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: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004 ==== 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 15:19:52 -29.923522 0.180096 BFGS: 1 15:19:52 -29.924857 0.165787 BFGS: 2 15:19:52 -29.932397 0.004103 BFGS: 3 15:19:52 -29.932402 0.000097 BFGS: 4 15:19:52 -29.932402 0.000000 BFGS: 5 15:19:52 -29.932402 0.000000 Minimization converged after 5 steps. Maximum force component: 7.55329239844619e-32 eV/Angstrom Maximum stress component: 6.864420196666539e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.595969108443025, -3.464307398882782e-33, 2.6161391922853306e-33], [7.277474944190273e-33, 4.595969108443025, 4.3488681211989746e-20], [-2.4577589835057645e-33, 4.3488681211991046e-20, 4.595969108443025]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.77664620e-32 3.57359588e-52 3.77664620e-32] [-5.98012028e-65 -3.77664620e-32 -3.57359588e-52] [ 3.77664620e-32 -2.84672570e-65 2.14976035e-65] [ 2.01961456e-65 -3.57359588e-52 -3.77664620e-32] [ 3.96050572e-65 3.77664620e-32 3.77664620e-32] [-3.77664620e-32 -7.14719176e-52 -7.55329240e-32]] stress = [-6.86442020e-14 -6.86442020e-14 -6.86442020e-14 4.28879188e-31 -7.78045498e-34 9.19489141e-51] energy per atom = -3.7415502268312695 =============================================== ==== 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 15:19:54 -19.925310 3.016946 BFGS: 1 15:19:54 -20.316769 3.037758 BFGS: 2 15:19:54 -20.774027 3.058352 BFGS: 3 15:19:54 -21.234064 3.074731 BFGS: 4 15:19:54 -21.696309 3.087142 BFGS: 5 15:19:54 -22.160005 3.095744 BFGS: 6 15:19:54 -22.624527 3.096886 BFGS: 7 15:19:54 -23.088862 3.093180 BFGS: 8 15:19:54 -23.552045 3.081408 BFGS: 9 15:19:54 -24.012911 3.062167 BFGS: 10 15:19:54 -24.470324 3.035671 BFGS: 11 15:19:54 -24.923073 2.999424 BFGS: 12 15:19:54 -25.369665 2.953447 BFGS: 13 15:19:54 -25.808577 2.896866 BFGS: 14 15:19:54 -26.238148 2.828742 BFGS: 15 15:19:54 -26.656572 2.748066 BFGS: 16 15:19:54 -27.061925 2.654474 BFGS: 17 15:19:54 -27.452112 2.547541 BFGS: 18 15:19:54 -27.825086 2.422676 BFGS: 19 15:19:54 -28.178341 2.283477 BFGS: 20 15:19:54 -28.509053 2.122759 BFGS: 21 15:19:54 -28.814153 1.941722 BFGS: 22 15:19:54 -29.090471 1.738709 BFGS: 23 15:19:54 -29.334578 1.511944 BFGS: 24 15:19:54 -29.542771 1.259518 BFGS: 25 15:19:54 -29.711048 0.979384 BFGS: 26 15:19:54 -29.835091 0.669344 BFGS: 27 15:19:54 -29.910337 0.329373 BFGS: 28 15:19:54 -29.932205 0.032063 BFGS: 29 15:19:54 -29.932401 0.001627 BFGS: 30 15:19:54 -29.932402 0.000006 BFGS: 31 15:19:54 -29.932402 0.000000 Minimization converged after 31 steps. Maximum force component: 1.510658479652718e-31 eV/Angstrom Maximum stress component: 8.512145447714136e-11 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 6.70476202e-34 5.00000000e-01] [7.50000000e-01 2.01142861e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 6.70476202e-34] [5.00000000e-01 7.50000000e-01 1.34095240e-33] [2.78102372e-36 5.00000000e-01 2.50000000e-01] [1.46349047e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.595969108331918, -4.7595764047135144e-32, -2.0585086117237376e-32], [-1.5801613543512953e-32, 4.595969108331918, -3.452692265783815e-17], [5.833219269703604e-33, -3.4526922657838146e-17, 4.595969108331918]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.51065848e-31 1.41859060e-49 -1.88832310e-32] [ 4.09566486e-65 -1.88832310e-32 -1.88832310e-32] [-1.88832310e-32 7.55329240e-32 -5.67436239e-49] [-1.88832310e-32 -7.55329240e-32 -1.88832310e-32] [ 2.56656585e-64 -1.88832310e-32 1.51065848e-31] [-1.88832310e-32 -1.88832310e-32 -1.51065848e-31]] stress = [-8.51214545e-11 -8.51214545e-11 -8.51214545e-11 1.43301656e-27 9.72556873e-35 -3.16027928e-51] energy per atom = -3.741550226831215 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0