[Wannier] Wannier functions for phosphorene

Vahid Askarpour vh261281 at dal.ca
Sun May 1 14:07:25 CEST 2016


Dear Wannier Users,

In the Wannier forum (http://mailman.qe-forge.org/pipermail/wannier/2015-June/001041.html),
it is suggested that Wannier functions can be generated for phosphorene (10 valence+6 conduction) using sp3 projection but I noticed that the spreads are large. I have included the .win file at the end. The windows are consistent with the energy values in the .eig file.

Final State
WF centre and spread    1  (  0.058106,  0.364134,  2.203320 )     6.42369489
WF centre and spread    2  (  0.363382,  0.029268,  1.768449 )     5.62174328
WF centre and spread    3  ( -0.172524,  0.579602,  1.691755 )     4.81604151
WF centre and spread    4  ( -0.341139,  0.008715,  2.377388 )     2.87367367
WF centre and spread    5  (  0.360205,  4.104384,  0.301798 )     6.77275356
WF centre and spread    6  (  0.278114,  3.655974, -0.149721 )     9.99901839
WF centre and spread    7  ( -0.333338,  4.269468, -0.284828 )     2.58433508
WF centre and spread    8  ( -0.275708,  3.519428,  0.280193 )     5.61317656
WF centre and spread    9  (  1.991154,  2.086262,  2.485397 )     3.43708409
WF centre and spread   10  (  1.873663,  1.416381,  1.724219 )     4.87405020
WF centre and spread   11  (  1.241545,  1.999978,  1.887498 )     8.12099445
WF centre and spread   12  (  1.156877,  1.269852,  2.309786 )     6.38132297
WF centre and spread   13  (  1.763745,  2.722892,  0.508121 )     5.00442371
WF centre and spread   14  (  2.010286,  2.198255, -0.297114 )     2.96185255
WF centre and spread   15  (  1.402020,  2.786170, -0.099259 )     9.53353884
WF centre and spread   16  (  1.312590,  2.118950,  0.458781 )     5.36088784
Sum of centres and spreads ( 12.688979, 33.129715, 17.165781 )    90.37859158

Spreads (Ang^2)       Omega I      =    50.276462026
================       Omega D      =     0.742952236
Omega OD     =    39.359177316
Final Spread (Ang^2)       Omega Total  =    90.378591577


I do get very small spreads when I consider only the valence bands though. I would appreciate any suggestions as to how the spreads can be minimized.

Thank you,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS Canada


num_wann        =  16
num_iter        = 100
dis_win_max=6
dis_froz_max= -0.1

begin atoms_frac
P        0.010000000   0.081190508   0.152288548
P        0.010000000   0.918809429   0.001303918
P        0.510000000   0.418809492   0.152288548
P        0.510000000   0.581190571   0.001303918
end atoms_frac

begin projections
P:sp3
end projections

begin unit_cell_cart
bohr
6.166298 0 0 
0 8.2238498 0
0 0 26.362484
end_unit_cell_cart

mp_grid : 10 10  1

begin kpoints
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
0.0000000000000 0.5000000000000 0.0000000000000 0.0100000000000
…..
…..
end kpoints


More information about the Wannier mailing list