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 12:25:57 -1005.634677 1.356553 BFGS: 1 12:25:57 -1005.764624 1.337871 BFGS: 2 12:25:57 -1005.957828 1.295988 BFGS: 3 12:25:57 -1006.108162 1.256498 BFGS: 4 12:25:57 -1006.251248 1.217881 BFGS: 5 12:25:57 -1006.393568 1.179583 BFGS: 6 12:25:57 -1006.535427 1.141440 BFGS: 7 12:25:57 -1006.676377 1.103367 BFGS: 8 12:25:57 -1006.815959 1.065326 BFGS: 9 12:25:57 -1006.953079 1.027288 BFGS: 10 12:25:57 -1007.087798 0.989233 BFGS: 11 12:25:57 -1007.219433 0.951145 BFGS: 12 12:25:57 -1007.347592 0.913004 BFGS: 13 12:25:57 -1007.472890 0.874797 BFGS: 14 12:25:57 -1007.593492 0.836502 BFGS: 15 12:25:57 -1007.710301 0.798105 BFGS: 16 12:25:58 -1007.823229 0.759575 BFGS: 17 12:25:58 -1007.931435 0.720916 BFGS: 18 12:25:58 -1008.035545 0.682097 BFGS: 19 12:25:58 -1008.134474 0.643102 BFGS: 20 12:25:58 -1008.229420 0.603928 BFGS: 21 12:25:58 -1008.318784 0.564507 BFGS: 22 12:25:58 -1008.403159 0.530052 BFGS: 23 12:25:58 -1008.482449 0.504791 BFGS: 24 12:25:58 -1008.556677 0.477742 BFGS: 25 12:25:58 -1008.625351 0.449011 BFGS: 26 12:25:58 -1008.688739 0.418547 BFGS: 27 12:25:58 -1008.746447 0.386341 BFGS: 28 12:25:58 -1008.798302 0.352348 BFGS: 29 12:25:58 -1008.844422 0.316485 BFGS: 30 12:25:58 -1008.884475 0.278622 BFGS: 31 12:25:58 -1008.918408 0.238583 BFGS: 32 12:25:58 -1008.946095 0.196060 BFGS: 33 12:25:58 -1008.968183 0.150523 BFGS: 34 12:25:58 -1008.983717 0.110012 BFGS: 35 12:25:58 -1008.992777 0.098701 BFGS: 36 12:25:58 -1008.996591 0.107721 BFGS: 37 12:25:58 -1009.005021 0.109538 BFGS: 38 12:25:58 -1009.010111 0.088216 BFGS: 39 12:25:58 -1009.012037 0.064453 BFGS: 40 12:25:58 -1009.012516 0.055358 BFGS: 41 12:25:58 -1009.013192 0.050877 BFGS: 42 12:25:58 -1009.013656 0.048527 BFGS: 43 12:25:59 -1009.014421 0.051319 BFGS: 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12:28:58 -1009.024924 0.000001 BFGS: 9949 12:28:59 -1009.024918 0.000001 BFGS: 9950 12:28:59 -1009.024928 0.000001 BFGS: 9951 12:28:59 -1009.025180 0.000040 BFGS: 9952 12:28:59 -1009.024924 0.000001 BFGS: 9953 12:28:59 -1009.024922 0.000001 BFGS: 9954 12:28:59 -1009.024928 0.000001 BFGS: 9955 12:28:59 -1009.024919 0.000001 BFGS: 9956 12:28:59 -1009.024920 0.000001 BFGS: 9957 12:28:59 -1009.024922 0.000001 BFGS: 9958 12:28:59 -1009.024923 0.000001 BFGS: 9959 12:28:59 -1009.024926 0.000001 BFGS: 9960 12:28:59 -1009.024914 0.000001 BFGS: 9961 12:28:59 -1009.024926 0.000001 BFGS: 9962 12:28:59 -1009.024914 0.000001 BFGS: 9963 12:28:59 -1009.024926 0.000001 BFGS: 9964 12:28:59 -1009.024920 0.000001 BFGS: 9965 12:28:59 -1009.024924 0.000001 BFGS: 9966 12:28:59 -1009.024922 0.000001 BFGS: 9967 12:28:59 -1009.024924 0.000001 BFGS: 9968 12:28:59 -1009.024918 0.000001 BFGS: 9969 12:28:59 -1009.024924 0.000001 BFGS: 9970 12:28:59 -1009.024914 0.000001 BFGS: 9971 12:28:59 -1009.024928 0.000001 BFGS: 9972 12:28:59 -1009.024920 0.000001 BFGS: 9973 12:28:59 -1009.024924 0.000001 BFGS: 9974 12:28:59 -1009.024919 0.000001 BFGS: 9975 12:28:59 -1009.024922 0.000001 BFGS: 9976 12:28:59 -1009.025181 0.000040 BFGS: 9977 12:28:59 -1009.024921 0.000001 BFGS: 9978 12:28:59 -1009.024930 0.000001 BFGS: 9979 12:28:59 -1009.024921 0.000001 BFGS: 9980 12:28:59 -1009.024921 0.000001 BFGS: 9981 12:28:59 -1009.024922 0.000001 BFGS: 9982 12:28:59 -1009.024925 0.000001 BFGS: 9983 12:28:59 -1009.024920 0.000001 BFGS: 9984 12:28:59 -1009.024920 0.000001 BFGS: 9985 12:28:59 -1009.024919 0.000001 BFGS: 9986 12:28:59 -1009.024924 0.000001 BFGS: 9987 12:28:59 -1009.024921 0.000001 BFGS: 9988 12:28:59 -1009.024921 0.000001 BFGS: 9989 12:28:59 -1009.024919 0.000001 BFGS: 9990 12:28:59 -1009.024922 0.000001 BFGS: 9991 12:28:59 -1009.024921 0.000001 BFGS: 9992 12:28:59 -1009.024920 0.000001 BFGS: 9993 12:28:59 -1009.024920 0.000001 BFGS: 9994 12:28:59 -1009.024925 0.000001 BFGS: 9995 12:28:59 -1009.024921 0.000001 BFGS: 9996 12:28:59 -1009.024922 0.000001 BFGS: 9997 12:28:59 -1009.024916 0.000001 BFGS: 9998 12:28:59 -1009.024924 0.000001 BFGS: 9999 12:28:59 -1009.024920 0.000001 BFGS: 10000 12:28:59 -1009.024924 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.2239698995518763e-07 eV/Angstrom Maximum stress component: 5.7290811757845125e-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] [0.56598834 0.39378424 0.57574275] [0.43401166 0.39378424 0.92425725] [0.06598834 0.89378424 0.57574275] [0.93401166 0.89378424 0.92425725] [0.43401166 0.60621576 0.42425725] [0.56598834 0.60621576 0.07574275] [0.93401166 0.10621576 0.42425725] [0.06598834 0.10621576 0.07574275] [0.66132688 0.27724072 0.07860157] [0.33867312 0.27724072 0.42139843] [0.16132688 0.77724072 0.07860157] [0.83867312 0.77724072 0.42139843] [0.33867312 0.72275928 0.92139843] [0.66132688 0.72275928 0.57860157] [0.83867312 0.22275928 0.92139843] [0.16132688 0.22275928 0.57860157] [0.56694543 0.39063418 0.92885415] [0.43305457 0.39063418 0.57114585] [0.06694543 0.89063418 0.92885415] [0.93305457 0.89063418 0.57114585] [0.43305457 0.60936582 0.07114585] [0.56694543 0.60936582 0.42885415] [0.93305457 0.10936582 0.07114585] [0.06694543 0.10936582 0.42885415] [0.71743429 0.09860523 0.92510559] [0.28256571 0.09860523 0.57489441] [0.21743429 0.59860523 0.92510559] [0.78256571 0.59860523 0.57489441] [0.28256571 0.90139477 0.07489441] [0.71743429 0.90139477 0.42510559] [0.78256571 0.40139477 0.07489441] [0.21743429 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([[14.608584525366455, 8.946967096041333e-21, -0.009221035851455731], [1.1387834757787151e-20, 8.395524135928529, 6.123048166034204e-18], [0.024192241738361184, 3.993008655169035e-18, 5.516522246267216]]) forces = [[ 1.09168709e-07 1.69260766e-07 1.90827573e-07] [-1.09168709e-07 1.69260766e-07 -1.90827573e-07] [ 1.09168709e-07 1.69260766e-07 1.90827573e-07] [-1.09168709e-07 1.69260766e-07 -1.90827573e-07] [-1.09168709e-07 -1.69260766e-07 -1.90827573e-07] [ 1.09168709e-07 -1.69260766e-07 1.90827573e-07] [-1.09168709e-07 -1.69260766e-07 -1.90827573e-07] [ 1.09168709e-07 -1.69260766e-07 1.90827573e-07] [ 6.23842068e-08 2.76185514e-07 3.43125612e-08] [-6.23842068e-08 2.76185514e-07 -3.43125612e-08] [ 6.23842068e-08 2.76185514e-07 3.43125612e-08] [-6.23842068e-08 2.76185514e-07 -3.43125612e-08] [-6.23842068e-08 -2.76185514e-07 -3.43125612e-08] [ 6.23842068e-08 -2.76185514e-07 3.43125612e-08] [-6.23842068e-08 -2.76185514e-07 -3.43125612e-08] [ 6.23842068e-08 -2.76185514e-07 3.43125612e-08] [-2.04766074e-07 4.22396990e-07 1.59414412e-07] [ 2.04766074e-07 4.22396990e-07 -1.59414412e-07] [-2.04766074e-07 4.22396990e-07 1.59414412e-07] [ 2.04766074e-07 4.22396990e-07 -1.59414412e-07] [ 2.04766074e-07 -4.22396990e-07 -1.59414412e-07] [-2.04766074e-07 -4.22396990e-07 1.59414412e-07] [ 2.04766074e-07 -4.22396990e-07 -1.59414412e-07] [-2.04766074e-07 -4.22396990e-07 1.59414412e-07] [ 8.03534904e-08 -9.70234522e-08 -2.42278778e-08] [-8.03534904e-08 -9.70234522e-08 2.42278778e-08] [ 8.03534904e-08 -9.70234522e-08 -2.42278778e-08] [-8.03534904e-08 -9.70234522e-08 2.42278778e-08] [-8.03534904e-08 9.70234522e-08 2.42278778e-08] [ 8.03534904e-08 9.70234522e-08 -2.42278778e-08] [-8.03534904e-08 9.70234522e-08 2.42278778e-08] [ 8.03534904e-08 9.70234522e-08 -2.42278778e-08] [ 6.91523123e-08 -1.21316508e-07 9.37983939e-09] [-6.91523123e-08 -1.21316508e-07 -9.37983939e-09] [ 6.91523123e-08 -1.21316508e-07 9.37983939e-09] [-6.91523123e-08 -1.21316508e-07 -9.37983939e-09] [-6.91523123e-08 1.21316508e-07 -9.37983939e-09] [ 6.91523123e-08 1.21316508e-07 9.37983939e-09] [-6.91523123e-08 1.21316508e-07 -9.37983939e-09] [ 6.91523123e-08 1.21316508e-07 9.37983939e-09] [-1.93618854e-07 9.38732477e-08 -3.29675293e-07] [ 1.93618854e-07 9.38732477e-08 3.29675293e-07] [-1.93618854e-07 9.38732477e-08 -3.29675293e-07] [ 1.93618854e-07 9.38732477e-08 3.29675293e-07] [ 1.93618854e-07 -9.38732477e-08 3.29675293e-07] [-1.93618854e-07 -9.38732477e-08 -3.29675293e-07] [ 1.93618854e-07 -9.38732477e-08 3.29675293e-07] [-1.93618854e-07 -9.38732477e-08 -3.29675293e-07]] stress = [-5.72908118e-08 -6.89735543e-09 -5.36813750e-09 4.24812218e-25 -1.99489050e-09 -1.39079881e-25] energy per atom = -21.021352574535104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0