Re: [Pw_forum] LSDA calculation with Hybrid functional

Hi Lorenzo, I have tried for small cutoff values and changing the k-pt, still after each iteration it is not writing the total energy, I have attached the output file, can you please look this. Thanks, Rita On Fri, Oct 28, 2016 at 8:37 PM, Rita Maji wrote: > Hi Lorenzo,

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

Re: [Pw_forum] QE 6.0 major include changes?

On Oct 27, 2016, at 6:13 PM, Paolo Giannozzi wrote: > '--with-netlib' replaces '--with-internal-lapack' and '--with-internal-blas' and now QE uses LAPACK from netlib [1] (which has BLAS shipped in the same archive) instead of a olf lapack version. If you are using a

[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,