Dear sajjad
I am also a beginner but I must suggest you to choose 18*18*3 k points for
1*1*6 supercell in comparison with bulk.
As volume in real space is inversely proportional to volume of reciprocal
space. Larger the volume in real space lower the volume in reciprocal
space. So while computing
13.10.2015 09:42, Muhammad Sajjad wrote:
I have computed PF for bulk Na and its value is *5.943 eV* with k-mesh
*18*18*18*.
Then I constructed a supercell 1*1*6:
*K-meshPF (x/z components in eV)*
*24*24*24 5.7097 / 5.8192*
*36*36*24
13.10.2015 12:58, Muhammad Sajjad wrote:
Should plasma frequency be same for bulk and
supercell?
I do not know about PF, but I'd say yes.
In terms of accuracy, this is the worst.
but why?
Because 30 in z direction in supercell means 180 in usual cell, and you
have only 18.
Lyudmila
Dear Lyudmila and BHamu
Thank you for your suggestions. I have already used 18*18*3 for supercell
and 18*18*18, but found difference in plasma frequency for supercell and
bulk. Should plasma frequency be same for bulk and supercell? or I should
use the new plasma frequency obtained from super
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