1# -*- coding: utf-8 mode: shell-script -*- 2 3UnitsOutput = ev_angstrom 4 5Dimensions = 3 6PeriodicDimensions = 1 7 8CalculationMode = unocc 9 10FromScratch = yes 11 12%Species 13 "Na" | species_pseudo | lmax | 2 | lloc | 2 14% 15 16%Coordinates 17 "Na" | -1.99932905*angstrom | 0.0 | 0.0 18% 19 20BoxShape = parallelepiped 21 22%Lsize 23 1.99932905*angstrom | 5.29*angstrom | 5.29*angstrom 24% 25 26%Spacing 27 1.99932905/6*angstrom | 0.3*angstrom | 0.3*angstrom 28% 29 30%KPoints 310.1 | 0.000000/angstrom | 0.000000| 0.000000 320.2 | 0.157132/angstrom | 0.000000| 0.000000 330.2 | 0.314265/angstrom | 0.000000| 0.000000 340.2 | 0.471397/angstrom | 0.000000| 0.000000 350.2 | 0.628529/angstrom | 0.000000| 0.000000 360.1 | 0.785662/angstrom | 0.000000| 0.000000 37% 38 39LCAOStart = lcao_none 40 41ExtraStates = 1 42 43ExperimentalFeatures = yes 44 45FilterPotentials = filter_none 46 47MixField = density 48StatesPack = yes 49