Dear developers and users,
here a very simple question but I would like just to be sure.
concerning the iku units of Yambo. To recover the k vector in the momentum space, do we just need to divide by the lattice parameters given in the file r_setup?
(kx, ky, kz) [momentum space] = ( iku_x/a1 , iku_y/a2 , iku_z/a3 )
Thanks.
Alejandro.
iku points
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iku points
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
- Davide Sangalli
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Re: iku points
Dear Alejandro,
the relation between cartesian coordinates [k(cc)] and internal k units [k(iku)] is:
kx(cc)=kx(iku)* 6.28... / alat_x
Here 6.28... = 2.*pi , while you find alat_x in the r_setup file in the line
... with scaling factors [a.u.]: alat_x alat_y alat_z
Best,
Davide
the relation between cartesian coordinates [k(cc)] and internal k units [k(iku)] is:
kx(cc)=kx(iku)* 6.28... / alat_x
Here 6.28... = 2.*pi , while you find alat_x in the r_setup file in the line
... with scaling factors [a.u.]: alat_x alat_y alat_z
Best,
Davide
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/