[Wannier] Question about searcg_shell: cell too long?
Han Hsu
hsuhan at cems.umn.edu
Sat Jun 14 00:14:03 CEST 2008
Hello Wannier90 users,
I am trying to calculate MLWFs of LaCoO3. When using wannier90.x -pp to get
nnkp file, an error occur:
Unable to satisfy B1 with any of the first 12 shells
Your cell might be very long, or you may have an irregular MP grid
Try increasing the parameter search_shells in the win file (default=12)
So I increase the number of shells. Same thing happened for search_shells =
13, ... 196. Then, when I set search_shells = 197, suddenly thousands
nearest neighbors are found, and I got following error message
kmesh_get: something wrong, found too many nearest neighbours
LaCoO3 has R-3c symmetry, rhombohedral unit cell. In PWscf, its celldm(1)=
10.086259 a.u., and celldm(4)= 0.482720. For k_point mesh, 8 X 8 X 8 is
used. The win file is attached at the end of this post. It is hard to
imagine such cell could be too long.
I really appreciate any response and hint. Thank you!
Han
!-------------
! Job Control
!-------------
!restart = plot ! To specify the restarting mode
iprint = 3
exclude_bands = 1-16, 47-48 ! Exlude the undesired bands,
search_shells = 197
!length_unit = bohr
!-------------
! Wannierise
!-------------
num_iter = 100
!conv_window = 2 ! > 1 to activate
!Conv_tol = 1.0E-10 ! (in Ang^2)
!guiding_centres = T
!------------
! System
!------------
num_wann = 30
!num_bands = 46
begin unit_cell_cart
bohr
5.12953848 -2.96153745 8.16392898
0.00000000 5.92307490 8.16392898
-5.12953848 -2.96153745 8.16392898
end unit_cell_cart
begin atoms_frac
La 0.250000000 0.250000000 0.250000000
La 0.750000000 0.750000000 0.750000000
Co 0.000000000 0.000000000 0.000000000
Co 0.500000000 0.500000000 0.500000000
O 0.807523753 -0.307523753 0.250000000
O 0.250000000 0.807523753 -0.307523753
O -0.307523753 0.250000000 0.807523753
O 0.192476247 1.307523753 0.750000000
O 0.750000000 0.192476247 1.307523753
O 1.307523753 0.750000000 0.192476247
end atoms_frac
begin projections
Co:l=2, mr=2
Co:l=2, mr=3
Co:l=2, mr=5
O:l=0
O:l=1, mr=1
O:l=1, mr=2
O:l=1, mr=3
end projections
mp_grid = 8 8 8
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!----------------
! Disentanglement
!----------------
!Edit later for metallic system
!----------------
! Post processing
!---------------
! To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 2
!restart = plot
! To plot Band Structure
!bands_plot =T
!begin kpoint_path
!L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
!G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
!X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
!K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
!end kpoint_path
__________________________________________________
Han Hsu, Ph.D.
Postdoctoral Associate
Department of Chemical Engineering & Materials Science
University of Minnesota
http://www.cems.umn.edu/~hsuhan
__________________________________________________
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