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_1959LowCutoff_K__MO_749732139672_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 16:37:59 -3.237835 0.3707 BFGS: 1 16:37:59 -3.239953 0.3655 BFGS: 2 16:37:59 -3.258290 0.3178 BFGS: 3 16:37:59 -3.273794 0.2729 BFGS: 4 16:37:59 -3.287041 0.2418 BFGS: 5 16:37:59 -3.298196 0.2067 BFGS: 6 16:37:59 -3.307144 0.1678 BFGS: 7 16:37:59 -3.313900 0.1310 BFGS: 8 16:37:59 -3.318691 0.1026 BFGS: 9 16:38:00 -3.322122 0.0890 BFGS: 10 16:38:00 -3.324259 0.1038 BFGS: 11 16:38:00 -3.325036 0.1128 BFGS: 12 16:38:00 -3.325546 0.1153 BFGS: 13 16:38:00 -3.327711 0.1139 BFGS: 14 16:38:00 -3.330413 0.1085 BFGS: 15 16:38:00 -3.334573 0.0883 BFGS: 16 16:38:00 -3.338847 0.0572 BFGS: 17 16:38:00 -3.341889 0.0285 BFGS: 18 16:38:00 -3.342536 0.0115 BFGS: 19 16:38:00 -3.342615 0.0053 BFGS: 20 16:38:00 -3.342616 0.0047 BFGS: 21 16:38:00 -3.342618 0.0043 BFGS: 22 16:38:00 -3.342624 0.0048 BFGS: 23 16:38:00 -3.342638 0.0054 BFGS: 24 16:38:00 -3.342668 0.0054 BFGS: 25 16:38:00 -3.342769 0.0125 BFGS: 26 16:38:00 -3.342914 0.0060 BFGS: 27 16:38:00 -3.343129 0.0045 BFGS: 28 16:38:00 -3.343160 0.0057 BFGS: 29 16:38:00 -3.343164 0.0053 BFGS: 30 16:38:00 -3.343167 0.0047 BFGS: 31 16:38:00 -3.343171 0.0050 BFGS: 32 16:38:00 -3.343180 0.0055 BFGS: 33 16:38:00 -3.343201 0.0058 BFGS: 34 16:38:00 -3.343245 0.0055 BFGS: 35 16:38:00 -3.343311 0.0054 BFGS: 36 16:38:00 -3.343367 0.0035 BFGS: 37 16:38:00 -3.343385 0.0010 BFGS: 38 16:38:00 -3.343387 0.0002 BFGS: 39 16:38:00 -3.343387 0.0000 BFGS: 40 16:38:00 -3.343387 0.0000 BFGS: 41 16:38:00 -3.343387 0.0000 BFGS: 42 16:38:00 -3.343387 0.0000 BFGS: 43 16:38:00 -3.343387 0.0000 Minimization converged after 43 steps. Maximum force component: 1.873127806697626e-10 eV/Angstrom Maximum stress component: 7.516627427727599e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K'] basis = [[0.00000000e+00 6.66666666e-01 2.50000000e-01] [7.67379774e-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([[4.770868053611932, -1.6206028224625958e-35, 0.0], [1.378641309561593e-34, 8.26338588724127, 0.0], [0.0, 0.0, 7.759705117635301]]) forces = [[-9.18835765e-34 1.87312781e-10 5.97785938e-33] [ 3.73277029e-34 -1.87312781e-10 -5.97785938e-33] [-1.14854471e-33 1.87312781e-10 2.98892969e-33] [-2.87136176e-34 -1.87312781e-10 -2.98892969e-33]] stress = [-7.51662743e-11 -4.79058731e-11 1.65572028e-12 0.00000000e+00 0.00000000e+00 3.90818427e-35] energy per atom = -0.8358467085337979 =============================================== 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.