! E13: extract the electrostatic potential of the relaxed slab for the ! work function. Two namelists: WHAT to extract, then HOW to write it. &INPUTPP prefix = 'feo100' ! the slab relaxation's prefix outdir = './tmp/' filplot = 'feo100.pot.dat' ! intermediate file plot_num = 11 ! 11 = bare + Hartree potential (no XC), the ! standard choice for vacuum-level alignment / &PLOT nfile = 1 filepp(1) = 'feo100.pot.dat' weight(1) = 1.0 iflag = 3 ! 3 = full 3D grid output_format = 6 ! 6 = Gaussian cube fileout = 'feo100.pot.cube' / ! afterwards: planar-average the cube over x,y (average.x or a few lines of ! Python), check the vacuum plateau is FLAT, then ! work function = V_vacuum - E_Fermi (E_F from the relaxation output)