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

[Soumyadeep]

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
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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
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