decomposed charge density
Posted: Wed May 12, 2010 10:17 pm
I am trying to run a band decomposed charge density calculation. Below I have included the INCAR file that I have written based upon the information that I have found in the VASP guide and here in the forum in other posts. When I try to run the calculation, the job just sits in queue and never runs. I am currently trying to run this for a very small diameter AlN nanowire and have already done a relaxation calculation. I am using the WAVECAR file from that calculation. Any idea what I might be missing and/or if I am using tag settings in my INCAR that might be conflicting? Any help is appreciated, thanks.
PREC = medium
ISTART = 2
ICHARG = 0
EDIFF = 0.1E-03
NSW = 0
IBRION = 2
ISIF = 2
LWAVE = .False.
LCHARGE = .True.
LREAL = .True.
IALGO = 38
ISMEAR = 0
SIGMA = 0
LPARD = .True.
IBAND = 30
KPUSE = 1
PREC = medium
ISTART = 2
ICHARG = 0
EDIFF = 0.1E-03
NSW = 0
IBRION = 2
ISIF = 2
LWAVE = .False.
LCHARGE = .True.
LREAL = .True.
IALGO = 38
ISMEAR = 0
SIGMA = 0
LPARD = .True.
IBAND = 30
KPUSE = 1