> and your Al slab extends from z=3D0 to z=3D82 bohr. Based on this data, a > good choice of emaxpos & eopreg would be: > > Sorry, I have now a slab put in the middle of the cell in the Z axis, fr= om z=3D32 to z=3D50 (maximum).
An important thing when applying strong electric fields (which is your > case) is to check against the electron field emission (i.e. that a > fraction of electrons doesn't spill to a dipole layer). This can be > verified by inspecting a charge density in the vacuum region (or even > better a charge density difference between a slab under electric field > and no field). > Really thanks, I will check this when I obtain some results, using E-Field. Regards Joaquin Peralta --=20 ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu=EDn Andr=E9s Peralta Camposano ---------------------------------------------------- http://www.lpmd.cl/jperalta In a world without frontiers, who needs Gates and Win. --0016363b906c3b1df1048f0fb26d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Tone<br><br>Thanks you so much for the answer.<br><br><div class=3D"gm= ail_quote"><blockquote class=3D"gmail_quote" style=3D"margin: 0pt 0pt 0pt 0= .8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div c= lass=3D"im"> <br> </div><div class=3D"im">> =A0 =A0edir =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0=3D 3<br> > =A0 =A0emaxpos =A0 =A0 =A0 =A0 =A0 =A0 =A0 =3D 0.9<br> > =A0 =A0eopreg =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=3D 0.2<br> > =A0 =A0eamp =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=3D 0.019447<br> > /<br> <br> </div>This input explains why you face SCF problems: they are inevitable wi= th<br> your dipole-layer specification. You have placed your dipole layer<br> from 0.9 to 0.9+0.2=3D1.1. Note that position of emaxpos/eopreg is in<br> internal units, in range [0,1].<br></blockquote><div><br>Now I'm a litt= le bit confused, because i use a previous thread about that<br><br><a href= =3D"http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html";>= http://www.democritos.it/pipermail/pw_forum/2009-December/015430.html</a><b= r> <br>What I have to do?<br><br></div><blockquote class=3D"gmail_quote" style= =3D"margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); p= adding-left: 1ex;">
