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 14:26:09 -33.556335 0.1943 BFGS: 1 14:26:09 -33.557888 0.1785 BFGS: 2 14:26:09 -33.566422 0.0042 BFGS: 3 14:26:09 -33.566427 0.0001 BFGS: 4 14:26:09 -33.566427 0.0000 BFGS: 5 14:26:09 -33.566427 0.0000 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 14:26:11 -22.596917 3.4214 BFGS: 1 14:26:11 -23.100089 3.4409 BFGS: 2 14:26:11 -23.617420 3.4561 BFGS: 3 14:26:11 -24.136648 3.4661 BFGS: 4 14:26:11 -24.656962 3.4705 BFGS: 5 14:26:11 -25.177477 3.4687 BFGS: 6 14:26:11 -25.697226 3.4602 BFGS: 7 14:26:11 -26.215161 3.4444 BFGS: 8 14:26:11 -26.730143 3.4207 BFGS: 9 14:26:11 -27.240938 3.3884 BFGS: 10 14:26:11 -27.746210 3.3469 BFGS: 11 14:26:11 -28.244514 3.2954 BFGS: 12 14:26:11 -28.734293 3.2331 BFGS: 13 14:26:11 -29.213865 3.1592 BFGS: 14 14:26:11 -29.681421 3.0727 BFGS: 15 14:26:11 -30.135011 2.9728 BFGS: 16 14:26:11 -30.572541 2.8584 BFGS: 17 14:26:11 -30.991762 2.7285 BFGS: 18 14:26:11 -31.390259 2.5819 BFGS: 19 14:26:11 -31.765441 2.4174 BFGS: 20 14:26:11 -32.114535 2.2338 BFGS: 21 14:26:11 -32.434569 2.0297 BFGS: 22 14:26:11 -32.722362 1.8037 BFGS: 23 14:26:11 -32.974514 1.5543 BFGS: 24 14:26:11 -33.187389 1.2798 BFGS: 25 14:26:11 -33.357104 0.9785 BFGS: 26 14:26:11 -33.479513 0.6487 BFGS: 27 14:26:11 -33.550191 0.2884 BFGS: 28 14:26:11 -33.566326 0.0233 BFGS: 29 14:26:11 -33.566427 0.0007 BFGS: 30 14:26:11 -33.566427 0.0000 BFGS: 31 14:26:11 -33.566427 0.0000 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