[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.

On 06/28/2011 09:45 PM, jia chen wrote: > Hi Hongsheng, > > The difference is 2*pi, I guess it is just a matter of convention. Thanks a lot, I've got it. > > Regards > jia > > On Tue, Jun 28, 2011 at 9:22 AM, Hongsheng Zhao > wrote: >> Dear Prof. Tone and others, >> >> I use pre-compiled

[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.

Dear Prof. Tone and others, I use pre-compiled xc-1.5.24-linux_x86-semishared.tar.gz on my Debian box. Now I use the k-path selection function to prepare k-point file used for pwscf. My system is graphene. The graphene.inp file is as follows: - calculation = 'scf'

[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.

Hi Hongsheng, The difference is 2*pi, I guess it is just a matter of convention. Regards jia On Tue, Jun 28, 2011 at 9:22 AM, Hongsheng Zhao wrote: > Dear Prof. Tone and others, > > I use pre-compiled xc-1.5.24-linux_x86-semishared.tar.gz on my Debian box. > > Now I use the k-path selection