Large GW gap

[Daniele Varsano]

Dear Shudong,
I do not know the dimension of your problem, anyway take in mind that
zcut:18-28, means an interaction range 9-14 a.u., (is this what you need?)
as stated in a previous post.
Other possibility is that your unit cell is not big enough.

Daniele

[sdwang]

Dear Shudong,
I do not know the dimension of your problem, anyway take in mind that
zcut:18-28, means an interaction range 9-14 a.u., (is this what you need?)
as stated in a previous post.
Other possibility is that your unit cell is not big enough.

Daniele

I test zcut 18-54, it also does not converge.
The vacuum thickness is 20 anstrugm.

[Daniele Varsano]

Dear Shudong,
please read this post for a correct use of the cutoff. Consider from the consideration you can find in the post if your cell and cutoff dimension are meaningfull: it also depend on the size of your system.

Cheers,

Daniele

[sdwang]

My 2 dimensional system along the nonperiodic direction z is abou 6 au, and the supercell lattice alone z is 38 au, so I chose zcut: 12<zcut<64 , but it not converge.