element(s): ['Mg', 'O'] AFLOW prototype label: AB_mC48_15_3f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.1321', '0.5764765', '0.37538081', '89.7107', '0.77860884', '0.60204992', '0.42335598', '0.93372104', '0.89586171', '0.42462203', '0.83747284', '0.7786032', '0.92296865', '0.93271567', '0.89215589', '0.070703329', '0.78050399', '0.59890593', '0.073470851', '0.84022153', '0.77644277', '0.57303582'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'O', 'O', 'O'] representative atom coordinates = [[0.72139116 0.10204992 0.57664402] [0.56627896 0.39586171 0.57537797] [0.66252716 0.2786032 0.07703135] [0.56728433 0.39215589 0.92929667] [0.71949601 0.09890593 0.92652915] [0.65977847 0.27644277 0.42696418]] spacegroup = 15 cell = [[15.1321, 0, 0], [0, 8.7233, 0], [0.028681062049032, 0, 5.6802275910988]] ========================================= Step Time Energy fmax BFGS: 0 10:48:41 -1005.634677 1.356553 BFGS: 1 10:48:41 -1005.764624 1.337871 BFGS: 2 10:48:41 -1005.957828 1.295988 BFGS: 3 10:48:41 -1006.108162 1.256498 BFGS: 4 10:48:41 -1006.251248 1.217881 BFGS: 5 10:48:41 -1006.393568 1.179583 BFGS: 6 10:48:41 -1006.535427 1.141440 BFGS: 7 10:48:41 -1006.676377 1.103367 BFGS: 8 10:48:41 -1006.815959 1.065326 BFGS: 9 10:48:41 -1006.953079 1.027288 BFGS: 10 10:48:41 -1007.087798 0.989233 BFGS: 11 10:48:41 -1007.219433 0.951145 BFGS: 12 10:48:41 -1007.347592 0.913004 BFGS: 13 10:48:41 -1007.472890 0.874797 BFGS: 14 10:48:41 -1007.593492 0.836502 BFGS: 15 10:48:41 -1007.710301 0.798105 BFGS: 16 10:48:41 -1007.823229 0.759575 BFGS: 17 10:48:41 -1007.931435 0.720916 BFGS: 18 10:48:41 -1008.035545 0.682097 BFGS: 19 10:48:41 -1008.134474 0.643102 BFGS: 20 10:48:41 -1008.229420 0.603928 BFGS: 21 10:48:41 -1008.318784 0.564507 BFGS: 22 10:48:41 -1008.403159 0.530052 BFGS: 23 10:48:41 -1008.482449 0.504791 BFGS: 24 10:48:42 -1008.556677 0.477742 BFGS: 25 10:48:42 -1008.625351 0.449011 BFGS: 26 10:48:42 -1008.688739 0.418547 BFGS: 27 10:48:42 -1008.746447 0.386341 BFGS: 28 10:48:42 -1008.798302 0.352348 BFGS: 29 10:48:42 -1008.844422 0.316485 BFGS: 30 10:48:42 -1008.884475 0.278622 BFGS: 31 10:48:42 -1008.918408 0.238583 BFGS: 32 10:48:42 -1008.946095 0.196060 BFGS: 33 10:48:42 -1008.968183 0.150523 BFGS: 34 10:48:42 -1008.983717 0.110012 BFGS: 35 10:48:42 -1008.992777 0.098701 BFGS: 36 10:48:42 -1008.996591 0.107721 BFGS: 37 10:48:42 -1009.004757 0.109547 BFGS: 38 10:48:42 -1009.010105 0.088204 BFGS: 39 10:48:42 -1009.012038 0.064459 BFGS: 40 10:48:42 -1009.012530 0.055355 BFGS: 41 10:48:42 -1009.012946 0.050885 BFGS: 42 10:48:42 -1009.013660 0.048509 BFGS: 43 10:48:42 -1009.014437 0.051312 BFGS: 44 10:48:42 -1009.015057 0.057597 BFGS: 45 10:48:42 -1009.015442 0.062426 BFGS: 46 10:48:42 -1009.015919 0.064931 BFGS: 47 10:48:42 -1009.016655 0.064094 BFGS: 48 10:48:42 -1009.017966 0.060029 BFGS: 49 10:48:42 -1009.020027 0.073318 BFGS: 50 10:48:42 -1009.021974 0.067599 BFGS: 51 10:48:42 -1009.023661 0.040686 BFGS: 52 10:48:42 -1009.024343 0.022840 BFGS: 53 10:48:42 -1009.024669 0.017812 BFGS: 54 10:48:42 -1009.024823 0.013240 BFGS: 55 10:48:42 -1009.024918 0.008318 BFGS: 56 10:48:42 -1009.024892 0.004176 BFGS: 57 10:48:42 -1009.024893 0.003773 BFGS: 58 10:48:42 -1009.024866 0.003498 BFGS: 59 10:48:42 -1009.024892 0.003775 BFGS: 60 10:48:42 -1009.024891 0.003804 BFGS: 61 10:48:42 -1009.024915 0.003654 BFGS: 62 10:48:42 -1009.024907 0.003716 BFGS: 63 10:48:43 -1009.024908 0.003944 BFGS: 64 10:48:43 -1009.024902 0.004023 BFGS: 65 10:48:43 -1009.024910 0.003735 BFGS: 66 10:48:43 -1009.024891 0.003420 BFGS: 67 10:48:43 -1009.024930 0.003908 BFGS: 68 10:48:43 -1009.024929 0.003185 BFGS: 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10:52:29 -1009.024922 0.000001 BFGS: 9854 10:52:29 -1009.024923 0.000001 BFGS: 9855 10:52:29 -1009.024927 0.000001 BFGS: 9856 10:52:29 -1009.024922 0.000001 BFGS: 9857 10:52:29 -1009.024925 0.000001 BFGS: 9858 10:52:29 -1009.024923 0.000001 BFGS: 9859 10:52:29 -1009.024922 0.000001 BFGS: 9860 10:52:29 -1009.024930 0.000001 BFGS: 9861 10:52:29 -1009.024922 0.000001 BFGS: 9862 10:52:29 -1009.024925 0.000001 BFGS: 9863 10:52:29 -1009.024924 0.000001 BFGS: 9864 10:52:29 -1009.024926 0.000001 BFGS: 9865 10:52:29 -1009.024928 0.000001 BFGS: 9866 10:52:29 -1009.024920 0.000001 BFGS: 9867 10:52:29 -1009.024931 0.000001 BFGS: 9868 10:52:29 -1009.024923 0.000001 BFGS: 9869 10:52:29 -1009.024923 0.000001 BFGS: 9870 10:52:29 -1009.024923 0.000001 BFGS: 9871 10:52:29 -1009.024929 0.000001 BFGS: 9872 10:52:29 -1009.024923 0.000001 BFGS: 9873 10:52:29 -1009.024925 0.000001 BFGS: 9874 10:52:29 -1009.024925 0.000001 BFGS: 9875 10:52:29 -1009.024924 0.000001 BFGS: 9876 10:52:29 -1009.024928 0.000001 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10:52:30 -1009.024924 0.000001 BFGS: 9949 10:52:30 -1009.024922 0.000001 BFGS: 9950 10:52:30 -1009.024929 0.000001 BFGS: 9951 10:52:30 -1009.024924 0.000001 BFGS: 9952 10:52:30 -1009.024925 0.000001 BFGS: 9953 10:52:30 -1009.024923 0.000001 BFGS: 9954 10:52:30 -1009.024928 0.000001 BFGS: 9955 10:52:30 -1009.024925 0.000001 BFGS: 9956 10:52:30 -1009.024922 0.000001 BFGS: 9957 10:52:30 -1009.024924 0.000001 BFGS: 9958 10:52:30 -1009.024929 0.000001 BFGS: 9959 10:52:30 -1009.024922 0.000001 BFGS: 9960 10:52:30 -1009.024925 0.000001 BFGS: 9961 10:52:30 -1009.024929 0.000001 BFGS: 9962 10:52:31 -1009.024921 0.000001 BFGS: 9963 10:52:31 -1009.024925 0.000001 BFGS: 9964 10:52:31 -1009.024924 0.000001 BFGS: 9965 10:52:31 -1009.024927 0.000001 BFGS: 9966 10:52:31 -1009.024923 0.000001 BFGS: 9967 10:52:31 -1009.024927 0.000001 BFGS: 9968 10:52:31 -1009.024925 0.000001 BFGS: 9969 10:52:31 -1009.024929 0.000001 BFGS: 9970 10:52:31 -1009.024922 0.000001 BFGS: 9971 10:52:31 -1009.024926 0.000001 BFGS: 9972 10:52:31 -1009.024924 0.000001 BFGS: 9973 10:52:31 -1009.024926 0.000001 BFGS: 9974 10:52:31 -1009.024925 0.000001 BFGS: 9975 10:52:31 -1009.024925 0.000001 BFGS: 9976 10:52:31 -1009.024921 0.000001 BFGS: 9977 10:52:31 -1009.024929 0.000001 BFGS: 9978 10:52:31 -1009.024925 0.000001 BFGS: 9979 10:52:31 -1009.024923 0.000001 BFGS: 9980 10:52:31 -1009.024928 0.000001 BFGS: 9981 10:52:31 -1009.024925 0.000001 BFGS: 9982 10:52:31 -1009.024921 0.000001 BFGS: 9983 10:52:31 -1009.024925 0.000001 BFGS: 9984 10:52:31 -1009.024929 0.000001 BFGS: 9985 10:52:31 -1009.024924 0.000001 BFGS: 9986 10:52:31 -1009.024922 0.000001 BFGS: 9987 10:52:31 -1009.024925 0.000001 BFGS: 9988 10:52:31 -1009.024925 0.000001 BFGS: 9989 10:52:31 -1009.024926 0.000001 BFGS: 9990 10:52:31 -1009.024924 0.000001 BFGS: 9991 10:52:31 -1009.024925 0.000001 BFGS: 9992 10:52:31 -1009.024929 0.000001 BFGS: 9993 10:52:31 -1009.024922 0.000001 BFGS: 9994 10:52:31 -1009.024925 0.000001 BFGS: 9995 10:52:31 -1009.024926 0.000001 BFGS: 9996 10:52:31 -1009.024925 0.000001 BFGS: 9997 10:52:31 -1009.024924 0.000001 BFGS: 9998 10:52:31 -1009.024930 0.000001 BFGS: 9999 10:52:31 -1009.024924 0.000001 BFGS: 10000 10:52:31 -1009.024925 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.729442419453765e-07 eV/Angstrom Maximum stress component: 4.0558144317834043e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.71825483 0.10136428 0.57804536] [0.28174517 0.10136428 0.92195464] [0.21825483 0.60136428 0.57804536] [0.78174517 0.60136428 0.92195464] [0.28174517 0.89863572 0.42195464] [0.71825483 0.89863572 0.07804536] [0.78174517 0.39863572 0.42195464] [0.21825483 0.39863572 0.07804536] [0.56598833 0.39378423 0.57574275] [0.43401167 0.39378423 0.92425725] [0.06598833 0.89378423 0.57574275] [0.93401167 0.89378423 0.92425725] [0.43401167 0.60621577 0.42425725] [0.56598833 0.60621577 0.07574275] [0.93401167 0.10621577 0.42425725] [0.06598833 0.10621577 0.07574275] [0.66132688 0.27724073 0.07860157] [0.33867312 0.27724073 0.42139843] [0.16132688 0.77724073 0.07860157] [0.83867312 0.77724073 0.42139843] [0.33867312 0.72275927 0.92139843] [0.66132688 0.72275927 0.57860157] [0.83867312 0.22275927 0.92139843] [0.16132688 0.22275927 0.57860157] [0.56694543 0.39063417 0.92885415] [0.43305457 0.39063417 0.57114585] [0.06694543 0.89063417 0.92885415] [0.93305457 0.89063417 0.57114585] [0.43305457 0.60936583 0.07114585] [0.56694543 0.60936583 0.42885415] [0.93305457 0.10936583 0.07114585] [0.06694543 0.10936583 0.42885415] [0.7174343 0.09860523 0.92510559] [0.2825657 0.09860523 0.57489441] [0.2174343 0.59860523 0.92510559] [0.7825657 0.59860523 0.57489441] [0.2825657 0.90139477 0.07489441] [0.7174343 0.90139477 0.42510559] [0.7825657 0.40139477 0.07489441] [0.2174343 0.40139477 0.42510559] [0.65906048 0.27646284 0.42563325] [0.34093952 0.27646284 0.07436675] [0.15906048 0.77646284 0.42563325] [0.84093952 0.77646284 0.07436675] [0.34093952 0.72353716 0.57436675] [0.65906048 0.72353716 0.92563325] [0.84093952 0.22353716 0.57436675] [0.15906048 0.22353716 0.92563325]] cellpar = Cell([[14.60858485871876, 3.730686266855459e-20, -0.009221058290154578], [2.1147481418121702e-20, 8.39552408348596, -7.277635864831101e-18], [0.024192234309400203, -4.696573933398145e-18, 5.516522207963017]]) forces = [[ 8.93594013e-08 7.74596833e-08 1.89505615e-07] [-8.93594013e-08 7.74596833e-08 -1.89505615e-07] [ 8.93594013e-08 7.74596833e-08 1.89505615e-07] [-8.93594013e-08 7.74596833e-08 -1.89505615e-07] [-8.93594013e-08 -7.74596833e-08 -1.89505615e-07] [ 8.93594013e-08 -7.74596833e-08 1.89505615e-07] [-8.93594013e-08 -7.74596833e-08 -1.89505615e-07] [ 8.93594013e-08 -7.74596833e-08 1.89505615e-07] [ 8.97910577e-10 8.63581565e-08 1.19599867e-07] [-8.97910577e-10 8.63581565e-08 -1.19599867e-07] [ 8.97910577e-10 8.63581565e-08 1.19599867e-07] [-8.97910577e-10 8.63581565e-08 -1.19599867e-07] [-8.97910577e-10 -8.63581565e-08 -1.19599867e-07] [ 8.97910577e-10 -8.63581565e-08 1.19599867e-07] [-8.97910577e-10 -8.63581565e-08 -1.19599867e-07] [ 8.97910577e-10 -8.63581565e-08 1.19599867e-07] [ 3.60118306e-08 8.11533582e-08 2.55079298e-07] [-3.60118306e-08 8.11533582e-08 -2.55079298e-07] [ 3.60118306e-08 8.11533582e-08 2.55079298e-07] [-3.60118306e-08 8.11533582e-08 -2.55079298e-07] [-3.60118306e-08 -8.11533582e-08 -2.55079298e-07] [ 3.60118306e-08 -8.11533582e-08 2.55079298e-07] [-3.60118306e-08 -8.11533582e-08 -2.55079298e-07] [ 3.60118306e-08 -8.11533582e-08 2.55079298e-07] [-1.91173795e-07 -2.11220434e-07 -3.34802527e-07] [ 1.91173795e-07 -2.11220434e-07 3.34802527e-07] [-1.91173795e-07 -2.11220434e-07 -3.34802527e-07] [ 1.91173795e-07 -2.11220434e-07 3.34802527e-07] [ 1.91173795e-07 2.11220434e-07 3.34802527e-07] [-1.91173795e-07 2.11220434e-07 -3.34802527e-07] [ 1.91173795e-07 2.11220434e-07 3.34802527e-07] [-1.91173795e-07 2.11220434e-07 -3.34802527e-07] [-8.18696569e-09 -9.13622729e-08 -2.52394338e-07] [ 8.18696569e-09 -9.13622729e-08 2.52394338e-07] [-8.18696569e-09 -9.13622729e-08 -2.52394338e-07] [ 8.18696569e-09 -9.13622729e-08 2.52394338e-07] [ 8.18696569e-09 9.13622729e-08 2.52394338e-07] [-8.18696569e-09 9.13622729e-08 -2.52394338e-07] [ 8.18696569e-09 9.13622729e-08 2.52394338e-07] [-8.18696569e-09 9.13622729e-08 -2.52394338e-07] [-3.72944242e-07 1.62130867e-07 2.72073466e-07] [ 3.72944242e-07 1.62130867e-07 -2.72073466e-07] [-3.72944242e-07 1.62130867e-07 2.72073466e-07] [ 3.72944242e-07 1.62130867e-07 -2.72073466e-07] [ 3.72944242e-07 -1.62130867e-07 -2.72073466e-07] [-3.72944242e-07 -1.62130867e-07 2.72073466e-07] [ 3.72944242e-07 -1.62130867e-07 -2.72073466e-07] [-3.72944242e-07 -1.62130867e-07 2.72073466e-07]] stress = [-4.05581443e-08 -1.02499450e-08 -1.29393210e-08 4.58990177e-24 2.15676413e-09 -1.70970138e-25] energy per atom = -21.02135260004636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0