[Wannier] Wannier function centers at wrong positions

Jan Felix Binder janfelix.binder at epfl.ch
Fri Apr 9 18:02:37 CEST 2010


Hello,
I used the W90 code with PWscf (QE 4.1.2) to calculate MLWF for a 
amorphous structure (gamma point only, 234 atoms, 606 wf).
All WF convered to reasonable values. Most of the centers are at the 
right positions, but approximately 10 centers hang somewhere around.
What can be wrong?

I add the imported lines of the input file:
 gamma_only = .true.
num_iter         =  100
dis_num_iter     =  200
conv_window = 10
conv_noise_amp = 1
conv_noise_num = 10
dis_mix_ratio = 0.3
guiding_centres = .true.

iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10

length_unit      =  Ang

num_wann = 606
num_bands=606

exclude_bands : 607-614

Begin Projections
random
End Projections

translate_home_cell=.true.
write_xyz=.true.

begin unit_cell_cart
 bohr
47.65304  0.00000  0.00000
 0.00000 23.82652  0.00000
 0.00000  0.00000 23.82652
end unit_cell_cart

Thank you for help!
Felix Binder

EPFL Lausanne



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