[Wannier] Projections in wannier tools

Fri Feb 15 02:36:06 CET 2019

```Dear Wannier Experts,

I am a new user of wannier90 and unable to understand how to define
projections.
I made a guess in LaSb using the following input file

num_wann =    12  ! set to NBANDS by VASP
num_bands = 16
num_iter        = 5000
conv_window = 10

dis_win_min = -27.000
dis_win_max =  9.000
dis_froz_min = -27.000
dis_froz_max =  7.000

dis_num_iter      =  5000

guiding_centres = true

begin unit_cell_cart
0.0000000     3.2714012     3.2714012
3.2714012     0.0000000     3.2714012
3.2714012     3.2714012     0.0000000
end unit_cell_cart

begin atoms_cart
La       0.0000000     0.0000000     0.0000000
Sb       3.2714012     3.2714012     3.2714012
end atoms_cart

begin projections
Sb:p
Sb:p
Sp:p
La:p
end projections

mp_grid =     5     5     5

I just took a guess on the projections. It is a semi-metallic system,
disenglement  is well converged but the wannierisation is not converged.
Even after 5000 iterations, i have the following output.

5000    -0.779E-05     0.1067611360       35.9723700455     153.89  <--
CONV
O_D=      1.3280529 O_OD=     13.5293023 O_TOT=     35.9723700 <--
SPRD
Delta: O_D= -0.4203063E-05 O_OD= -0.3585947E-05 O_TOT= -0.7789010E-05 <--
DLTA
------------------------------------------------------------------------------

Writing checkpoint file wannier.chk... done

Final State
WF centre and spread    1  (  3.247190,  2.493708,  2.500549 )
4.45556478
WF centre and spread    2  (  2.655890,  3.371382,  4.005976 )
3.97975995
WF centre and spread    3  (  3.925272,  3.958522,  3.273421 )
3.87255905
WF centre and spread    4  (  3.411440,  3.488027,  0.348610 )
0.86588370
WF centre and spread    5  (  2.647081,  3.938821,  2.527976 )
4.95824680
WF centre and spread    6  (  3.873078,  2.511056,  3.972998 )
4.92187304
WF centre and spread    7  (  0.297622, -0.292990, -0.117681 )
0.86670025
WF centre and spread    8  (  0.000176, -0.000676,  0.000079 )
0.94618768
WF centre and spread    9  (  0.000871, -0.003207,  0.003153 )
4.69407539
WF centre and spread   10  ( -0.012122,  0.015525, -0.000085 )
4.67783625
WF centre and spread   11  ( -0.370062, -0.202451,  0.094996 )
0.86413497
WF centre and spread   12  ( -0.066680,  0.278451, -0.326307 )
0.86954817
Sum of centres and spreads ( 19.609756, 19.556168, 16.283685 )
35.97237005

Spreads (Ang^2)       Omega I      =    21.115014787
================       Omega D      =     1.328052937
Omega OD     =    13.529302321
Final Spread (Ang^2)       Omega Total  =    35.972370045

would be well converged.

I have taken the random projections as well, but from that carrier density
from my Fermi surface plot is not coming out to be the same as the reported
one.

I would be very thankful to you.

Thanks
With Regards,
Research Scholar
Department of Physics
Indian Institute of Technology,Ropar.

"Everybody is a genius. But if you judge a fish by its ability to climb a
tree, it will live its whole life believing that it is stupid"
--Albert Einstein
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