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 16:13:51 -2.437868 1.223177 BFGS: 1 16:13:51 -2.483625 1.181554 BFGS: 2 16:13:51 -2.605195 1.072325 BFGS: 3 16:13:51 -2.713959 0.968620 BFGS: 4 16:13:51 -2.811510 0.882317 BFGS: 5 16:13:51 -2.900394 0.820158 BFGS: 6 16:13:51 -2.980731 0.734499 BFGS: 7 16:13:51 -3.052325 0.676170 BFGS: 8 16:13:51 -3.117534 0.621642 BFGS: 9 16:13:51 -3.175828 0.562801 BFGS: 10 16:13:51 -3.226879 0.500869 BFGS: 11 16:13:51 -3.270496 0.438251 BFGS: 12 16:13:51 -3.307336 0.380628 BFGS: 13 16:13:51 -3.338023 0.327089 BFGS: 14 16:13:51 -3.363329 0.288391 BFGS: 15 16:13:51 -3.383663 0.250032 BFGS: 16 16:13:51 -3.399281 0.218635 BFGS: 17 16:13:51 -3.411118 0.177803 BFGS: 18 16:13:51 -3.418709 0.140358 BFGS: 19 16:13:51 -3.423635 0.121385 BFGS: 20 16:13:51 -3.426775 0.100559 BFGS: 21 16:13:51 -3.427408 0.082363 BFGS: 22 16:13:51 -3.427718 0.080886 BFGS: 23 16:13:51 -3.432387 0.080780 BFGS: 24 16:13:51 -3.437627 0.088241 BFGS: 25 16:13:51 -3.443281 0.094327 BFGS: 26 16:13:51 -3.449229 0.099644 BFGS: 27 16:13:51 -3.455336 0.104646 BFGS: 28 16:13:51 -3.461703 0.109237 BFGS: 29 16:13:51 -3.468702 0.126205 BFGS: 30 16:13:51 -3.477500 0.127911 BFGS: 31 16:13:51 -3.486700 0.129901 BFGS: 32 16:13:51 -3.496293 0.131555 BFGS: 33 16:13:51 -3.506652 0.132061 BFGS: 34 16:13:51 -3.517422 0.144401 BFGS: 35 16:13:51 -3.529777 0.143987 BFGS: 36 16:13:51 -3.542277 0.143410 BFGS: 37 16:13:51 -3.554896 0.142667 BFGS: 38 16:13:51 -3.568114 0.149062 BFGS: 39 16:13:51 -3.582099 0.147507 BFGS: 40 16:13:51 -3.596059 0.145846 BFGS: 41 16:13:51 -3.610081 0.151720 BFGS: 42 16:13:51 -3.624998 0.149189 BFGS: 43 16:13:51 -3.639675 0.146660 BFGS: 44 16:13:51 -3.654087 0.144158 BFGS: 45 16:13:51 -3.668465 0.145154 BFGS: 46 16:13:51 -3.682851 0.155124 BFGS: 47 16:13:51 -3.699531 0.150582 BFGS: 48 16:13:51 -3.715626 0.153926 BFGS: 49 16:13:51 -3.731241 0.156429 BFGS: 50 16:13:52 -3.746414 0.158191 BFGS: 51 16:13:52 -3.761157 0.159273 BFGS: 52 16:13:52 -3.775585 0.158356 BFGS: 53 16:13:52 -3.790053 0.158751 BFGS: 54 16:13:52 -3.804038 0.157763 BFGS: 55 16:13:52 -3.819245 0.166414 BFGS: 56 16:13:52 -3.834006 0.164183 BFGS: 57 16:13:52 -3.848344 0.163074 BFGS: 58 16:13:52 -3.861985 0.161376 BFGS: 59 16:13:52 -3.874899 0.159085 BFGS: 60 16:13:52 -3.887057 0.156203 BFGS: 61 16:13:52 -3.898438 0.152732 BFGS: 62 16:13:52 -3.909348 0.157229 BFGS: 63 16:13:52 -3.919510 0.152005 BFGS: 64 16:13:52 -3.929121 0.146273 BFGS: 65 16:13:52 -3.938073 0.140340 BFGS: 66 16:13:52 -3.946188 0.133889 BFGS: 67 16:13:52 -3.953565 0.125422 BFGS: 68 16:13:52 -3.960341 0.130073 BFGS: 69 16:13:52 -3.966629 0.121872 BFGS: 70 16:13:52 -3.972167 0.113223 BFGS: 71 16:13:52 -3.976995 0.104140 BFGS: 72 16:13:52 -3.981525 0.093845 BFGS: 73 16:13:52 -3.985781 0.084432 BFGS: 74 16:13:52 -3.989311 0.075132 BFGS: 75 16:13:52 -3.992135 0.065444 BFGS: 76 16:13:52 -3.994327 0.055356 BFGS: 77 16:13:52 -3.995985 0.049446 BFGS: 78 16:13:52 -3.997409 0.057819 BFGS: 79 16:13:52 -3.998679 0.061556 BFGS: 80 16:13:52 -3.999664 0.061683 BFGS: 81 16:13:52 -4.000564 0.055535 BFGS: 82 16:13:52 -4.001480 0.040198 BFGS: 83 16:13:52 -4.002280 0.017362 BFGS: 84 16:13:52 -4.002606 0.004331 BFGS: 85 16:13:52 -4.002656 0.001059 BFGS: 86 16:13:52 -4.002658 0.000213 BFGS: 87 16:13:52 -4.002658 0.000018 BFGS: 88 16:13:52 -4.002658 0.000000 BFGS: 89 16:13:52 -4.002658 0.000000 Minimization converged after 89 steps. Maximum force component: 3.314563891105256e-32 eV/Angstrom Maximum stress component: 3.3239592815950016e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [4.19233981e-52 1.17874125e-51 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.9273795451939093, -1.952916505928379e-17, 1.0562977508154506e-36], [-1.9636897725969547, 3.40121045644129, 7.087493776003858e-36], [-4.991559879917437e-36, -1.5470550294482643e-35, 12.907649759399096]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.28178595e-68 3.97269281e-68 -3.31456389e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.06569177e-11 -7.06569177e-11 -3.32395928e-10 4.67938233e-35 8.10492795e-35 -2.46953843e-26] energy per atom = -1.0006645593839227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0