element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 15:19:53 -31.176160 0.799709 BFGS: 1 15:19:53 -31.203039 0.769397 BFGS: 2 15:19:53 -31.310539 0.672407 BFGS: 3 15:19:53 -31.406673 0.612141 BFGS: 4 15:19:53 -31.493067 0.534157 BFGS: 5 15:19:53 -31.562925 0.375104 BFGS: 6 15:19:53 -31.599295 0.090907 BFGS: 7 15:19:53 -31.600972 0.022725 BFGS: 8 15:19:53 -31.601077 0.000812 BFGS: 9 15:19:53 -31.601077 0.000006 BFGS: 10 15:19:53 -31.601077 0.000000 Minimization converged after 10 steps. Maximum force component: 3.8900304704173777e-32 eV/Angstrom Maximum stress component: 1.5121147785243157e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [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 6.50933564e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.36905909e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.733951482301463, 1.7703061842279172e-32, -2.7535757051182155e-33], [7.469721717150138e-33, 4.733951482301463, 1.97488601353755e-17], [1.4575024158080578e-33, 1.974886013537549e-17, 4.733951482301463]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.94501524e-32 -9.72507618e-33 -9.72507618e-33] [ 1.83394222e-65 9.72507618e-33 9.72507618e-33] [-9.72507618e-33 -3.89003047e-32 -1.45876143e-32] [ 9.72507618e-33 3.89003047e-32 1.45876143e-32] [-9.72507618e-33 -9.72507618e-33 -1.94501524e-32] [ 9.72507618e-33 9.72507618e-33 4.05705825e-50]] stress = [ 1.51211478e-10 1.51211478e-10 1.51211478e-10 -1.18788160e-28 -5.50012873e-34 4.02823367e-51] energy per atom = -3.9501345817900373 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 15:19:55 -20.902124 3.076831 BFGS: 1 15:19:55 -21.312404 3.149750 BFGS: 2 15:19:55 -21.792068 3.247157 BFGS: 3 15:19:55 -22.286417 3.341830 BFGS: 4 15:19:55 -22.795890 3.468256 BFGS: 5 15:19:55 -23.332367 3.697685 BFGS: 6 15:19:55 -23.905909 3.942296 BFGS: 7 15:19:55 -24.510892 4.104922 BFGS: 8 15:19:55 -25.131003 4.141798 BFGS: 9 15:19:56 -25.747492 4.060525 BFGS: 10 15:19:56 -26.344878 3.893820 BFGS: 11 15:19:56 -26.913297 3.680319 BFGS: 12 15:19:56 -27.448284 3.452446 BFGS: 13 15:19:56 -27.949412 3.231687 BFGS: 14 15:19:56 -28.419410 3.049016 BFGS: 15 15:19:56 -28.869187 2.961194 BFGS: 16 15:19:56 -29.309696 2.912067 BFGS: 17 15:19:56 -29.741222 2.832320 BFGS: 18 15:19:56 -30.155996 2.686118 BFGS: 19 15:19:56 -30.544361 2.486609 BFGS: 20 15:19:56 -30.900253 2.240210 BFGS: 21 15:19:56 -31.205762 1.794937 BFGS: 22 15:19:56 -31.431888 1.215261 BFGS: 23 15:19:56 -31.565382 0.550317 BFGS: 24 15:19:56 -31.600867 0.039141 BFGS: 25 15:19:56 -31.601074 0.004560 BFGS: 26 15:19:56 -31.601077 0.000051 BFGS: 27 15:19:56 -31.601077 0.000000 BFGS: 28 15:19:56 -31.601077 0.000000 Minimization converged after 28 steps. Maximum force component: 1.9450152351463048e-32 eV/Angstrom Maximum stress component: 6.860581011410539e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 3.25466782e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.25466782e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [8.21572581e-36 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.733951482149627, -1.3479806969283733e-32, 2.619073055488897e-32], [-6.16775493892958e-33, 4.733951482149627, 1.7344339871853817e-17], [-2.5235948337159436e-32, 1.734433987185383e-17, 4.733951482149627]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.94501524e-32 -9.72507618e-33 9.72507618e-33] [ 1.90058623e-65 -1.45876143e-32 -5.34463736e-50] [ 4.86253809e-33 -1.78154579e-50 -4.86253809e-33] [ 5.80273531e-67 1.94501524e-32 -4.86253809e-33] [-9.72507618e-33 9.72507618e-33 -1.94501524e-32] [-1.70188833e-32 -9.72507618e-33 -3.56309158e-50]] stress = [ 6.86058101e-14 6.86058101e-14 6.86058101e-14 -1.97289418e-31 6.67543569e-62 -1.78750417e-62] energy per atom = -3.950134581790027 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0