Hi,
I am using an extended Pt surface (4 layers, mesh: 5x5x1, PAW potential)with the following INCAR after the relaxation of the system to get the LDOS and the d-band center:
ISTART = 0; ICHARG = 2
general:
SYSTEM = clean Pt(111) surface
ENCUT = 400
ISMEAR = -5 ; SIGMA = 0.2
ALGO=V
ISPIN = 2
LREAL = Auto
ISIF = 4
IBRION = -1
POTIM = 0.2
EDIFF = 1E-05 stopping-criterion for ELM
EDIFFG = -0.01
NSW = 0
ADDGRID = .TRUE.
RWIGS = 1.4
LORBIT = 11
LPLANE = .TRUE.
NPAR = 32
LSCALU = .FALSE.
NSIM = 4
However, I am getting weird numbers. The Fermi Level is close to 3 eV far away to the experimental value (close to 5 eV).
I wonder if you can tell me what is wrong with the input.
Thanks in advance,
Carlos.
LDOS
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LDOS
please note that the energy zero is NOT fixed in any calculations using periodic boundary conditions. Hence, all energies (KS-eigenvalues, Fermi Level) have to be taken with respect to the calculated energy level of the vacuum. This issue has been discussed in the forum before.
Last edited by admin on Mon Apr 16, 2007 12:32 pm, edited 1 time in total.