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
decomposed charge density
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prlogan
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decomposed charge density
Last edited by prlogan on Wed May 12, 2010 10:17 pm, edited 1 time in total.
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Danny
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decomposed charge density
You first need to do a Self consistent static calculation, after that you do a continuation using the WAVECAR of the SCSC (make sure it is read correctly if VASP doesn't report this, then it will have generated a new random WAVECAR) and do the Band decomposed Charge density calculation.
This calculations does not do any electronic steps, it only starts VASP reads the WAVECAR and generates the PARCH file and finishes Hence this calculation will take very little time.
Danny
This calculations does not do any electronic steps, it only starts VASP reads the WAVECAR and generates the PARCH file and finishes Hence this calculation will take very little time.
Danny
Last edited by Danny on Wed May 19, 2010 7:26 am, edited 1 time in total.