Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 100

wannier90-2.0.0-1.fc18.i686.rpm

num_bands       = 1100
num_wann        =  550
conv_tol        = 1.0d-9
conv_window     = 20

translate_home_cell = .true.

dis_win_max     = 7.5
dis_froz_max    = -2.30
dis_conv_tol    = 1.0d-9
dis_conv_window = 20
guiding_centres = .true.
num_print_cycles = 10

# Transport
transport = .true.
transport_mode = lcr
tran_read_ht = .false.
one_dim_axis = z
fermi_energy = -2.30
tran_win_min = -25
tran_win_max = 6
tran_energy_step = 0.01
translation_centre_frac = 0.0 0.0 0.5
tran_num_cell_ll = 2
tran_num_ll = 100

dist_cutoff = 13.35
dist_cutoff_mode = one_dim

! SYSTEM
begin unit_cell_cart
bohr
 26.2945 0.00 0.00
 0.00 25.9316359 0.00
 0.00 0.00 88.55198765
end unit_cell_cart

! KPOINTS
mp_grid : 1 1 1
gamma_only = .true.

begin kpoints
0.0000  0.0000  0.0000
end kpoints

begin atoms_cart
Ang
C     1.58342228     1.15042363     0.00000000
C     0.60481349     1.86142453     2.13000000
C    -0.60481349     1.86142453     4.26000000
C    -1.58342228     1.15042363     6.39000000
C    -1.95721758     0.00000000     8.52000000
C    -1.58342228    -1.15042363    10.65000000
C    -0.60481349    -1.86142453    12.78000000
C     0.60481349    -1.86142453    14.91000000
C     1.58342228    -1.15042363    17.04000000
C     1.95721758    -0.00000000    19.17000000
C     1.58342228     1.15042363    21.30000000
Si     0.60481349     1.86142453    23.43000000
C    -0.60481349     1.86142453    25.56000000
C    -1.58342228     1.15042363    27.69000000
C    -1.95721758     0.00000000    29.82000000
C    -1.58342228    -1.15042363    31.95000000
C    -0.60481349    -1.86142453    34.08000000
C     0.60481349    -1.86142453    36.21000000
C     1.58342228    -1.15042363    38.34000000
C     1.95721758    -0.00000000    40.47000000
C     1.58342228     1.15042363    42.60000000
C     0.60481349     1.86142453    44.73000000
C    -0.60481349     1.86142453     0.00000000
C    -1.58342228     1.15042363     2.13000000
C    -1.95721758     0.00000000     4.26000000
C    -1.58342228    -1.15042363     6.39000000
C    -0.60481349    -1.86142453     8.52000000
C     0.60481349    -1.86142453    10.65000000
C     1.58342228    -1.15042363    12.78000000
C     1.95721758    -0.00000000    14.91000000
C     1.58342228     1.15042363    17.04000000
C     0.60481349     1.86142453    19.17000000
C    -0.60481349     1.86142453    21.30000000
C    -1.58342228     1.15042363    23.43000000
C    -1.95721758     0.00000000    25.56000000
C    -1.58342228    -1.15042363    27.69000000
C    -0.60481349    -1.86142453    29.82000000
C     0.60481349    -1.86142453    31.95000000
C     1.58342228    -1.15042363    34.08000000
C     1.95721758    -0.00000000    36.21000000
C     1.58342228     1.15042363    38.34000000
C     0.60481349     1.86142453    40.47000000
C    -0.60481349     1.86142453    42.60000000
C    -1.58342228     1.15042363    44.73000000
C    -1.95721758     0.00000000     0.00000000
C    -1.58342228    -1.15042363     2.13000000
C    -0.60481349    -1.86142453     4.26000000
C     0.60481349    -1.86142453     6.39000000
C     1.58342228    -1.15042363     8.52000000
C     1.95721758    -0.00000000    10.65000000
C     1.58342228     1.15042363    12.78000000
C     0.60481349     1.86142453    14.91000000
C    -0.60481349     1.86142453    17.04000000
C    -1.58342228     1.15042363    19.17000000
C    -1.95721758     0.00000000    21.30000000
C    -1.58342228    -1.15042363    23.43000000
C    -0.60481349    -1.86142453    25.56000000
C     0.60481349    -1.86142453    27.69000000
C     1.58342228    -1.15042363    29.82000000
C     1.95721758    -0.00000000    31.95000000
C     1.58342228     1.15042363    34.08000000
C     0.60481349     1.86142453    36.21000000
C    -0.60481349     1.86142453    38.34000000
C    -1.58342228     1.15042363    40.47000000
C    -1.95721758     0.00000000    42.60000000
C    -1.58342228    -1.15042363    44.73000000
C    -0.60481349    -1.86142453     0.00000000
C     0.60481349    -1.86142453     2.13000000
C     1.58342228    -1.15042363     4.26000000
C     1.95721758    -0.00000000     6.39000000
C     1.58342228     1.15042363     8.52000000
C     0.60481349     1.86142453    10.65000000
C    -0.60481349     1.86142453    12.78000000
C    -1.58342228     1.15042363    14.91000000
C    -1.95721758     0.00000000    17.04000000
C    -1.58342228    -1.15042363    19.17000000
C    -0.60481349    -1.86142453    21.30000000
C     0.60481349    -1.86142453    23.43000000
C     1.58342228    -1.15042363    25.56000000
C     1.95721758    -0.00000000    27.69000000
C     1.58342228     1.15042363    29.82000000
C     0.60481349     1.86142453    31.95000000
C    -0.60481349     1.86142453    34.08000000
C    -1.58342228     1.15042363    36.21000000
C    -1.95721758     0.00000000    38.34000000
C    -1.58342228    -1.15042363    40.47000000
C    -0.60481349    -1.86142453    42.60000000
C     0.60481349    -1.86142453    44.73000000
C     1.58342228    -1.15042363     0.00000000
C     1.95721758    -0.00000000     2.13000000
C     1.58342228     1.15042363     4.26000000
C     0.60481349     1.86142453     6.39000000
C    -0.60481349     1.86142453     8.52000000
C    -1.58342228     1.15042363    10.65000000
C    -1.95721758     0.00000000    12.78000000
C    -1.58342228    -1.15042363    14.91000000
C    -0.60481349    -1.86142453    17.04000000
C     0.60481349    -1.86142453    19.17000000
C     1.58342228    -1.15042363    21.30000000
C     1.95721758    -0.00000000    23.43000000
C     1.58342228     1.15042363    25.56000000
C     0.60481349     1.86142453    27.69000000
C    -0.60481349     1.86142453    29.82000000
C    -1.58342228     1.15042363    31.95000000
C    -1.95721758    -0.00000000    34.08000000
C    -1.58342228    -1.15042363    36.21000000
C    -0.60481349    -1.86142453    38.34000000
C     0.60481349    -1.86142453    40.47000000
C     1.58342228    -1.15042363    42.60000000
C     1.95721758     0.00000000    44.73000000
C     1.58342228    -1.15042363     1.42000000
C     1.95721758     0.00000000     3.55000000
C     1.58342228     1.15042363     5.68000000
C     0.60481349     1.86142453     7.81000000
C    -0.60481349     1.86142453     9.94000000
C    -1.58342228     1.15042363    12.07000000
C    -1.95721758     0.00000000    14.20000000
C    -1.58342228    -1.15042363    16.33000000
C    -0.60481349    -1.86142453    18.46000000
C     0.60481349    -1.86142453    20.59000000
C     1.58342228    -1.15042363    22.72000000
C     1.95721758     0.00000000    24.85000000
C     1.58342228     1.15042363    26.98000000
C     0.60481349     1.86142453    29.11000000
C    -0.60481349     1.86142453    31.24000000
C    -1.58342228     1.15042363    33.37000000
C    -1.95721758     0.00000000    35.50000000
C    -1.58342228    -1.15042363    37.63000000
C    -0.60481349    -1.86142453    39.76000000
C     0.60481349    -1.86142453    41.89000000
C     1.58342228    -1.15042363    44.02000000
C     1.95721758    -0.00000000    46.15000000
C     1.58342228     1.15042363     1.42000000
C     0.60481349     1.86142453     3.55000000
C    -0.60481349     1.86142453     5.68000000
C    -1.58342228     1.15042363     7.81000000
C    -1.95721758    -0.00000000     9.94000000
C    -1.58342228    -1.15042363    12.07000000
C    -0.60481349    -1.86142453    14.20000000
C     0.60481349    -1.86142453    16.33000000
C     1.58342228    -1.15042363    18.46000000
C     1.95721758     0.00000000    20.59000000
C     1.58342228     1.15042363    22.72000000
C     0.60481349     1.86142453    24.85000000
C    -0.60481349     1.86142453    26.98000000
C    -1.58342228     1.15042363    29.11000000
C    -1.95721758     0.00000000    31.24000000
C    -1.58342228    -1.15042363    33.37000000
C    -0.60481349    -1.86142453    35.50000000
C     0.60481349    -1.86142453    37.63000000
C     1.58342228    -1.15042363    39.76000000
C     1.95721758    -0.00000000    41.89000000
C     1.58342228     1.15042363    44.02000000
C     0.60481349     1.86142453    46.15000000
C    -0.60481349     1.86142453     1.42000000
C    -1.58342228     1.15042363     3.55000000
C    -1.95721758    -0.00000000     5.68000000
C    -1.58342228    -1.15042363     7.81000000
C    -0.60481349    -1.86142453     9.94000000
C     0.60481349    -1.86142453    12.07000000
C     1.58342228    -1.15042363    14.20000000
C     1.95721758     0.00000000    16.33000000
C     1.58342228     1.15042363    18.46000000
C     0.60481349     1.86142453    20.59000000
C    -0.60481349     1.86142453    22.72000000
C    -1.58342228     1.15042363    24.85000000
C    -1.95721758     0.00000000    26.98000000
C    -1.58342228    -1.15042363    29.11000000
C    -0.60481349    -1.86142453    31.24000000
C     0.60481349    -1.86142453    33.37000000
C     1.58342228    -1.15042363    35.50000000
C     1.95721758    -0.00000000    37.63000000
C     1.58342228     1.15042363    39.76000000
C     0.60481349     1.86142453    41.89000000
C    -0.60481349     1.86142453    44.02000000
C    -1.58342228     1.15042363    46.15000000
C    -1.95721758     0.00000000     1.42000000
C    -1.58342228    -1.15042363     3.55000000
C    -0.60481349    -1.86142453     5.68000000
C     0.60481349    -1.86142453     7.81000000
C     1.58342228    -1.15042363     9.94000000
C     1.95721758     0.00000000    12.07000000
C     1.58342228     1.15042363    14.20000000
C     0.60481349     1.86142453    16.33000000
C    -0.60481349     1.86142453    18.46000000
C    -1.58342228     1.15042363    20.59000000
C    -1.95721758     0.00000000    22.72000000
C    -1.58342228    -1.15042363    24.85000000
C    -0.60481349    -1.86142453    26.98000000
C     0.60481349    -1.86142453    29.11000000
C     1.58342228    -1.15042363    31.24000000
C     1.95721758    -0.00000000    33.37000000
C     1.58342228     1.15042363    35.50000000
C     0.60481349     1.86142453    37.63000000
C    -0.60481349     1.86142453    39.76000000
C    -1.58342228     1.15042363    41.89000000
C    -1.95721758     0.00000000    44.02000000
C    -1.58342228    -1.15042363    46.15000000
C    -0.60481349    -1.86142453     1.42000000
C     0.60481349    -1.86142453     3.55000000
C     1.58342228    -1.15042363     5.68000000
C     1.95721758     0.00000000     7.81000000
C     1.58342228     1.15042363     9.94000000
C     0.60481349     1.86142453    12.07000000
C    -0.60481349     1.86142453    14.20000000
C    -1.58342228     1.15042363    16.33000000
C    -1.95721758     0.00000000    18.46000000
C    -1.58342228    -1.15042363    20.59000000
C    -0.60481349    -1.86142453    22.72000000
C     0.60481349    -1.86142453    24.85000000
C     1.58342228    -1.15042363    26.98000000
C     1.95721758    -0.00000000    29.11000000
C     1.58342228     1.15042363    31.24000000
C     0.60481349     1.86142453    33.37000000
C    -0.60481349     1.86142453    35.50000000
C    -1.58342228     1.15042363    37.63000000
C    -1.95721758     0.00000000    39.76000000
C    -1.58342228    -1.15042363    41.89000000
C    -0.60481349    -1.86142453    44.02000000
C     0.60481349    -1.86142453    46.15000000
end atoms_cart

begin projections
Ang
c=-1.58,-1.15,2.84:s
c=-1.58,1.15,2.84:s
c=0.60,1.86,2.84:s
c=1.96,0.00,2.84:s
c=0.60,-1.86,2.84:s
c=-1.95,0.00,0.71:s
c=-0.60,1.86,0.71:s
c=1.58,1.15,0.71:s
c=1.58,-1.15,0.71:s
c=-0.60,-1.86,0.71:s
c=-1.76,-0.57,1.77:s
c=-1.76,0.57,1.77:s
c=-1.09,1.50,1.77:s
c=0.00,1.86,1.77:s
c=1.09,1.50,1.77:s
c=1.76,0.57,1.77:s
c=1.76,-0.57,1.77:s
c=1.09,-1.50,1.77:s
c=0.00,-1.86,1.77:s
c=-1.09,-1.50,1.77:s
c=-1.76,-0.57,3.90:s
c=-1.76,0.57,3.90:s
c=-1.09,1.50,3.90:s
c=0.00,1.86,3.90:s
c=1.09,1.50,3.90:s
c=1.76,0.57,3.90:s
c=1.76,-0.57,3.90:s
c=1.09,-1.50,3.90:s
c=0.00,-1.86,3.90:s
c=-1.09,-1.50,3.90:s
c=1.58342228,1.15042363,0.0:pz:z=0.809016993454,0.587785253559,0.0:x=0,0,1
c=0.60481349,1.86142453,2.13:pz:z=0.309016993059,0.951056516723,0.0:x=0,0,1
c=-0.60481349,1.86142453,0.0:pz:z=-0.951056516723,0.309016993059,0.0:x=0,0,1
c=-1.58342228,1.15042363,2.13:pz:z=-0.587785253559,0.809016993454,0.0:x=0,0,1
c=-1.95721758,0.0,0.0:pz:z=-1.0,0.0,0.0:x=0,0,1
c=-1.58342228,-1.15042363,2.13:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1
c=-0.60481349,-1.86142453,0.0:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1
c=0.60481349,-1.86142453,2.13:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1
c=1.58342228,-1.15042363,0.0:pz:z=0.809016993454,-0.587785253559,0.0:x=0,0,1
c=1.95721758,-0.0,2.13:pz:z=-1.0,0.0,0.0:x=0,0,1
c=1.58342228,-1.15042363,1.42:pz:z=0.809016993454,-0.587785253559,0.0:x=0,0,1
c=1.95721758,0.0,3.55:pz:z=-1.0,0.0,0.0:x=0,0,1
c=1.58342228,1.15042363,1.42:pz:z=0.809016993454,0.587785253559,0.0:x=0,0,1
c=0.60481349,1.86142453,3.55:pz:z=0.309016993059,0.951056516723,0.0:x=0,0,1
c=-0.60481349,1.86142453,1.42:pz:z=-0.951056516723,0.309016993059,0.0:x=0,0,1
c=-1.58342228,1.15042363,3.55:pz:z=-0.587785253559,0.809016993454,0.0:x=0,0,1
c=-1.95721758,0.0,1.42:pz:z=-1.0,0.0,0.0:x=0,0,1
c=-1.58342228,-1.15042363,3.55:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1
c=-0.60481349,-1.86142453,1.42:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1
c=0.60481349,-1.86142453,3.55:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1
c=-1.58,-1.15,7.1:s
c=-1.58,1.15,7.1:s
c=0.60,1.86,7.1:s
c=1.96,0.00,7.1:s
c=0.60,-1.86,7.1:s
c=-1.95,0.00,4.97:s
c=-0.60,1.86,4.97:s
c=1.58,1.15,4.97:s
c=1.58,-1.15,4.97:s
c=-0.60,-1.86,4.97:s
c=-1.76,-0.57,6.03:s
c=-1.76,0.57,6.03:s
c=-1.09,1.50,6.03:s
c=0.00,1.86,6.03:s
c=1.09,1.50,6.03:s
c=1.76,0.57,6.03:s
c=1.76,-0.57,6.03:s
c=1.09,-1.50,6.03:s
c=0.00,-1.86,6.03:s
c=-1.09,-1.50,6.03:s
c=-1.76,-0.57,8.16:s
c=-1.76,0.57,8.16:s
c=-1.09,1.50,8.16:s
c=0.00,1.86,8.16:s
c=1.09,1.50,8.16:s
c=1.76,0.57,8.16:s
c=1.76,-0.57,8.16:s
c=1.09,-1.50,8.16:s
c=0.00,-1.86,8.16:s
c=-1.09,-1.50,8.16:s
c=1.58342228,1.15042363,4.26:pz:z=0.809016993454,0.587785253559,0.0:x=0,0,1
c=0.60481349,1.86142453,6.39:pz:z=0.309016993059,0.951056516723,0.0:x=0,0,1
c=-0.60481349,1.86142453,4.26:pz:z=-0.951056516723,0.309016993059,0.0:x=0,0,1
c=-1.58342228,1.15042363,6.39:pz:z=-0.587785253559,0.809016993454,0.0:x=0,0,1
c=-1.95721758,0.0,4.26:pz:z=-1.0,0.0,0.0:x=0,0,1
c=-1.58342228,-1.15042363,6.39:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1
c=-0.60481349,-1.86142453,4.26:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1
c=0.60481349,-1.86142453,6.39:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1
c=1.58342228,-1.15042363,4.26:pz:z=0.809016993454,-0.587785253559,0.0:x=0,0,1
c=1.95721758,-0.0,6.39:pz:z=-1.0,0.0,0.0:x=0,0,1
c=1.58342228,-1.15042363,5.68:pz:z=0.809016993454,-0.587785253559,0.0:x=0,0,1
c=1.95721758,0.0,7.81:pz:z=-1.0,0.0,0.0:x=0,0,1
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end projections