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 <[email protected]>:
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: <[email protected]>
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