[QE-users] Orbital ordering in orbital projected band structure with spin orbit coupling

[Soumyadeep]

This is just a gentle reminder of previous mail.

with best regards
Soumyadeep

On 26-09-2020 11:09, Soumyadeep wrote:
> Dear All,
>   In a orbital projected band structure calculation using spin-orbit
> coupling (SOC) I get following projections information (*projwfc_up
> file),
> 
> 17    1  Fe  3D     7    2  1.5  -1.5  <-- wfc_number, atom number,
> atomic symbol, orbital info,?,l quantum number,?,?
> 18    1  Fe  3D     7    2  1.5  -0.5
> 19    1  Fe  3D     7    2  1.5   0.5
> 20    1  Fe  3D     7    2  1.5   1.5
> 21    1  Fe  3D     8    2  2.5  -2.5
> 22    1  Fe  3D     8    2  2.5  -1.5
> 23    1  Fe  3D     8    2  2.5  -0.5
> 24    1  Fe  3D     8    2  2.5   0.5
> 25    1  Fe  3D     8    2  2.5   1.5
> 26    1  Fe  3D     8    2  2.5   2.5
> 
>  as per my knowledge they signifies, wfc_number, atom number, atomic
> symbol, orbital info,?,l quantum number,?,?.
>  What is meant by 7    2  1.5  -1.5 and how to define orbital ordering
> (like dz2,dxz,dyz,dx2-y2, dxy)?
> 
>  Without SOC the orbital ordering can be defined by l, m quantum
> number as described in
> http://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm89.
> 
> with many thanks and best regards
> Soumyadeep
> -------------------------------------------------------------------
> Soumyadeep Ghosh,
> Senior Research Fellow,
> Homi Bhabha National Institute (HBNI),
> Raja Ramanna Centre for Advanced Technology, Indore, India-452013
> Mob: (+91)9424664553
> User Lab: 0731244-2580
> Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
> -------------------------------------------------------------------