[QE-users] electron lifetimes plus electron band in k-space

2021-09-05 Thread 526587466--- via users
Dear All,

How to obtain the electron lifetimes in the K-space, to plot a picture with 
electron band structures (along some high symmetry points) plus the 
corresponging electron lifetimes  by QE.

Thanks.

Best regard,

Roc.
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[QE-users] projection of DOS and related quantities over specific axes

2021-09-05 Thread Fabrizio Cossu
 Dear users and developers,I have a question which involves both QE and its 
interface with Wannier90. If one calculates the orbitally-projected DOS for a 
given cell with vectors a1, a2, a3, the projwfc.x routine projects along the 
axes x, y, z. However, I am not sure whether a different set of axes (x', y', 
z') can be assigned.For example, I want to compute the projected DOS along some 
octahedral axes for a supercell which has its octahedral axes not aligned with 
the cell vectors  a1, a2, a3; therefore, I'd like to instruct the code to give 
me the projections (px, py, pz, dxy, dz2, etc) along the local reference frame 
of the octahedron.Moreover, I would like to carry on this projection directions 
on the Wannier code, in order to compute the hopping between atomic local 
orbitals (and not along globally projected orbitals). In particular, I know by 
experience that Wannier90 complains when the first vector is not given as (1, 
0, 0), or perhaps that is due to the use of ibrav ≠ 0, while I can use the env 
of CELL_PARAMETERS instead? I would greatly appreciate your answers. I know 
that the topic may be not so familiar, so if the question is unclear, please 
let me know. Kind regards, Fabrizio Cossudepartment of physics,Kangwon National 
University (Chuncheon branch),Chuncheon, Gangwon-doRepublic of Korea___
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