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 15:20:23 -3.215658 1.0286 BFGS: 1 15:20:23 -3.246039 1.0007 BFGS: 2 15:20:23 -3.342439 0.9097 BFGS: 3 15:20:23 -3.428738 0.8253 BFGS: 4 15:20:23 -3.505685 0.7468 BFGS: 5 15:20:23 -3.573964 0.6735 BFGS: 6 15:20:23 -3.634185 0.6055 BFGS: 7 15:20:23 -3.686886 0.5413 BFGS: 8 15:20:23 -3.732610 0.4820 BFGS: 9 15:20:23 -3.771891 0.4266 BFGS: 10 15:20:23 -3.805242 0.3760 BFGS: 11 15:20:23 -3.833116 0.3280 BFGS: 12 15:20:23 -3.855864 0.2831 BFGS: 13 15:20:23 -3.873870 0.2412 BFGS: 14 15:20:23 -3.887523 0.2030 BFGS: 15 15:20:23 -3.897231 0.1671 BFGS: 16 15:20:23 -3.903368 0.1340 BFGS: 17 15:20:23 -3.906363 0.1041 BFGS: 18 15:20:23 -3.907041 0.0901 BFGS: 19 15:20:23 -3.907550 0.0837 BFGS: 20 15:20:23 -3.909687 0.0986 BFGS: 21 15:20:23 -3.912612 0.1113 BFGS: 22 15:20:23 -3.916298 0.1219 BFGS: 23 15:20:23 -3.920627 0.1312 BFGS: 24 15:20:23 -3.925393 0.1398 BFGS: 25 15:20:23 -3.930460 0.1480 BFGS: 26 15:20:23 -3.936341 0.1554 BFGS: 27 15:20:23 -3.943458 0.1616 BFGS: 28 15:20:23 -3.952010 0.1667 BFGS: 29 15:20:23 -3.961978 0.1709 BFGS: 30 15:20:23 -3.973246 0.1743 BFGS: 31 15:20:23 -3.985667 0.1770 BFGS: 32 15:20:23 -3.999042 0.1791 BFGS: 33 15:20:23 -4.013247 0.1810 BFGS: 34 15:20:23 -4.028195 0.1824 BFGS: 35 15:20:23 -4.043736 0.1835 BFGS: 36 15:20:23 -4.059777 0.1844 BFGS: 37 15:20:23 -4.076234 0.1850 BFGS: 38 15:20:23 -4.093037 0.1853 BFGS: 39 15:20:23 -4.110090 0.1857 BFGS: 40 15:20:23 -4.127389 0.1857 BFGS: 41 15:20:23 -4.144819 0.1852 BFGS: 42 15:20:23 -4.162305 0.1849 BFGS: 43 15:20:23 -4.179819 0.1839 BFGS: 44 15:20:23 -4.197238 0.1826 BFGS: 45 15:20:23 -4.214493 0.1814 BFGS: 46 15:20:23 -4.231578 0.1797 BFGS: 47 15:20:23 -4.248386 0.1782 BFGS: 48 15:20:23 -4.264906 0.1765 BFGS: 49 15:20:23 -4.281058 0.1745 BFGS: 50 15:20:23 -4.296846 0.1725 BFGS: 51 15:20:23 -4.312338 0.1703 BFGS: 52 15:20:24 -4.327518 0.1676 BFGS: 53 15:20:24 -4.342366 0.1648 BFGS: 54 15:20:24 -4.356890 0.1610 BFGS: 55 15:20:24 -4.370992 0.1567 BFGS: 56 15:20:24 -4.384663 0.1525 BFGS: 57 15:20:24 -4.397879 0.1473 BFGS: 58 15:20:24 -4.410580 0.1418 BFGS: 59 15:20:24 -4.422746 0.1367 BFGS: 60 15:20:24 -4.434323 0.1318 BFGS: 61 15:20:24 -4.445294 0.1267 BFGS: 62 15:20:24 -4.455630 0.1210 BFGS: 63 15:20:24 -4.465313 0.1148 BFGS: 64 15:20:24 -4.474307 0.1085 BFGS: 65 15:20:24 -4.482584 0.1015 BFGS: 66 15:20:24 -4.490163 0.0941 BFGS: 67 15:20:24 -4.497055 0.0867 BFGS: 68 15:20:24 -4.503207 0.0786 BFGS: 69 15:20:24 -4.508607 0.0703 BFGS: 70 15:20:24 -4.513259 0.0616 BFGS: 71 15:20:24 -4.517172 0.0528 BFGS: 72 15:20:24 -4.520352 0.0436 BFGS: 73 15:20:24 -4.522832 0.0344 BFGS: 74 15:20:24 -4.524623 0.0247 BFGS: 75 15:20:24 -4.525754 0.0149 BFGS: 76 15:20:24 -4.526249 0.0047 BFGS: 77 15:20:24 -4.526288 0.0034 BFGS: 78 15:20:24 -4.526294 0.0022 BFGS: 79 15:20:24 -4.526298 0.0002 BFGS: 80 15:20:24 -4.526298 0.0000 BFGS: 81 15:20:24 -4.526298 0.0000 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