On Fri, 2010-08-27 at 10:29 -0500, joaquin peralta wrote: > Dear pw_forum > > I try to simulate a metallic slab under a electric field. In order to > improve the convergence, I checked this web page :
> edir = 3 > emaxpos = 0.9 > eopreg = 0.2 > eamp = 0.019447 > / This input explains why you face SCF problems: they are inevitable with your dipole-layer specification. You have placed your dipole layer from 0.9 to 0.9+0.2=1.1. Note that position of emaxpos/eopreg is in internal units, in range [0,1]. This implies that you put your dipole layer starting near the bottom of the slab and ending in the slab. !!! The dipole-layer (i.e. region where the sawlike potential decreases) should be located in the middle of vacuum layer. !!!
