Dear Wenusara,
the 3x3 supercell has a much larger amount of vacuum, this is a typical
source of problems with graphene, as one electron may like to wonder out
in the vacuum. Sticking to 5-10Å of vacuum is enough and should work
fine, i.e. when you multiply celldm(1) by 3, you should also divide
celldm(3) by the same amount to keep vacuum constant. Also, your plane
wave cutoff seems a bit low, I assume you have tested convergence properly.
kind regards
On 23/02/2024 17:48, wenusaras wrote:
hi,
I am new to QE.
I start with the simple pw scf code of graphene 1x1 unit cell (i.e.
nat=2) then the DOS and BS was obtained.
After that pw scf code was changed to 3x3 cell (i.e. nat =18) then the
obtained DOS and BS was not similar to 1x1 (changing the number of
kpoints was not make two BS (or DOS) similar).
Herewith I have attached the both pw scf & nscf files.
I am curious to know what is the reason for this?
Is there a way to make this both DOS and BS for both 1x1 and 3x3 to
similar?
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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