Dear Mr Marks, thank you for the fast replay. I have general questions regarding your points.
ad0) I will try several configurations. The main point is that between the slabs the charge density must be zero in order to avoid interaction between the surfaces. ad2) As fas as I understand the minimization of positions will change the distances between the atoms and thus the orbital overlap. But, I will check, if the distance between the atoms will lead to a change of the bandstructure. Thanks and best regards, Bartosz Laurence Marks wrote: > So many things.... > > 0. 6 layers of Pb and 12 of vacuum is strange. I normally use 2/3 > crystal, 1/3 vacuum. > 1. Don't ignore the changes Wien2k suggests -- use them > 2. You will need to do a minimization of the positions before you can > look at the band structure. > 3. Use a centro-symmetric structure, it avoids many potential pitfalls > as well as being faster. > 4. Not sure what your RMT's are, but 5.0 for RKMAX if you have RMT's > of 2.0 (or larger) is really small. > 5. I recommend using a smaller TEMP term (0.0018, i.e. room > temperature). A larger value was useful for the old mixer but is no > longer so useful. > 6. I strongly recommend using TEMPS, not TEMP as TEMPS is > variationally correct and TEMP is not. This will avoid some possible > problems during minimizations. > > There are probably more, but this will get you started..... > > 2010/9/7 Bartosz Slomski <bartosz.slomski at psi.ch>: > >> Dear users, >> >> I am trying to calculate the band structure of a free standing Pb slab >> of 6 ML thickness and 12 ML of vacuum for different lattice parameter. >> Starting with a =4.95 ? the SCF cylce converges, but my band structure >> along M-G-M looks strange, thats why I need help in order to fix the >> problem. >> >> > > -- Bartosz Slomski ------------------------------------------ Swiss Light Source, Paul Scherrer Institut WSLA/205 CH-5232 Villigen PSI, Switzerland Tel: +41 (0)56 310 5694 ------------------------------------------ Physik-Institut, Universit?t Z?rich Winterthurerstr. 190 CH-8057 Zurich, Switzerland Tel: +41 (0)44 635 5824