element(s): ['Cr', 'Ni'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8546'] model name: EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[6.8546, 0, 0], [0, 6.8546, 0], [0, 0, 6.8546]] ========================================= Step Time Energy fmax BFGS: 0 11:46:26 -91.474990 1.504427 BFGS: 1 11:46:27 -91.572096 1.507761 BFGS: 2 11:46:27 -91.798838 1.515448 BFGS: 3 11:46:27 -92.026720 1.522943 BFGS: 4 11:46:28 -92.255708 1.530184 BFGS: 5 11:46:28 -92.485762 1.537151 BFGS: 6 11:46:28 -92.716818 1.543357 BFGS: 7 11:46:28 -92.948695 1.548089 BFGS: 8 11:46:28 -93.181110 1.550148 BFGS: 9 11:46:28 -93.413542 1.548284 BFGS: 10 11:46:28 -93.645403 1.542574 BFGS: 11 11:46:28 -93.876128 1.533155 BFGS: 12 11:46:28 -94.105170 1.520148 BFGS: 13 11:46:28 -94.331999 1.503659 BFGS: 14 11:46:28 -94.556098 1.483734 BFGS: 15 11:46:28 -94.776915 1.459796 BFGS: 16 11:46:29 -94.993843 1.432014 BFGS: 17 11:46:29 -95.206349 1.400836 BFGS: 18 11:46:29 -95.413925 1.366281 BFGS: 19 11:46:29 -95.616065 1.328347 BFGS: 20 11:46:29 -95.812260 1.287015 BFGS: 21 11:46:29 -96.001998 1.242251 BFGS: 22 11:46:29 -96.184761 1.194011 BFGS: 23 11:46:29 -96.360025 1.142247 BFGS: 24 11:46:29 -96.527255 1.086839 BFGS: 25 11:46:29 -96.685867 1.027282 BFGS: 26 11:46:29 -96.835227 0.963471 BFGS: 27 11:46:29 -96.974695 0.895401 BFGS: 28 11:46:29 -97.103635 0.823083 BFGS: 29 11:46:29 -97.221409 0.746525 BFGS: 30 11:46:29 -97.327380 0.665723 BFGS: 31 11:46:29 -97.420915 0.580700 BFGS: 32 11:46:29 -97.501380 0.491479 BFGS: 33 11:46:29 -97.568149 0.398076 BFGS: 34 11:46:29 -97.620594 0.300501 BFGS: 35 11:46:29 -97.658091 0.198757 BFGS: 36 11:46:29 -97.680013 0.092838 BFGS: 37 11:46:29 -97.685925 0.003444 BFGS: 38 11:46:30 -97.685933 0.000056 BFGS: 39 11:46:30 -97.685933 0.000000 BFGS: 40 11:46:30 -97.685933 0.000000 Minimization converged after 40 steps. Maximum force component: 7.810426937293682e-31 eV/Angstrom Maximum stress component: 2.7655628474466592e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[2.12200403e-33 5.84522843e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.336571132863403, -6.82300765895976e-33, 1.4377197872997338e-32], [-1.4659597439234469e-33, 6.336571132863403, -1.1849050908619271e-17], [-1.003568166992548e-32, -1.1849050908619265e-17, 6.336571132863403]]) forces = [[ 1.56208539e-31 -3.64486590e-31 1.82243295e-31] [ 2.08278052e-31 1.82243295e-31 3.12417077e-31] [-1.30173782e-31 2.08278052e-31 1.56208539e-31] [ 1.04139026e-31 -1.82243295e-31 3.38451834e-31] [ 2.60347565e-31 -1.56208539e-31 -8.94944753e-32] [ 3.90521347e-32 1.56208539e-31 -5.20695129e-32] [ 1.17156404e-31 -2.53838875e-31 3.57977901e-32] [ 1.56208539e-31 -5.66255953e-31 -2.60347565e-31] [ 3.64486590e-31 -3.09162733e-31 -3.51469212e-31] [ 3.90521347e-32 2.47330186e-31 -2.08278052e-31] [ 5.20695129e-32 5.20695129e-32 -3.64486590e-31] [-6.50868911e-32 -2.08278052e-31 2.11532396e-32] [ 1.57610532e-65 -7.81042694e-31 1.04139026e-31] [ 1.30173782e-31 -4.68625616e-31 4.81642994e-31] [ 2.47330186e-31 -4.42590860e-31 1.30173782e-31] [ 5.20695129e-31 -1.04139026e-31 -3.64486590e-31] [ 7.51753593e-31 4.68625616e-31 -9.11216476e-32] [-5.20695129e-32 -4.81642994e-31 6.89921046e-31] [-4.16556103e-31 2.34312808e-31 -2.47330186e-31] [-2.47330186e-31 2.08278052e-31 -5.20695129e-32] [ 4.42590860e-31 -1.10647715e-31 -2.60347565e-31] [-7.76477249e-64 -2.08278052e-31 5.20695129e-31] [ 1.04139026e-31 1.82243295e-31 -3.97030036e-31] [ 3.38451834e-31 -2.08278052e-31 -4.42590860e-31]] stress = [-2.76556285e-14 -2.76556285e-14 -2.76556285e-14 -1.75857096e-30 2.44105415e-62 2.87787745e-63] energy per atom = -4.070247191878253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0