On Apr 9, 2008, at 15:12 , Janos Kiss wrote: > I have found a nice tutorial on the band structure calculation of > bulk Si: > http://people.sissa.it/~degironc/QE-Tutorial/tutorial_pwscf_ex.pdf > http://people.sissa.it/~degironc/QE-Tutorial/examples_pwscf_ex.tgz
nice but very old. There is a newer version which for obscure reasons never percolated to the web site. > I'm just wondering where this discrepancy is coming from. Did i > miscompile > the code, or eventually the tutorial was done by mistake with > different settings/pseudopotential? different pseudopotentials is the likely answer. Absolute values of Kohn-Sham states vary with the pseudopotentials > In what extent will be affected the band structure by the smearing > scheme if > eventually the system changes from the metallic state to a > semiconductor by > some adsorbates/surface defects? if the smearing is small wrt the gap, results will be affected very little Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
