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_1959HighCutoff_Na__MO_587469264453_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 -3.215658 1.028620 BFGS: 1 16:13:51 -3.246039 1.000719 BFGS: 2 16:13:51 -3.342439 0.909671 BFGS: 3 16:13:51 -3.428738 0.825342 BFGS: 4 16:13:51 -3.505685 0.746750 BFGS: 5 16:13:51 -3.573964 0.673515 BFGS: 6 16:13:51 -3.634185 0.605463 BFGS: 7 16:13:51 -3.686886 0.541337 BFGS: 8 16:13:51 -3.732610 0.482015 BFGS: 9 16:13:51 -3.771891 0.426593 BFGS: 10 16:13:51 -3.805242 0.375957 BFGS: 11 16:13:51 -3.833116 0.327980 BFGS: 12 16:13:51 -3.855864 0.283099 BFGS: 13 16:13:51 -3.873870 0.241200 BFGS: 14 16:13:52 -3.887523 0.202954 BFGS: 15 16:13:52 -3.897231 0.167080 BFGS: 16 16:13:52 -3.903368 0.134028 BFGS: 17 16:13:52 -3.906363 0.104062 BFGS: 18 16:13:52 -3.907041 0.090095 BFGS: 19 16:13:52 -3.907550 0.083702 BFGS: 20 16:13:52 -3.909687 0.098607 BFGS: 21 16:13:52 -3.912612 0.111269 BFGS: 22 16:13:52 -3.916298 0.121930 BFGS: 23 16:13:52 -3.920627 0.131222 BFGS: 24 16:13:52 -3.925393 0.139789 BFGS: 25 16:13:52 -3.930460 0.148012 BFGS: 26 16:13:52 -3.936341 0.155377 BFGS: 27 16:13:52 -3.943458 0.161632 BFGS: 28 16:13:52 -3.952010 0.166746 BFGS: 29 16:13:52 -3.961978 0.170859 BFGS: 30 16:13:52 -3.973246 0.174341 BFGS: 31 16:13:52 -3.985667 0.176971 BFGS: 32 16:13:52 -3.999042 0.179110 BFGS: 33 16:13:52 -4.013247 0.181029 BFGS: 34 16:13:52 -4.028195 0.182417 BFGS: 35 16:13:52 -4.043736 0.183543 BFGS: 36 16:13:52 -4.059777 0.184385 BFGS: 37 16:13:52 -4.076234 0.185047 BFGS: 38 16:13:52 -4.093037 0.185312 BFGS: 39 16:13:52 -4.110090 0.185744 BFGS: 40 16:13:52 -4.127389 0.185688 BFGS: 41 16:13:52 -4.144819 0.185240 BFGS: 42 16:13:52 -4.162305 0.184859 BFGS: 43 16:13:52 -4.179819 0.183899 BFGS: 44 16:13:52 -4.197238 0.182616 BFGS: 45 16:13:52 -4.214493 0.181397 BFGS: 46 16:13:52 -4.231578 0.179747 BFGS: 47 16:13:52 -4.248386 0.178158 BFGS: 48 16:13:52 -4.264906 0.176534 BFGS: 49 16:13:52 -4.281058 0.174502 BFGS: 50 16:13:52 -4.296846 0.172468 BFGS: 51 16:13:52 -4.312338 0.170294 BFGS: 52 16:13:52 -4.327518 0.167647 BFGS: 53 16:13:52 -4.342366 0.164777 BFGS: 54 16:13:52 -4.356890 0.160968 BFGS: 55 16:13:52 -4.370992 0.156713 BFGS: 56 16:13:52 -4.384663 0.152512 BFGS: 57 16:13:52 -4.397879 0.147341 BFGS: 58 16:13:52 -4.410580 0.141817 BFGS: 59 16:13:52 -4.422746 0.136657 BFGS: 60 16:13:52 -4.434323 0.131806 BFGS: 61 16:13:52 -4.445294 0.126681 BFGS: 62 16:13:52 -4.455630 0.121000 BFGS: 63 16:13:52 -4.465313 0.114846 BFGS: 64 16:13:52 -4.474307 0.108478 BFGS: 65 16:13:52 -4.482584 0.101490 BFGS: 66 16:13:52 -4.490163 0.094122 BFGS: 67 16:13:52 -4.497055 0.086662 BFGS: 68 16:13:52 -4.503207 0.078645 BFGS: 69 16:13:52 -4.508607 0.070297 BFGS: 70 16:13:52 -4.513259 0.061640 BFGS: 71 16:13:52 -4.517172 0.052818 BFGS: 72 16:13:52 -4.520352 0.043592 BFGS: 73 16:13:52 -4.522832 0.034440 BFGS: 74 16:13:52 -4.524623 0.024680 BFGS: 75 16:13:52 -4.525754 0.014884 BFGS: 76 16:13:52 -4.526249 0.004697 BFGS: 77 16:13:52 -4.526288 0.003392 BFGS: 78 16:13:52 -4.526294 0.002202 BFGS: 79 16:13:52 -4.526298 0.000171 BFGS: 80 16:13:52 -4.526298 0.000024 BFGS: 81 16:13:52 -4.526298 0.000000 Minimization converged after 81 steps. Maximum force component: 1.7683410667465e-32 eV/Angstrom Maximum stress component: 1.0165882119580235e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.65367908e-51 1.28880456e-50 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.8314486991356924, -9.595163109855891e-17, 9.395800462279671e-35], [-1.9157243495678462, 3.3181319067483557, 1.9676962499646745e-34], [1.2344369433701094e-35, 2.4402911248971585e-34, 12.520570589571788]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.90328142e-33 -6.81652224e-33 1.76834107e-32] [-5.90328142e-33 5.11239168e-33 2.30788996e-67]] stress = [-5.43638437e-11 -5.43638437e-11 1.01658821e-10 -2.29385495e-47 -2.27427240e-46 -2.87660766e-26] energy per atom = -1.1315744609624676 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0