element(s): ['Ge'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7441'] model name: SW_DingAndersen_1986_Ge__MO_775478537242_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.7441, 0, 0], [0, 5.7441, 0], [0, 0, 5.7441]] ========================================= Step Time Energy fmax BFGS: 0 15:25:02 -30.779101 0.525727 BFGS: 1 15:25:02 -30.790609 0.495732 BFGS: 2 15:25:02 -30.849766 0.291793 BFGS: 3 15:25:02 -30.877767 0.080263 BFGS: 4 15:25:02 -30.879999 0.002049 BFGS: 5 15:25:02 -30.880000 0.000014 BFGS: 6 15:25:02 -30.880000 0.000000 Minimization converged after 6 steps. Maximum force component: 2.0034799666515675e-31 eV/Angstrom Maximum stress component: 1.0454058079048846e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75] [0.25 0.25 0.25] [0.25 0.75 0.75] [0.75 0.75 0.25]] cellpar = Cell([[5.653621052707823, -4.2961724465345517e-38, -5.029576444299214e-38], [-3.3156348363368004e-37, 5.653621052707823, 4.52950216330032e-25], [7.003830605797247e-37, 4.529502163186745e-25, 5.653621052707823]]) forces = [[-6.96862597e-32 1.16143766e-31 1.74215649e-32] [-6.84966051e-69 1.04529390e-31 -5.80718831e-33] [-2.32287532e-32 3.48431299e-32 4.06503182e-32] [-3.48431299e-32 -1.45179708e-31 6.38790714e-32] [ 1.04529390e-31 9.29150129e-32 -1.30769488e-31] [ 2.00347997e-31 -1.27758143e-31 4.64575065e-32] [ 1.74215649e-32 5.22646948e-32 -1.16143766e-32] [ 1.39372519e-31 1.74215649e-31 1.16143766e-32]] stress = [ 1.04540581e-10 1.04540581e-10 1.04540581e-10 2.22621721e-26 -2.57084450e-34 -1.15134201e-49] energy per atom = -3.8599999999263575 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR(@kim_property_modify): input value "Diamond" doesn't meet the format specification. An integer equal to or greater than 1 or integer indices range of "start:stop". No parameter sets in this group successfully added a property instance. Skipping this group.