element(s): ['Mg'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.1895', '1.6237655'] model name: Sim_LAMMPS_Buckingham_SunStirnerHagston_2006_MgO__SM_152356670345_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[3.1895, 0, 0], [-1.59475, 2.7621880253705, 0], [0, 0, 5.179]] ========================================= Step Time Energy fmax BFGS: 0 14:59:45 -58.654442 10.6884 BFGS: 1 14:59:45 -57.231673 9.3623 BFGS: 2 14:59:45 -55.876972 8.2030 BFGS: 3 14:59:45 -54.585613 7.1864 BFGS: 4 14:59:45 -53.353081 6.2935 BFGS: 5 14:59:45 -52.175507 5.1775 BFGS: 6 14:59:45 -51.050130 4.4925 BFGS: 7 14:59:45 -49.972696 3.8879 BFGS: 8 14:59:45 -48.940194 3.3534 BFGS: 9 14:59:45 -47.949870 2.8800 BFGS: 10 14:59:45 -46.999195 2.4603 BFGS: 11 14:59:45 -46.085830 1.9836 BFGS: 12 14:59:45 -45.208020 1.6553 BFGS: 13 14:59:45 -44.363456 1.3630 BFGS: 14 14:59:45 -43.550069 1.1036 BFGS: 15 14:59:45 -42.766385 0.8725 BFGS: 16 14:59:45 -42.010831 0.6666 BFGS: 17 14:59:45 -41.281972 0.4831 BFGS: 18 14:59:45 -40.578501 0.3194 BFGS: 19 14:59:45 -39.899490 0.2537 BFGS: 20 14:59:45 -39.242679 0.0429 BFGS: 21 14:59:45 -39.132471 0.0219 BFGS: 22 14:59:45 -39.051212 0.0064 BFGS: 23 14:59:45 -39.049515 0.0059 BFGS: 24 14:59:45 -39.041434 0.0035 BFGS: 25 14:59:45 -39.039507 0.0026 BFGS: 26 14:59:45 -39.042927 0.0009 BFGS: 27 14:59:45 -39.045967 0.0002 BFGS: 28 14:59:45 -39.046745 0.0000 BFGS: 29 14:59:46 -39.046814 0.0000 BFGS: 30 14:59:46 -39.046817 0.0000 BFGS: 31 14:59:46 -39.046817 0.0000 BFGS: 32 14:59:46 -39.046817 0.0000 BFGS: 33 14:59:46 -39.046817 0.0000 BFGS: 34 14:59:46 -39.046816 0.0000 BFGS: 35 14:59:46 -39.046817 0.0000 BFGS: 36 14:59:46 -39.046816 0.0000 BFGS: 37 14:59:46 -39.046817 0.0000 BFGS: 38 14:59:46 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15:00:26 -39.046761 0.0000 BFGS: 9990 15:00:26 -39.046761 0.0000 BFGS: 9991 15:00:26 -39.046761 0.0000 BFGS: 9992 15:00:26 -39.046761 0.0000 BFGS: 9993 15:00:26 -39.046761 0.0000 BFGS: 9994 15:00:26 -39.046761 0.0000 BFGS: 9995 15:00:26 -39.046761 0.0000 BFGS: 9996 15:00:26 -39.046761 0.0000 BFGS: 9997 15:00:26 -39.046761 0.0000 BFGS: 9998 15:00:26 -39.046761 0.0000 BFGS: 9999 15:00:26 -39.046761 0.0000 BFGS: 10000 15:00:26 -39.046761 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0542848549374893e-22 eV/Angstrom Maximum stress component: 2.0161213086702328e-07 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[4.77957068385973, -3.7051712523439904e-17, 1.041544729985014e-34], [-2.389785341929865, 4.139229631405887, 1.1269694750410888e-34], [3.762349294635586e-36, 3.2505426031584786e-34, 7.817504013090429]]) forces = [[ 1.05428485e-22 -7.30429974e-23 -6.10235936e-58] [-1.05428485e-22 7.30429974e-23 6.10235936e-58]] stress = [ 2.01551619e-07 2.01551619e-07 2.01612131e-07 -2.77753450e-35 -2.06178497e-35 -5.15344339e-23] energy per atom = -19.52338032514881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0