single point calculation and band structure, HELP!!!
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panda
single point calculation and band structure, HELP!!!
Does anyone have experience with single point (no relaxation) calculations for 1D systems? I am trying to get the band structure of a polymer along the Z direction and have already optimized the structure in Gaussian, so I just want to perform a single point calculation and then a band structure calculation. I really, really, really need help on this. Thanks in advance
Last edited by panda on Wed Nov 11, 2009 2:17 am, edited 1 time in total.
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panda
single point calculation and band structure, HELP!!!
This is what my INCAR file looks like:
ISMEAR = 0
SIGMA = 0.2
LCHARG=.TRUE.
EMIN=-15
EMAX= 10
NEDOS=2501
NPAR=1
ISTART=0
ICHARG=2
Am I correct in assuming that no relaxations will be performed?
ISMEAR = 0
SIGMA = 0.2
LCHARG=.TRUE.
EMIN=-15
EMAX= 10
NEDOS=2501
NPAR=1
ISTART=0
ICHARG=2
Am I correct in assuming that no relaxations will be performed?
Last edited by panda on Wed Nov 11, 2009 6:15 pm, edited 1 time in total.