how to calulate dos of molecular

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crazylili · #1 Post by **crazylili** » Tue Apr 28, 2009 2:32 am

The problem is that there is no LOMO in the DOS of molecular i calculated. Is the INCAR file wrong ?
INCAR for dos is
general:
SYSTEM = hydrocarbon
ISTART = 1; ICHARG = 11
ENMAX = 400
ISMEAR = -5
ALGO=V
LDOS:
LORBIT = 2 ; NPAR = 1
RWIGS = 0.863 0.37
LREAL = Auto

panda · #2 Post by **panda** » Fri May 01, 2009 7:00 pm

By LOMO do you mean LUMO, lowest unoccupied molecular orbital? INCAR has many input directives to chose from, all of which are outlined in great detail in the user's manual online <li>http://cms.mpi.univie.ac.at/vasp/vasp/vasp.html
As far as "molecular" calculations go, your system must be expressed periodically if the calculation is to have any physical significance. You need to know the space group symmetry of the molecule and preview the structure in a molecular viewer like AGUI, jmol, pwgui, vmd, whatever you like, to make sure the symmetry is correct before proceeding to the INCAR. In other words, get the POSCAR correct BEFORE proceeding any further.

crazylili · #3 Post by **crazylili** » Mon May 04, 2009 2:10 am

yes, LUMO is the meaning i want to express
i had put the molecular on the metal bulk, and there is no problem in the structer i think, maybe i should pay my attention to the parameters in the INCAR

crazylili · #4 Post by **crazylili** » Mon May 04, 2009 2:10 am

yes, LUMO is the meaning i want to express
i had put the molecular on the metal bulk, and there is no problem in the structer i think, maybe i should pay my attention to the parameters in the INCAR

panda · #5 Post by **panda** » Sun May 17, 2009 7:04 pm

If you post your INCAR parameters maybe I can help you further