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DOSCAR with Efield

Posted: Mon Jan 03, 2011 5:27 pm
by yuxiao_zihan
Dear all,

Recently I tried to calculate the density of states in the presence of an electronic field, and expected to see the DOS will shift similar to what happened in the experiments by a gate bias. However, I notice that the DOS is the same with or without the Efiled.
Here are the tags to include the Efield
IDIPOL = 3
EFIELD = 0.005
LDIPOL = .True.
I change the direction of the EFIELD by switching between 0.005 and -0.005
Does it mean that the EFIELD can not be used to simulate a gate bias?
Any idea?
Thanks in advance,

DOSCAR with Efield

Posted: Fri Jan 07, 2011 11:06 pm
by yuxiao_zihan
PS. I notice the total energy with EFIELD = 0.005 and 0.0005 are almost the same with difference smaller than 1meV. Larger value of EFIELD, e.g. 0.05 will induce some problem of the convergence.
Thanks