element(s): ['Na'] AFLOW prototype label: A_hP4_194_ac Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.463', '1.4525207'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.463, 0, 0], [-2.2315, 3.8650713770899, 0], [0, 0, 6.4826]] ========================================= Step Time Energy fmax BFGS: 0 15:28:27 -2.437868 1.223177 BFGS: 1 15:28:27 -2.483625 1.181554 BFGS: 2 15:28:27 -2.605195 1.072325 BFGS: 3 15:28:27 -2.713959 0.968620 BFGS: 4 15:28:27 -2.811510 0.882317 BFGS: 5 15:28:27 -2.900394 0.820158 BFGS: 6 15:28:27 -2.980731 0.734499 BFGS: 7 15:28:27 -3.052325 0.676170 BFGS: 8 15:28:27 -3.117534 0.621642 BFGS: 9 15:28:27 -3.175828 0.562801 BFGS: 10 15:28:27 -3.226879 0.500869 BFGS: 11 15:28:27 -3.270496 0.438251 BFGS: 12 15:28:27 -3.307336 0.380628 BFGS: 13 15:28:27 -3.338023 0.327089 BFGS: 14 15:28:27 -3.363329 0.288391 BFGS: 15 15:28:27 -3.383663 0.250032 BFGS: 16 15:28:27 -3.399281 0.218635 BFGS: 17 15:28:27 -3.411118 0.177803 BFGS: 18 15:28:27 -3.418709 0.140358 BFGS: 19 15:28:27 -3.423635 0.121385 BFGS: 20 15:28:27 -3.426775 0.100559 BFGS: 21 15:28:27 -3.427408 0.082363 BFGS: 22 15:28:27 -3.427718 0.080886 BFGS: 23 15:28:27 -3.432387 0.080780 BFGS: 24 15:28:27 -3.437627 0.088241 BFGS: 25 15:28:27 -3.443281 0.094327 BFGS: 26 15:28:27 -3.449229 0.099644 BFGS: 27 15:28:27 -3.455336 0.104646 BFGS: 28 15:28:27 -3.461703 0.109237 BFGS: 29 15:28:27 -3.468702 0.126205 BFGS: 30 15:28:27 -3.477500 0.127911 BFGS: 31 15:28:27 -3.486700 0.129901 BFGS: 32 15:28:27 -3.496293 0.131555 BFGS: 33 15:28:28 -3.506652 0.132061 BFGS: 34 15:28:28 -3.517422 0.144401 BFGS: 35 15:28:28 -3.529777 0.143987 BFGS: 36 15:28:28 -3.542277 0.143410 BFGS: 37 15:28:28 -3.554896 0.142667 BFGS: 38 15:28:28 -3.568114 0.149062 BFGS: 39 15:28:28 -3.582099 0.147507 BFGS: 40 15:28:28 -3.596059 0.145846 BFGS: 41 15:28:28 -3.610081 0.151720 BFGS: 42 15:28:28 -3.624998 0.149189 BFGS: 43 15:28:28 -3.639675 0.146660 BFGS: 44 15:28:28 -3.654087 0.144158 BFGS: 45 15:28:28 -3.668465 0.145154 BFGS: 46 15:28:28 -3.682851 0.155124 BFGS: 47 15:28:28 -3.699531 0.150582 BFGS: 48 15:28:28 -3.715626 0.153926 BFGS: 49 15:28:28 -3.731241 0.156429 BFGS: 50 15:28:28 -3.746414 0.158191 BFGS: 51 15:28:28 -3.761157 0.159273 BFGS: 52 15:28:28 -3.775585 0.158356 BFGS: 53 15:28:28 -3.790053 0.158751 BFGS: 54 15:28:28 -3.804038 0.157763 BFGS: 55 15:28:28 -3.819245 0.166414 BFGS: 56 15:28:28 -3.834006 0.164183 BFGS: 57 15:28:28 -3.848344 0.163074 BFGS: 58 15:28:28 -3.861985 0.161376 BFGS: 59 15:28:28 -3.874899 0.159085 BFGS: 60 15:28:28 -3.887057 0.156203 BFGS: 61 15:28:28 -3.898438 0.152732 BFGS: 62 15:28:28 -3.909348 0.157229 BFGS: 63 15:28:28 -3.919510 0.152005 BFGS: 64 15:28:28 -3.929121 0.146273 BFGS: 65 15:28:28 -3.938073 0.140340 BFGS: 66 15:28:28 -3.946188 0.133889 BFGS: 67 15:28:28 -3.953565 0.125422 BFGS: 68 15:28:28 -3.960341 0.130073 BFGS: 69 15:28:28 -3.966629 0.121872 BFGS: 70 15:28:28 -3.972167 0.113223 BFGS: 71 15:28:28 -3.976995 0.104140 BFGS: 72 15:28:28 -3.981525 0.093845 BFGS: 73 15:28:28 -3.985781 0.084432 BFGS: 74 15:28:28 -3.989311 0.075132 BFGS: 75 15:28:28 -3.992135 0.065444 BFGS: 76 15:28:28 -3.994327 0.055356 BFGS: 77 15:28:28 -3.995985 0.049446 BFGS: 78 15:28:28 -3.997409 0.057819 BFGS: 79 15:28:28 -3.998679 0.061556 BFGS: 80 15:28:28 -3.999664 0.061683 BFGS: 81 15:28:28 -4.000564 0.055535 BFGS: 82 15:28:28 -4.001480 0.040198 BFGS: 83 15:28:28 -4.002280 0.017362 BFGS: 84 15:28:28 -4.002606 0.004331 BFGS: 85 15:28:28 -4.002656 0.001059 BFGS: 86 15:28:28 -4.002658 0.000213 BFGS: 87 15:28:28 -4.002658 0.000018 BFGS: 88 15:28:28 -4.002658 0.000000 BFGS: 89 15:28:28 -4.002658 0.000000 Minimization converged after 89 steps. Maximum force component: 7.954953338652614e-32 eV/Angstrom Maximum stress component: 3.3239591850081624e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.08861978e-52 1.96456875e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.9273795451939026, -1.2347646397729497e-16, 2.9427914241229298e-36], [-1.9636897725969513, 3.4012104564412966, 5.473779680229329e-36], [4.669245836413267e-37, 8.993610951431603e-36, 12.907649759399096]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-8.06811506e-33 6.98719260e-33 -7.95495334e-32] [ 2.52128596e-33 -1.74679815e-33 -1.67770896e-69]] stress = [-7.06569129e-11 -7.06569129e-11 -3.32395919e-10 -4.41616708e-34 -1.16508339e-34 8.89850502e-27] energy per atom = -1.000664559383921 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0