[Wannier] Wannier functions for phosphorene

[Vahid Askarpour]

Dear Wannier Users,

I am posting my results for those who may be trying to run on phosphorene. The site-projected DOS suggests p-type orbitals around the Fermi energy. So the starting projection is px,py and pz. For 4 atoms, we are looking at 12 Wannier functions. After several oscillations, the disentanglement converged at ~34000 steps. There might be other projections that converge faster and the experts may want to comment on this. The .win file and the final spreads are given below.

Vahid


num_bands  = 24    ! Number of bands in DFT runs
num_wann   =  12
dis_num_iter= 50000
num_iter    = 500
guiding_centres = T 
dis_win_max = 2.8  ! This window includes 10 valence+6 conduction bands. Other higher bands will be disentangled by the code.
dis_froz_max= -8.4  ! This window freezes the lowest 4 valence bands that are likely of s-type nature.
dis_mix_ratio=0.6
wannier_plot = true

begin atoms_frac
P        0.010000000   0.081349295   0.069246404
P        0.010000000   0.918650702   0.000568359
P        0.510000000   0.418650705   0.069246404
P        0.510000000   0.581349298   0.000568359
end atoms_frac

begin projections
P:px;py;pz
end projections

begin unit_cell_cart
bohr
6.16302463 0 0 
0 8.23336025 0
0 0 57.9423435
end_unit_cell_cart

mp_grid : 10 10  1

begin kpoints
0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.1000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.2000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.3000000000000 0.0000000000000 0.0100000000000
0.0000000000000 0.4000000000000 0.0000000000000 0.0100000000000
…..
…..
end kpoints



 Final State
  WF centre and spread    1  (  0.242787,  0.174703,  2.574026 )     1.75469080
  WF centre and spread    2  (  0.847509,  1.088620,  1.872916 )     1.59906375
  WF centre and spread    3  ( -0.317262, -0.020831,  1.621790 )     2.15003602
  WF centre and spread    4  ( -0.177561,  4.182205, -0.433382 )     1.75468767
  WF centre and spread    5  (  0.847850,  3.267964, -0.086775 )     1.51341415
  WF centre and spread    6  (  0.382490,  4.377736,  0.518854 )     2.15003893
  WF centre and spread    7  (  1.452709,  2.004344,  2.573599 )     1.75346036
  WF centre and spread    8  (  2.478709,  1.088942,  2.227419 )     1.51341362
  WF centre and spread    9  (  2.013757,  2.199224,  1.620709 )     2.15028418
  WF centre and spread   10  (  1.873851,  2.352565, -0.432955 )    1.75346401
  WF centre and spread   11  (  2.479049,  3.268287,  0.267728 )    1.59906564
  WF centre and spread   12  (  1.312801,  2.157681,  0.519933 )    2.15028322
  Sum of centres and spreads ( 13.436689, 26.141440, 12.843862 )    21.84190236
 
         Spreads (Ang^2)       Omega I      =    19.457678400
        ================       Omega D      =     0.027123175
                               Omega OD     =     2.357100786
    Final Spread (Ang^2)       Omega Total  =    21.841902361