Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

Dear Evan, On 31/10/2016 08:51, evan wrote: Dear Stefano Thank you for your reply, but I do not understand what’s you meaning in the last letter. What I want to know is that when the lattice structure of GaAs (fcc) is different from the simulation cell (sc, ibrav =1 in my calculations),

Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

Dear Stefano Thank you for your reply, but I do not understand what’s you meaning in the last letter. What I want to know is that when the lattice structure of GaAs (fcc) is different from the simulation cell (sc, ibrav =1 in my calculations), the coordinates of high symmetry points in

Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

The one you are using: ibrav=1. Do not expect to see a band structure similar to the usual one tho stefano (sent from my phone) > On 31 Oct 2016, at 03:03, evan wrote: > > Dear Stefano and Andrew > > Thank you for your kind replies. Let me ask a more general question which I

Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

Dear Stefano and Andrew Thank you for your kind replies. Let me ask a more general question which I think about. I want to calculate the band structure of GaAs (FCC structure) in a simple cubic lattice cell with eight atoms (ibrav =1). If I specify the k points in units of 2pi/a (K_POINTS

Re: [Pw_forum] The coordinate of X-point in GaAs band structure calculation

Evan, Specifying the k points to form a path between high symmetry points for the band structure plots is supported when ibrav != 0. I Can't remember exactly what version this was added but I can verify that it's in QE 5.3+. By default when using this style of k_points input this convention is

[Pw_forum] The coordinate of X-point in GaAs band structure calculation

Hello, everyone I calculated the band structure of GaAs in a simple cubic lattice cell (ibrav=1), I searched from the internet the coordinates of X-point in the first Brillouin zone are 2pi/a(0,0,1) or 2pi/a(1,0,0), but both results show that band gap occurs at G and X points simultaneously,