element(s): ['Ge'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2619'] 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 = 225 cell = [[4.2619, 0, 0], [0, 4.2619, 0], [0, 0, 4.2619]] ========================================= Step Time Energy fmax BFGS: 0 15:24:59 -8.512653 11.193476 BFGS: 1 15:24:59 -9.887022 7.188760 BFGS: 2 15:24:59 -10.687715 3.552698 BFGS: 3 15:24:59 -10.972426 0.402522 BFGS: 4 15:25:00 -10.976473 0.030886 BFGS: 5 15:25:00 -10.976497 0.000326 BFGS: 6 15:25:00 -10.976497 0.000000 BFGS: 7 15:25:00 -10.976497 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1294939462569748e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.63114519e-35]] cellpar = Cell([[4.427709633771466, 1.1194650558346953e-32, -1.32600986002346e-33], [8.45576187419261e-33, 4.427709633771466, 4.093764949821797e-19], [-2.1686044149515243e-33, 4.0937649498218095e-19, 4.427709633771466]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.12949395e-13 -1.12949395e-13 -1.12949395e-13 -9.97261108e-31 1.96477225e-34 1.88987217e-51] energy per atom = -2.744124337212464 =============================================== 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 "Face-Centered Cubic" 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.