[Pw_forum] Species wise resolution of band structure

[庞瑞(PANG Rui)]

Dear Aditya
Just run projwfc.x on your wavefunction file of band structure, you can get the AO components of every kpoints. See PP/example05. 
 
Good luck
 
Pang Rui
 




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庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
------------------ Original ------------------
From:  "Aditya Putatunda"<adityaputatunda at gmail.com>;
Date:  Wed, Oct 7, 2015 12:31 PM
To:  "PWSCF Forum"<pw_forum at pwscf.org>; 

Subject:  [Pw_forum] Species wise resolution of band structure

 
Dear all,


I  am interested in examining the band crossings in BiFeO3 and observe the  effects of SOC on the same. But the band-structure I obtained seems too  complicated to analyse the effects I expect.


Although pdos  helps a bit, but it's not accurate enough to understand the  splittings/crossings/mixings across the k-point path. Can someone  explain me if there is any method in espresso (or maybe otherwise) to  break down the band structure into species and/or orbital contributions  calculated band-index wise?



It will be a great help.  Here are the two structures calculated on simplified structure (with GGA  and GGA+SOC respectively in the same 8-15ev energy range and dashed  line representing the Fermi level).



Thanks in advance,

-Aditya Putatunda

5th year Int. MSc student,
National Institute of Science Education and Research, Bhubaneswar,

India
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