[Wannier] Germanium bulk band structure

[Priyank Rastogi]

Dear Dr. Sharma,Thanks for your suggestion. I tried to calculate the pdos for Ge bulk and found that it's only the s orbitals which are contributing to the lowest conduction band. PFA the PDOS for Ge bulk.Further, I was trying to give projections for these s-orbitals, as given in the example 11 of wannier90 package, e.g. 
! taken from example-11 for siliconbegin projectionsf=-0.125,-0.125, 0.375:sf= 0.375,-0.125,-0.125:sf=-0.125, 0.375,-0.125:sf=-0.125,-0.125,-0.125:send projections 
But I don't understand how and from where to calculate these fractional co-ordinates. Any help would be appreciated.  
My .win file for Ge bulk is: num_bands        =   12num_wann         =   8num_iter         =  100dis_froz_max     =  6.7426dis_win_max      =  20
iprint           =    2num_dump_cycles  =   10num_print_cycles =   10
!! To plot the WFs! restart              =  plotwannier_plot           =  truewannier_plot_supercell =  3! wannier_plot_list      =  1,5
!! To plot the WF interpolated bandstructurebands_plot      =  truebegin kpoint_pathL -0.50000  0.00000 0.0000 G 0.00000  0.00000 0.0000G 0.00000  0.00000 0.0000 X -0.50000  -0.00000 -0.0000end kpoint_path
!! !! Bond-centred s-orbitalsbegin projections! Copied from silicon examplef=-0.125,-0.125, 0.375:sf= 0.375,-0.125,-0.125:sf=-0.125, 0.375,-0.125:sf=-0.125,-0.125,-0.125:send projections

mp_grid  =  4 4 4begin kpoints  0.00000000  0.00000000  0.00000000 ....
end kpoints
begin atoms_frac Ge  0.0    0.0      0.0Ge  0.25   0.25     0.25end atoms_frac
begin unit_cell_cart angstrom   -2.8286988720    0.0000000000    2.8286988720    0.0000000000    2.8286988720    2.8286988720   -2.8286988720    2.8286988720    0.0000000000end unit_cell_cart


Priyank Rastogi Ph.D. EE-IITK 

    On Tuesday, March 1, 2016 7:52 PM, Sharma SRK Chaitanya Yamijala <sharmajncasr at gmail.com> wrote:
 

 
On Tue, Mar 1, 2016 at 7:55 AM, <wannier-request at quantum-espresso.org> wrote:

 [Wannier] Germanium bulk band structure

Dear Priank,
In general, when I don't know which projections I need to use, I follow the below. 1) Get PDOS of the system near the Fermi-level (you should focus in the energy range which you are interested in reproducing) using Espresso.2) Project on to those orbitals which have major contributions in the interested energy range.
For example, for the case of BaRuO3 (for which I did calculations), PDOS near the Fermi-level has major contributions from the d-orbitals of Ru, so I have used them for projections to reproduce the bandstructure near Fermi-level. If you want, you may look at the first 2 figures of this article, for clarity. http://arxiv.org/abs/1511.01371 

This is my experience. Maybe there are better alternate ways.
HTH,Sharma.






********************************************************
Dr. Sharma S. R. K. C. Yamijala,Post doctoral fellow,
Prof. Huo's Group,Department of Chemistry, University of Rochester.Phone: (585) 276-8358http://www.chem.rochester.edu/groups/huo/people/https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

_______________________________________________
Wannier mailing list
Wannier at quantum-espresso.org
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier


  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20160307/95acffe7/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ge_1s.png
Type: image/png
Size: 17495 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20160307/95acffe7/attachment.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Ge_2p.png
Type: image/png
Size: 19629 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20160307/95acffe7/attachment-0001.png>