[QE-users] Orbital specific bands

[Giuseppe Mattioli]

If I understand correctly your question, the information is contained  
into the projwfc.x output. For each eigenvalue at each k-point you  
find band projections on atomic orbitals like this

==== e( 272) =   -10.35561 eV ====
      psi = 0.222*[# 314]+0.208*[# 550]+0.077*[# 554]+0.062*[#   
98]+0.052*[# 326]
           +0.041*[# 110]+0.029*[# 378]+0.021*[# 570]+0.021*[#  
316]+0.021*[# 574]
           +0.019*[# 552]+0.016*[# 278]+0.014*[#  94]+0.013*[#  
274]+0.013*[# 330]
           +0.011*[# 315]+0.010*[# 138]+0.010*[# 556]+0.008*[#  
100]+0.007*[#  90]
           +0.008*[# 551]+0.006*[# 328]+0.005*[# 334]+0.004*[#  
575]+0.003*[# 279]
           +0.003*[# 434]+0.003*[# 571]+0.003*[# 226]+0.003*[#  
130]+0.003*[# 112]
           +0.003*[# 158]+0.002*[# 218]+0.002*[# 338]+0.002*[#  
111]+0.002*[# 374]
           +0.002*[#  16]+0.002*[# 266]+0.002*[# 276]+0.002*[#  
523]+0.001*[# 106]
           +0.001*[# 275]+0.002*[# 555]+0.001*[#  82]+0.001*[#  
230]+0.001*[# 327]
           +0.001*[# 558]+0.001*[# 254]+0.001*[# 474]+0.001*[#  
102]+0.001*[# 336]
           +0.001*[# 452]+0.001*[# 542]+0.001*[# 572]

orbital ordering is printed at the beginning of the same file

      Atomic states used for projection
      (read from pseudopotential files):

      state #   1: atom   1 (O  ), wfc  1 (l=0 m= 1)
      state #   2: atom   1 (O  ), wfc  2 (l=1 m= 1)
      state #   3: atom   1 (O  ), wfc  2 (l=1 m= 2)
      state #   4: atom   1 (O  ), wfc  2 (l=1 m= 3)
      state #   5: atom   2 (O  ), wfc  1 (l=0 m= 1)
      state #   6: atom   2 (O  ), wfc  2 (l=1 m= 1)
      state #   7: atom   2 (O  ), wfc  2 (l=1 m= 2)
      state #   8: atom   2 (O  ), wfc  2 (l=1 m= 3)
      state #   9: atom   3 (O  ), wfc  1 (l=0 m= 1)
      state #  10: atom   3 (O  ), wfc  2 (l=1 m= 1)
      state #  11: atom   3 (O  ), wfc  2 (l=1 m= 2)
      state #  12: atom   3 (O  ), wfc  2 (l=1 m= 3)
      state #  13: atom   4 (O  ), wfc  1 (l=0 m= 1)
      state #  14: atom   4 (O  ), wfc  2 (l=1 m= 1)
      state #  15: atom   4 (O  ), wfc  2 (l=1 m= 2)
      state #  16: atom   4 (O  ), wfc  2 (l=1 m= 3)
      state #  17: atom   5 (O  ), wfc  1 (l=0 m= 1)
      state #  18: atom   5 (O  ), wfc  2 (l=1 m= 1)
      state #  19: atom   5 (O  ), wfc  2 (l=1 m= 2)
      state #  20: atom   5 (O  ), wfc  2 (l=1 m= 3)
      state #  21: atom   6 (O  ), wfc  1 (l=0 m= 1)
      state #  22: atom   6 (O  ), wfc  2 (l=1 m= 1)
      state #  23: atom   6 (O  ), wfc  2 (l=1 m= 2)
      state #  24: atom   6 (O  ), wfc  2 (l=1 m= 3)
      etc.

Using the same projwfc.x tool you can also obtain a k-resolved DOS  
with kresolveddos=.true., which is not what you are looking for but  
can help in complex systems.

Regarding ZnO, you may want to flick through the supporting  
information of this paper
J. Phys. Chem. C 2012, 116, 15439

HTH
Giuseppe

Quoting Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>:

> Dear User
> Is there any way to plot bands indicating corresponding atomic orbitals ?
>
> Is there any inbuilt tool in qe or any third party software available for
> this ?
>
> please let me know .
>
>
> Thank You
>
> Satya
> Reseach Scholar
> IIT Madras



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>