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: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 ==== 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 01:26:09 -33.556335 0.194306 BFGS: 1 01:26:09 -33.557888 0.178508 BFGS: 2 01:26:09 -33.566422 0.004164 BFGS: 3 01:26:10 -33.566427 0.000092 BFGS: 4 01:26:10 -33.566427 0.000000 BFGS: 5 01:26:10 -33.566427 0.000000 Minimization converged after 5 steps. Maximum force component: 1.2276776870948899e-31 eV/Angstrom Maximum stress component: 4.819955766839983e-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 4.90964368e-37 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.06852730e-38] [5.00000000e-01 7.50000000e-01 6.95532854e-37] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.95583804e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.596971392785649, -1.2512830598687032e-32, 1.3127396991380108e-32], [3.5750884440192446e-33, 4.596971392785649, 1.2230269243916737e-21], [-3.524969537588754e-33, 1.2230269243970364e-21, 4.596971392785649]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.88873490e-32 -1.88873490e-32 1.88873490e-32] [-1.88873490e-32 3.77746981e-32 -3.77746981e-32] [ 5.66620471e-32 3.77746981e-32 -1.88873490e-32] [-3.77746981e-32 1.22767769e-31 2.83310235e-32] [-9.44367452e-33 1.88873490e-32 3.77746981e-32] [ 1.88873490e-32 -3.77746981e-32 1.13324094e-31]] stress = [-4.81995577e-14 -4.81995577e-14 -4.81995577e-14 5.95638754e-30 1.94426565e-34 -4.76672347e-50] energy per atom = -4.195803402682401 =============================================== ==== 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 01:26:33 -22.596917 3.421433 BFGS: 1 01:26:33 -23.100089 3.440861 BFGS: 2 01:26:33 -23.617420 3.456060 BFGS: 3 01:26:33 -24.136648 3.466085 BFGS: 4 01:26:33 -24.656962 3.470456 BFGS: 5 01:26:34 -25.177477 3.468663 BFGS: 6 01:26:34 -25.697226 3.460162 BFGS: 7 01:26:34 -26.215161 3.444374 BFGS: 8 01:26:34 -26.730143 3.420683 BFGS: 9 01:26:34 -27.240938 3.388431 BFGS: 10 01:26:35 -27.746210 3.346921 BFGS: 11 01:26:35 -28.244514 3.295410 BFGS: 12 01:26:35 -28.734293 3.233109 BFGS: 13 01:26:35 -29.213865 3.159179 BFGS: 14 01:26:35 -29.681421 3.072729 BFGS: 15 01:26:36 -30.135011 2.972813 BFGS: 16 01:26:36 -30.572541 2.858426 BFGS: 17 01:26:36 -30.991762 2.728502 BFGS: 18 01:26:36 -31.390259 2.581909 BFGS: 19 01:26:36 -31.765441 2.417446 BFGS: 20 01:26:37 -32.114535 2.233841 BFGS: 21 01:26:37 -32.434569 2.029743 BFGS: 22 01:26:37 -32.722362 1.803723 BFGS: 23 01:26:37 -32.974514 1.554263 BFGS: 24 01:26:37 -33.187389 1.279757 BFGS: 25 01:26:37 -33.357104 0.978504 BFGS: 26 01:26:38 -33.479513 0.648701 BFGS: 27 01:26:38 -33.550191 0.288441 BFGS: 28 01:26:38 -33.566326 0.023310 BFGS: 29 01:26:38 -33.566427 0.000744 BFGS: 30 01:26:38 -33.566427 0.000002 BFGS: 31 01:26:39 -33.566427 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5109879225742308e-31 eV/Angstrom Maximum stress component: 9.832671668942849e-12 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 3.35165008e-34 5.00000000e-01] [7.50000000e-01 2.09478130e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.37912521e-35] [5.00000000e-01 7.50000000e-01 5.02747513e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [9.04028624e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.59697139277319, -1.0199813666417315e-32, 4.818525198088483e-33], [-1.8894884716846135e-33, 4.59697139277319, -2.4504815613740374e-18], [-5.194976511232331e-33, -2.450481561374028e-18, 4.59697139277319]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.88873490e-32 1.88873490e-32 -3.77746981e-32] [ 4.07432857e-65 5.66620471e-32 -5.66620471e-32] [ 2.03808198e-65 -7.55493961e-32 9.44367452e-33] [ 3.77746981e-32 -5.66620471e-32 -3.77746981e-32] [-1.28066059e-64 -6.04090345e-50 1.13324094e-31] [-1.88873490e-32 3.77746981e-32 -1.51098792e-31]] stress = [-9.83267167e-12 -9.83267167e-12 -9.83267167e-12 1.04573946e-28 2.07465724e-60 -1.56029450e-60] energy per atom = -4.1958034026823965 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0