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 17:43:41 -29.923522 0.180096 BFGS: 1 17:43:41 -29.924857 0.165787 BFGS: 2 17:43:41 -29.932397 0.004103 BFGS: 3 17:43:41 -29.932402 0.000097 BFGS: 4 17:43:41 -29.932402 0.000000 BFGS: 5 17:43:41 -29.932402 0.000000 Minimization converged after 5 steps. Maximum force component: 2.2659877195338573e-31 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 = [[0.00000000e+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 3.27380958e-37] [5.00000000e-01 7.50000000e-01 1.30952383e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [6.12236641e-41 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.595969108443025, -4.3584633909810515e-33, 1.54048255703133e-34], [-4.47020120768902e-33, 4.595969108443025, 4.1951198290226085e-20], [3.2015588503202348e-34, 4.19511982902253e-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 3.44725628e-52 3.77664620e-32] [ 3.67329893e-65 -3.77664620e-32 -3.44725628e-52] [ 3.77664620e-32 1.51065848e-31 1.37890251e-51] [ 1.07568151e-64 -1.13299386e-31 -3.77664620e-32] [-3.41021720e-65 3.77664620e-32 3.77664620e-32] [-3.77664620e-32 2.06835377e-51 2.26598772e-31]] stress = [-6.86442020e-14 -6.86442020e-14 -6.86442020e-14 -1.57904012e-30 -7.78045498e-34 -1.77327194e-50] 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 17:43:45 -19.925310 3.016946 BFGS: 1 17:43:45 -20.316769 3.037758 BFGS: 2 17:43:45 -20.774027 3.058352 BFGS: 3 17:43:45 -21.234064 3.074731 BFGS: 4 17:43:45 -21.696309 3.087142 BFGS: 5 17:43:45 -22.160005 3.095744 BFGS: 6 17:43:45 -22.624527 3.096886 BFGS: 7 17:43:45 -23.088862 3.093180 BFGS: 8 17:43:45 -23.552045 3.081408 BFGS: 9 17:43:45 -24.012911 3.062167 BFGS: 10 17:43:45 -24.470324 3.035671 BFGS: 11 17:43:45 -24.923073 2.999424 BFGS: 12 17:43:45 -25.369665 2.953447 BFGS: 13 17:43:45 -25.808577 2.896866 BFGS: 14 17:43:45 -26.238148 2.828742 BFGS: 15 17:43:45 -26.656572 2.748066 BFGS: 16 17:43:45 -27.061925 2.654474 BFGS: 17 17:43:45 -27.452112 2.547541 BFGS: 18 17:43:45 -27.825086 2.422676 BFGS: 19 17:43:45 -28.178341 2.283477 BFGS: 20 17:43:45 -28.509053 2.122759 BFGS: 21 17:43:45 -28.814153 1.941722 BFGS: 22 17:43:45 -29.090471 1.738709 BFGS: 23 17:43:45 -29.334578 1.511944 BFGS: 24 17:43:45 -29.542771 1.259518 BFGS: 25 17:43:45 -29.711048 0.979384 BFGS: 26 17:43:45 -29.835091 0.669344 BFGS: 27 17:43:46 -29.910337 0.329373 BFGS: 28 17:43:46 -29.932205 0.032063 BFGS: 29 17:43:46 -29.932401 0.001627 BFGS: 30 17:43:46 -29.932402 0.000006 BFGS: 31 17:43:46 -29.932402 0.000000 Minimization converged after 31 steps. Maximum force component: 5.66496929869769e-32 eV/Angstrom Maximum stress component: 8.512284206041465e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 4.19047626e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [2.58804673e-34 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.595969108331916, -8.385721006566234e-33, 1.0448507951282597e-32], [-5.851483802549647e-32, 4.595969108331916, 4.635706450473688e-18], [-8.216161672492738e-33, 4.635706450473721e-18, 4.595969108331916]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.90100969e-33 4.72080775e-32 -5.66496930e-32] [-7.08121162e-33 -3.77664620e-32 1.88832310e-32] [-1.88832310e-32 -9.44161550e-33 1.88832310e-32] [ 9.26302373e-66 5.90100969e-33 -4.72080775e-32] [ 9.44161550e-33 -5.66496930e-32 -8.85151453e-33] [-5.66496930e-32 1.88832310e-32 4.72080775e-33]] stress = [-8.51228421e-11 -8.51228421e-11 -8.51228421e-11 -5.66327056e-28 -5.10592358e-34 -1.80590935e-51] energy per atom = -3.741550226831214 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0