31, 1.3075938002077395e-31], [3.15953575123538e-31, 5.451513818605224, 4.7435939882861025e-18], [-1.2544818375743695e-31, 4.7435939882861195e-18, 5.451513818605224]]) forces = [[ 3.44038890e-29 2.49469057e-48 2.86699075e-30] [-4.58718520e-29 -2.49469057e-48 -2.86699075e-30] [-8.60097225e-30 -2.30643653e-61 -2.06301926e-61] [ 8.60097225e-30 9.17437040e-29 7.98300981e-47] [ 7.91689342e-61 -2.99362868e-47 -3.44038890e-29] [-1.05558579e-60 3.99150490e-47 4.58718520e-29] [ 1.13382993e-60 2.86699075e-29 2.29359260e-29] [ 1.95468331e-61 -5.73398150e-30 -2.29359260e-29] [ 2.29359260e-29 -4.58718520e-29 2.29359260e-29] [-2.29359260e-29 4.58718520e-29 3.99150490e-47] [ 1.14679630e-29 2.29359260e-29 1.99575245e-47] [-1.14679630e-29 -2.29359260e-29 -1.99575245e-47]] stress = [-4.98091885e-08 -4.98091885e-08 -4.98091885e-08 -9.13221752e-27 1.10599957e-33 3.88471398e-51] energy per atom = -21.106862376416217 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0