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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:17:03 -58.816360 42.204714 BFGS: 1 15:17:03 -64.701747 36.371210 BFGS: 2 15:17:03 -69.757397 31.131399 BFGS: 3 15:17:03 -74.067950 26.427435 BFGS: 4 15:17:03 -77.709805 22.207194 BFGS: 5 15:17:03 -80.751937 18.423684 BFGS: 6 15:17:03 -83.257732 15.051609 BFGS: 7 15:17:03 -85.284921 12.052071 BFGS: 8 15:17:03 -86.885432 9.355710 BFGS: 9 15:17:03 -88.103565 6.932069 BFGS: 10 15:17:03 -88.978170 4.770871 BFGS: 11 15:17:03 -89.546673 2.846689 BFGS: 12 15:17:03 -89.842875 1.136545 BFGS: 13 15:17:04 -89.904229 0.108103 BFGS: 14 15:17:04 -89.904819 0.004724 BFGS: 15 15:17:04 -89.904820 0.000021 BFGS: 16 15:17:04 -89.904820 0.000000 Minimization converged after 16 steps. Maximum force component: 3.248382288429465e-31 eV/Angstrom Maximum stress component: 2.9201591240474677e-10 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 2.14365667e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 3.11804606e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [7.16894821e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.941376509238033, 1.6825311428839993e-32, 8.455792688744267e-33], [1.8224603359299004e-32, 4.941376509238033, 1.2487892987846994e-18], [-5.3151257713564254e-33, 1.2487892987847063e-18, 4.941376509238033]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.24838229e-31 1.62419114e-31 -8.12095572e-32] [ 8.73519777e-65 -2.05233553e-50 -8.12095572e-32] [-8.12095572e-32 -1.62419114e-31 1.62419114e-31] [-8.12095572e-32 -1.62419114e-31 -4.10467107e-50] [ 1.62419114e-31 -8.12095572e-32 -3.24838229e-31] [ 8.12095572e-32 -8.12095572e-32 2.43628672e-31]] stress = [-2.92015912e-10 -2.92015912e-10 -2.92015912e-10 -6.78620237e-27 -1.34614952e-33 -4.36204868e-50] energy per atom = -11.238102506138324 =============================================== ==== 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 15:17:05 -66.498889 11.341406 BFGS: 1 15:17:05 -68.205291 11.405242 BFGS: 2 15:17:05 -69.918897 11.443375 BFGS: 3 15:17:05 -71.635117 11.432318 BFGS: 4 15:17:05 -73.348903 11.402904 BFGS: 5 15:17:05 -75.052755 11.329996 BFGS: 6 15:17:05 -76.740301 11.159608 BFGS: 7 15:17:05 -78.397102 10.918462 BFGS: 8 15:17:06 -80.011794 10.596357 BFGS: 9 15:17:06 -81.571388 10.181786 BFGS: 10 15:17:06 -83.061060 9.661772 BFGS: 11 15:17:06 -84.463919 9.021681 BFGS: 12 15:17:06 -85.760739 8.245007 BFGS: 13 15:17:06 -86.929665 7.313134 BFGS: 14 15:17:06 -87.945874 6.205060 BFGS: 15 15:17:06 -88.785735 4.928135 BFGS: 16 15:17:06 -89.417958 3.436446 BFGS: 17 15:17:06 -89.802756 1.648706 BFGS: 18 15:17:06 -89.902747 0.246478 BFGS: 19 15:17:06 -89.904811 0.016292 BFGS: 20 15:17:06 -89.904820 0.000135 BFGS: 21 15:17:06 -89.904820 0.000000 BFGS: 22 15:17:06 -89.904820 0.000000 Minimization converged after 22 steps. Maximum force component: 6.496764576963097e-31 eV/Angstrom Maximum stress component: 2.179444890772071e-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 9.02071431e-36 5.00000000e-01] [7.50000000e-01 1.02387011e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.21798674e-35] [5.40727371e-37 5.00000000e-01 2.50000000e-01] [3.60484934e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.941376509317261, 4.7414954262098506e-33, 1.3597553637801746e-33], [9.810479769592663e-33, 4.941376509317261, -2.3424538599332388e-21], [-1.3598293787364844e-33, -2.3424538599336063e-21, 4.941376509317261]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.49676458e-31 -2.40608108e-54 5.07559733e-33] [-6.49676458e-31 1.01511947e-32 -5.07559733e-33] [ 1.26889933e-32 -3.24838229e-31 1.53989189e-52] [ 6.42131797e-64 3.24838229e-31 1.01511947e-32] [ 1.04508457e-64 7.61339599e-33 -3.24838229e-31] [ 7.61339599e-33 -5.07559733e-33 3.24838229e-31]] stress = [ 2.17944489e-14 2.17944489e-14 2.17944489e-14 1.50932699e-35 -1.68268689e-34 -4.67289916e-56] energy per atom = -11.238102506137897 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0