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Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 78

wannier90-2.0.0-1.fc18.i686.rpm

## Valence states ##
num_wann        = 15
####################

## Valence + conduction states ##
#num_wann        = 18
#num_bands       = 90
#dis_froz_max    = -6.0
#dis_win_max     =  4.0
#dis_num_iter    =  100
#################################

num_iter        = 100
conv_tol        = 1e-10
conv_window     = 5

translate_home_cell=true

guiding_centres = true

iprint          = 2

## Plotting #################
#restart             = plot
#wannier_plot        = true
#wannier_plot_format = cube
#wannier_plot_list   = 1,7,13
#############################

mp_grid         : 1 1 1
gamma_only      = true

begin kpoints
0.0000  0.0000   0.0000
end kpoints

begin atoms_cart
Bohr
C     15.628439779     15.000000000  15.00
C     14.309410418     17.284679795  15.00
C     11.671351697     17.284679795  15.00
C     10.352322336     15.000000000  15.00
C     11.671351697     12.715320205  15.00
C     14.309410418     12.715320205  15.00
H     17.675013988     15.000000000  15.00
H     15.333642386     19.057243606  15.00
H     10.647119729     19.057243606  15.00
H      8.305748128     15.000000000  15.00
H     10.647119729     10.942756393  15.00
H     15.333642386     10.942756393  15.00
end atoms_cart

## Valence states ##
begin projections
random
end projections
####################

## Valence + conduction states ##
#begin projections
#Bohr
#H:s
#c=  13.0,  12.7,  15.0 : s
#c=  13.0,  17.3,  15.0 : s
#c=  11.0,  16.1,  15.0 : s
#c=  11.0,  13.9,  15.0 : s
#c=  15.0,  13.9,  15.0 : s
#c=  15.0,  16.1,  15.0 : s
#C:pz
#end projections
#################################
begin unit_cell_cart
bohr
  30.000   0.0000000   0.000
   0.000  30.0000000   0.000
   0.000   0.0000000  30.000
end_unit_cell_cart