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_1959MedCutoff_Na__MO_636041334617_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 -3.088214 1.0610 BFGS: 1 15:20:23 -3.120902 1.0306 BFGS: 2 15:20:23 -3.221509 0.9390 BFGS: 3 15:20:23 -3.311730 0.8512 BFGS: 4 15:20:23 -3.392266 0.7715 BFGS: 5 15:20:23 -3.464104 0.6993 BFGS: 6 15:20:23 -3.527657 0.6301 BFGS: 7 15:20:23 -3.583649 0.5652 BFGS: 8 15:20:23 -3.632379 0.5039 BFGS: 9 15:20:23 -3.674277 0.4452 BFGS: 10 15:20:23 -3.709997 0.3927 BFGS: 11 15:20:23 -3.740015 0.3428 BFGS: 12 15:20:23 -3.764708 0.2994 BFGS: 13 15:20:23 -3.784587 0.2556 BFGS: 14 15:20:23 -3.800055 0.2170 BFGS: 15 15:20:23 -3.811474 0.1813 BFGS: 16 15:20:23 -3.819147 0.1474 BFGS: 17 15:20:23 -3.823609 0.1160 BFGS: 18 15:20:23 -3.825159 0.0877 BFGS: 19 15:20:23 -3.825469 0.0858 BFGS: 20 15:20:23 -3.829454 0.0879 BFGS: 21 15:20:23 -3.833967 0.0988 BFGS: 22 15:20:23 -3.838887 0.1083 BFGS: 23 15:20:23 -3.844226 0.1158 BFGS: 24 15:20:23 -3.849778 0.1239 BFGS: 25 15:20:23 -3.855513 0.1316 BFGS: 26 15:20:23 -3.864417 0.1380 BFGS: 27 15:20:23 -3.876656 0.1378 BFGS: 28 15:20:23 -3.888981 0.1375 BFGS: 29 15:20:23 -3.901325 0.1382 BFGS: 30 15:20:23 -3.914136 0.1405 BFGS: 31 15:20:23 -3.927954 0.1405 BFGS: 32 15:20:23 -3.941646 0.1428 BFGS: 33 15:20:23 -3.956143 0.1427 BFGS: 34 15:20:23 -3.970482 0.1453 BFGS: 35 15:20:23 -3.985682 0.1450 BFGS: 36 15:20:23 -4.000469 0.1456 BFGS: 37 15:20:23 -4.015369 0.1468 BFGS: 38 15:20:23 -4.030590 0.1472 BFGS: 39 15:20:23 -4.045793 0.1484 BFGS: 40 15:20:23 -4.061050 0.1529 BFGS: 41 15:20:23 -4.076443 0.1591 BFGS: 42 15:20:23 -4.092054 0.1626 BFGS: 43 15:20:23 -4.107472 0.1654 BFGS: 44 15:20:23 -4.122892 0.1674 BFGS: 45 15:20:23 -4.139564 0.1725 BFGS: 46 15:20:23 -4.153825 0.1715 BFGS: 47 15:20:23 -4.176942 0.1853 BFGS: 48 15:20:23 -4.193142 0.1867 BFGS: 49 15:20:23 -4.208931 0.1887 BFGS: 50 15:20:23 -4.223633 0.1870 BFGS: 51 15:20:23 -4.237994 0.1848 BFGS: 52 15:20:23 -4.252011 0.1821 BFGS: 53 15:20:23 -4.265657 0.1789 BFGS: 54 15:20:23 -4.278944 0.1760 BFGS: 55 15:20:23 -4.292292 0.1725 BFGS: 56 15:20:23 -4.304942 0.1690 BFGS: 57 15:20:23 -4.316915 0.1637 BFGS: 58 15:20:23 -4.328451 0.1581 BFGS: 59 15:20:23 -4.339474 0.1528 BFGS: 60 15:20:23 -4.349850 0.1471 BFGS: 61 15:20:23 -4.359688 0.1400 BFGS: 62 15:20:23 -4.369036 0.1328 BFGS: 63 15:20:23 -4.377813 0.1263 BFGS: 64 15:20:23 -4.385939 0.1182 BFGS: 65 15:20:23 -4.393501 0.1100 BFGS: 66 15:20:23 -4.400498 0.1015 BFGS: 67 15:20:23 -4.407272 0.0942 BFGS: 68 15:20:23 -4.413130 0.0862 BFGS: 69 15:20:23 -4.418428 0.0772 BFGS: 70 15:20:23 -4.422985 0.0678 BFGS: 71 15:20:23 -4.426897 0.0579 BFGS: 72 15:20:23 -4.430268 0.0486 BFGS: 73 15:20:23 -4.432909 0.0386 BFGS: 74 15:20:23 -4.434962 0.0312 BFGS: 75 15:20:23 -4.436383 0.0205 BFGS: 76 15:20:23 -4.437230 0.0100 BFGS: 77 15:20:23 -4.437489 0.0005 BFGS: 78 15:20:24 -4.437489 0.0001 BFGS: 79 15:20:24 -4.437489 0.0000 BFGS: 80 15:20:24 -4.437489 0.0000 Minimization converged after 80 steps. Maximum force component: 5.536571917647018e-32 eV/Angstrom Maximum stress component: 1.0247464716562576e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[3.850114952015727, -3.434866628981814e-17, -2.320855708688973e-36], [-1.9250574760078636, 3.3342973559359335, -2.6863391746211313e-36], [2.9501109705557573e-38, -6.676429032353121e-36, 12.58563273994033]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.16375538e-32 -4.10983880e-32 2.83438942e-68] [-5.53657192e-32 2.05491940e-32 9.66701559e-69]] stress = [ 2.32563833e-11 2.32563833e-11 -1.02474647e-10 8.32221149e-34 8.47911360e-35 7.25726658e-27] energy per atom = -1.1093722086188462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0