Hello!
I have done two MD calculations, one with considering the thermal expansion (in lattice constant) and one using a zero-temperature lattice constant. I then calculated the DOS for these two calculations. What I see is that they look exactly the same but one is shifted in comparison with the other one. I just don't know if it's correct or I have done some thing wrong. Any one with the same experience and some detailed explanation?!
Thanks
the effect of thermal expansion on DOS
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elhmo
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the effect of thermal expansion on DOS
Last edited by elhmo on Thu Jan 16, 2014 1:03 pm, edited 1 time in total.
Elham
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the effect of thermal expansion on DOS
did you rescale them with respect to the Fermi level?
Last edited by admin on Thu Jan 16, 2014 4:06 pm, edited 1 time in total.
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elhmo
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the effect of thermal expansion on DOS
sorry my bad, I have forgotten to shift one of them!
<span class='smallblacktext'>[ Edited Thu Jan 16 2014, 04:35PM ]</span>
<span class='smallblacktext'>[ Edited Thu Jan 16 2014, 04:35PM ]</span>
Last edited by elhmo on Thu Jan 16, 2014 4:29 pm, edited 1 time in total.
Elham