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_1959HighCutoff_K__MO_836927321152_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 09:41:18 -3.693256 0.251037 BFGS: 1 09:41:18 -3.694212 0.248925 BFGS: 2 09:41:18 -3.706839 0.220221 BFGS: 3 09:41:18 -3.718154 0.191797 BFGS: 4 09:41:18 -3.728171 0.164023 BFGS: 5 09:41:18 -3.736897 0.136405 BFGS: 6 09:41:18 -3.744333 0.109322 BFGS: 7 09:41:18 -3.750498 0.083164 BFGS: 8 09:41:18 -3.755401 0.082359 BFGS: 9 09:41:18 -3.759057 0.083733 BFGS: 10 09:41:18 -3.761471 0.083651 BFGS: 11 09:41:18 -3.762675 0.081891 BFGS: 12 09:41:18 -3.762918 0.079991 BFGS: 13 09:41:18 -3.763157 0.077362 BFGS: 14 09:41:18 -3.764026 0.066055 BFGS: 15 09:41:18 -3.765332 0.046540 BFGS: 16 09:41:18 -3.766943 0.030508 BFGS: 17 09:41:18 -3.767734 0.018762 BFGS: 18 09:41:18 -3.767861 0.015934 BFGS: 19 09:41:18 -3.767869 0.014467 BFGS: 20 09:41:18 -3.767877 0.013327 BFGS: 21 09:41:18 -3.767901 0.010601 BFGS: 22 09:41:18 -3.767950 0.011093 BFGS: 23 09:41:18 -3.768039 0.010986 BFGS: 24 09:41:18 -3.768139 0.007011 BFGS: 25 09:41:18 -3.768192 0.005035 BFGS: 26 09:41:18 -3.768203 0.004783 BFGS: 27 09:41:18 -3.768205 0.004710 BFGS: 28 09:41:18 -3.768209 0.004607 BFGS: 29 09:41:18 -3.768218 0.004390 BFGS: 30 09:41:18 -3.768241 0.003972 BFGS: 31 09:41:18 -3.768295 0.006926 BFGS: 32 09:41:18 -3.768400 0.010427 BFGS: 33 09:41:18 -3.768546 0.010709 BFGS: 34 09:41:18 -3.768654 0.006382 BFGS: 35 09:41:18 -3.768685 0.001716 BFGS: 36 09:41:18 -3.768688 0.000235 BFGS: 37 09:41:18 -3.768688 0.000015 BFGS: 38 09:41:18 -3.768688 0.000007 BFGS: 39 09:41:18 -3.768688 0.000000 BFGS: 40 09:41:18 -3.768688 0.000000 Minimization converged after 40 steps. Maximum force component: 3.0524627737076664e-09 eV/Angstrom Maximum stress component: 7.828442331088348e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K'] basis = [[3.24436441e-36 6.66666663e-01 2.50000000e-01] [4.42432426e-36 3.33333337e-01 7.50000000e-01] [5.00000000e-01 1.66666663e-01 2.50000000e-01] [5.00000000e-01 8.33333337e-01 7.50000000e-01]] cellpar = Cell([[4.632818774208211, -2.2386085533856457e-37, 0.0], [-2.405384581454393e-36, 8.02427751685877, 0.0], [0.0, 0.0, 7.573182782004588]]) forces = [[ 1.11531055e-34 3.05246277e-09 0.00000000e+00] [-2.23062110e-34 -3.05246277e-09 0.00000000e+00] [-9.15016570e-46 3.05246277e-09 -1.16683356e-32] [ 9.15016570e-46 -3.05246277e-09 0.00000000e+00]] stress = [ 7.82844233e-11 -5.56471557e-11 -3.10762221e-11 0.00000000e+00 0.00000000e+00 4.14456753e-35] energy per atom = -0.9421719880942168 =============================================== 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.