element(s): ['K'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7492', '1.8014613', '1.4161543', '0.65848443'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_K__MO_202712315930_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['K'] representative atom coordinates = [[0. 0.65848443 0.25 ]] spacegroup = 63 cell = [[4.7492, 0, 0], [0, 8.5555, 0], [0, 0, 6.7256]] ========================================= Step Time Energy fmax BFGS: 0 09:41:17 -3.618573 0.272555 BFGS: 1 09:41:17 -3.619646 0.269945 BFGS: 2 09:41:17 -3.632584 0.237042 BFGS: 3 09:41:17 -3.644000 0.205145 BFGS: 4 09:41:17 -3.653955 0.175099 BFGS: 5 09:41:17 -3.662578 0.148049 BFGS: 6 09:41:17 -3.669903 0.119218 BFGS: 7 09:41:17 -3.675931 0.091708 BFGS: 8 09:41:18 -3.680698 0.085505 BFGS: 9 09:41:18 -3.684191 0.090428 BFGS: 10 09:41:18 -3.686496 0.093807 BFGS: 11 09:41:18 -3.687684 0.095837 BFGS: 12 09:41:18 -3.688015 0.095347 BFGS: 13 09:41:18 -3.688483 0.092487 BFGS: 14 09:41:18 -3.689781 0.081079 BFGS: 15 09:41:18 -3.691652 0.062304 BFGS: 16 09:41:18 -3.694516 0.037515 BFGS: 17 09:41:18 -3.695708 0.015758 BFGS: 18 09:41:18 -3.695901 0.014618 BFGS: 19 09:41:18 -3.695909 0.012876 BFGS: 20 09:41:18 -3.695915 0.011947 BFGS: 21 09:41:18 -3.695940 0.010483 BFGS: 22 09:41:18 -3.695989 0.011270 BFGS: 23 09:41:18 -3.696084 0.010466 BFGS: 24 09:41:18 -3.696153 0.007343 BFGS: 25 09:41:18 -3.696213 0.004679 BFGS: 26 09:41:18 -3.696219 0.004673 BFGS: 27 09:41:18 -3.696212 0.004635 BFGS: 28 09:41:18 -3.696225 0.004547 BFGS: 29 09:41:18 -3.696227 0.004535 BFGS: 30 09:41:18 -3.696263 0.004226 BFGS: 31 09:41:18 -3.696315 0.008087 BFGS: 32 09:41:18 -3.696375 0.007752 BFGS: 33 09:41:18 -3.696661 0.002125 BFGS: 34 09:41:18 -3.696679 0.000682 BFGS: 35 09:41:18 -3.696681 0.000185 BFGS: 36 09:41:18 -3.696681 0.000025 BFGS: 37 09:41:18 -3.696681 0.000001 BFGS: 38 09:41:18 -3.696681 0.000000 BFGS: 39 09:41:18 -3.696681 0.000000 Minimization converged after 39 steps. Maximum force component: 4.018693583089463e-10 eV/Angstrom Maximum stress component: 4.945204779565296e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K'] basis = [[7.31745233e-36 6.66666666e-01 2.50000000e-01] [6.95618136e-36 3.33333334e-01 7.50000000e-01] [5.00000000e-01 1.66666666e-01 2.50000000e-01] [5.00000000e-01 8.33333334e-01 7.50000000e-01]] cellpar = Cell([[4.657469077578254, 6.4571206080022606e-37, 0.0], [-3.263166508539526e-36, 8.066973072738232, 0.0], [0.0, 0.0, 7.608756228450883]]) forces = [[-8.96995916e-34 4.01869358e-10 2.34462903e-32] [ 1.62559937e-46 -4.01869358e-10 -2.34462903e-32] [-1.79399183e-33 4.01869358e-10 2.34462903e-32] [-1.17029936e-33 -4.01869358e-10 -2.34462903e-32]] stress = [3.96161251e-11 1.27391444e-11 4.94520478e-11 0.00000000e+00 0.00000000e+00 8.20162448e-35] energy per atom = -0.9241701674683586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.