[Wannier] About transport calculation by lcr mode

jchuang jchuang at pub.iams.sinica.edu.tw
Tue Jul 10 03:55:50 CEST 2012


Dear all,

I would like to compute the transport of dithio-benzene with "lcr mode". So,
I build a structure like this:

 

             H           H

               \         /

                C  -  C

               /         \

CNT(5,5) - S - C          C - S - CNT(5,5)

               \         /

                C  -  C

               /         \

             H           H

 

The CNTs are used as electrodes.

 

Here shows the picture of this structure:

http://imgur.com/I4NAe

 

#####################

 

Projection:

All carbon with pz orbital projection.

C-C bond, C-S bond with s orbital projection.

 

#####################

 

After the last step "wannier90.x  ${case_name}", I found an error in my
"wout file":

 

Reading cpd.unkg  file

 

 Sorting WFs into principal layers

 

 Inconsistent number of groups among principal layers: restarting sorting...

 

 Sorting WFs into principal layers

 

 Exiting.......

 Sorting techniques exhausted: Inconsistent number of groups among principal
layers

 

#####################

 

My question is:

1.     (a) Is this a proper structure to do the transport calculation of
single dithio-benzene by "lcr mode"?

(b) If not, what kind of structure should I use?

2.     (a) The error message in wout file tell me "the size of PL1, PL2,
PL3, PL4 are inconsistent". But why?

(b) How do I fix this problem?

(c) Does the sequence of atoms or projections affect the WF sorting process?

 

Any advice will be greatly appreciated.

 

Jo-Chin, Huang, IAMS, Sinica, Taiwan

 

#####################

#####################

 

Here are win and pw2win file:

 

win:

num_bands       = 1100

num_wann        =  461

conv_tol        = 1.0d-9

conv_window     = 20

 

translate_home_cell = .true.

 

dis_win_max     = 7.5

dis_froz_max    = -2.2795

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 = -2.2795

tran_win_min = -25

tran_win_max = 6

tran_energy_step = 0.01

translation_centre_frac = 0.0 0.0 0.52

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 88.5537493815

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  1.583422280   1.150423630   0.000000000

C  1.583422280   -1.150423630   0.000000000

C  -0.604813490   1.861424530   0.000000000

C  -0.604813490   -1.861424530   0.000000000

C  -1.957217580   0.000000000   0.000000000

C  1.583422280   1.150423630   1.420000000

C  1.583422280   -1.150423630   1.420000000

C  -0.604813490   1.861424530   1.420000000

C  -0.604813490   -1.861424530   1.420000000

C  -1.957217580   0.000000000   1.420000000

C  0.604813490   1.861424530   2.130000000

C  0.604813490   -1.861424530   2.130000000

C  1.957217580   0.000000000   2.130000000

C  -1.583422280   1.150423630   2.130000000

C  -1.583422280   -1.150423630   2.130000000

C  0.604813490   1.861424530   3.550000000

C  0.604813490   -1.861424530   3.550000000

C  1.957217580   0.000000000   3.550000000

C  -1.583422280   1.150423630   3.550000000

C  -1.583422280   -1.150423630   3.550000000

C  1.583422280   1.150423630   4.260000000

C  1.583422280   -1.150423630   4.260000000

C  -0.604813490   1.861424530   4.260000000

C  -0.604813490   -1.861424530   4.260000000

C  -1.957217580   0.000000000   4.260000000

C  1.583422280   1.150423630   5.680000000

C  1.583422280   -1.150423630   5.680000000

C  -0.604813490   1.861424530   5.680000000

C  -0.604813490   -1.861424530   5.680000000

C  -1.957217580   0.000000000   5.680000000

C  0.604813490   1.861424530   6.390000000

C  0.604813490   -1.861424530   6.390000000

C  1.957217580   0.000000000   6.390000000

C  -1.583422280   1.150423630   6.390000000

C  -1.583422280   -1.150423630   6.390000000

C  0.604813490   1.861424530   7.810000000

C  0.604813490   -1.861424530   7.810000000

C  1.957217580   0.000000000   7.810000000

C  -1.583422280   1.150423630   7.810000000

C  -1.583422280   -1.150423630   7.810000000

C  1.583422280   1.150423630   8.520000000

C  1.583422280   -1.150423630   8.520000000

C  -0.604813490   1.861424530   8.520000000

C  -0.604813490   -1.861424530   8.520000000

C  -1.957217580   0.000000000   8.520000000

C  1.583422280   1.150423630   9.940000000

C  1.583422280   -1.150423630   9.940000000

C  -0.604813490   1.861424530   9.940000000

C  -0.604813490   -1.861424530   9.940000000

C  -1.957217580   0.000000000   9.940000000

C  0.604813490   1.861424530   10.650000000

C  0.604813490   -1.861424530   10.650000000

C  1.957217580   0.000000000   10.650000000

C  -1.583422280   1.150423630   10.650000000

C  -1.583422280   -1.150423630   10.650000000

C  0.604813490   1.861424530   12.070000000

C  0.604813490   -1.861424530   12.070000000

C  1.957217580   0.000000000   12.070000000

C  -1.583422280   1.150423630   12.070000000

C  -1.583422280   -1.150423630   12.070000000

C  1.583422280   1.150423630   12.780000000

C  1.583422280   -1.150423630   12.780000000

C  -0.604813490   1.861424530   12.780000000

C  -0.604813490   -1.861424530   12.780000000

C  -1.957217580   0.000000000   12.780000000

C  1.583422280   1.150423630   14.200000000

C  1.583422280   -1.150423630   14.200000000

C  -0.604813490   1.861424530   14.200000000

C  -0.604813490   -1.861424530   14.200000000

C  -1.957217580   0.000000000   14.200000000

C  0.604813490   1.861424530   14.910000000

C  0.604813490   -1.861424530   14.910000000

C  1.957217580   0.000000000   14.910000000

C  -1.583422280   1.150423630   14.910000000

C  -1.583422280   -1.150423630   14.910000000

C  0.604813490   1.861424530   16.330000000

C  0.604813490   -1.861424530   16.330000000

C  1.957217580   0.000000000   16.330000000

C  -1.583422280   1.150423630   16.330000000

C  -1.583422280   -1.150423630   16.330000000

C  1.583422280   1.150423630   17.040000000

C  1.583422280   -1.150423630   17.040000000

C  -0.604813490   1.861424530   17.040000000

C  -0.604813490   -1.861424530   17.040000000

C  -1.957217580   0.000000000   17.040000000

C  1.583422280   1.150423630   18.460000000

C  1.583422280   -1.150423630   18.460000000

C  -0.604813490   1.861424530   18.460000000

C  -0.604813490   -1.861424530   18.460000000

C  -1.957217580   0.000000000   18.460000000

C  0.604813490   1.861424530   19.170000000

C  0.604813490   -1.861424530   19.170000000

C  1.957217580   0.000000000   19.170000000

C  -1.583422280   1.150423630   19.170000000

C  -1.583422280   -1.150423630   19.170000000

H  0.604813490   1.861424530   20.259283050

H  0.604813490   -1.861424530   20.259283050

H  -1.583422280   1.150423630   20.259283050

H  -1.583422280   -1.150423630   20.259283050

S  1.957217580   0.000000000   20.948730000

C  1.959027580   -0.038520000   22.727040000

H  1.859447580   2.122080000   22.846500000

H  2.058247580   -2.191490000   22.979590000

C  1.902337580   1.189150000   23.407160000

C  2.013907580   -1.224400000   23.479230000

C  1.900517580   1.233490000   24.801580000

C  2.011727580   -1.179330000   24.873320000

H  1.855817580   2.200220000   25.302750000

H  2.054617580   -2.111170000   25.436140000

C  1.955037580   0.048340000   25.552870000

S  1.957217580   0.000000000   27.332200000

H  0.604813490   1.861424530   28.021646950

H  0.604813490   -1.861424530   28.021646950

H  -1.583422280   1.150423630   28.021646950

H  -1.583422280   -1.150423630   28.021646950

C  0.604813490   1.861424530   29.110930000

C  0.604813490   -1.861424530   29.110930000

C  1.957217580   0.000000000   29.110930000

C  -1.583422280   1.150423630   29.110930000

C  -1.583422280   -1.150423630   29.110930000

C  1.583422280   1.150423630   29.820930000

C  1.583422280   -1.150423630   29.820930000

C  -0.604813490   1.861424530   29.820930000

C  -0.604813490   -1.861424530   29.820930000

C  -1.957217580   0.000000000   29.820930000

C  1.583422280   1.150423630   31.240930000

C  1.583422280   -1.150423630   31.240930000

C  -0.604813490   1.861424530   31.240930000

C  -0.604813490   -1.861424530   31.240930000

C  -1.957217580   0.000000000   31.240930000

C  0.604813490   1.861424530   31.950930000

C  0.604813490   -1.861424530   31.950930000

C  1.957217580   0.000000000   31.950930000

C  -1.583422280   1.150423630   31.950930000

C  -1.583422280   -1.150423630   31.950930000

C  0.604813490   1.861424530   33.370930000

C  0.604813490   -1.861424530   33.370930000

C  1.957217580   0.000000000   33.370930000

C  -1.583422280   1.150423630   33.370930000

C  -1.583422280   -1.150423630   33.370930000

C  1.583422280   1.150423630   34.080930000

C  1.583422280   -1.150423630   34.080930000

C  -0.604813490   1.861424530   34.080930000

C  -0.604813490   -1.861424530   34.080930000

C  -1.957217580   0.000000000   34.080930000

C  1.583422280   1.150423630   35.500930000

C  1.583422280   -1.150423630   35.500930000

C  -0.604813490   1.861424530   35.500930000

C  -0.604813490   -1.861424530   35.500930000

C  -1.957217580   0.000000000   35.500930000

C  0.604813490   1.861424530   36.210930000

C  0.604813490   -1.861424530   36.210930000

C  1.957217580   0.000000000   36.210930000

C  -1.583422280   1.150423630   36.210930000

C  -1.583422280   -1.150423630   36.210930000

C  0.604813490   1.861424530   37.630930000

C  0.604813490   -1.861424530   37.630930000

C  1.957217580   0.000000000   37.630930000

C  -1.583422280   1.150423630   37.630930000

C  -1.583422280   -1.150423630   37.630930000

C  1.583422280   1.150423630   38.340930000

C  1.583422280   -1.150423630   38.340930000

C  -0.604813490   1.861424530   38.340930000

C  -0.604813490   -1.861424530   38.340930000

C  -1.957217580   0.000000000   38.340930000

C  1.583422280   1.150423630   39.760930000

C  1.583422280   -1.150423630   39.760930000

C  -0.604813490   1.861424530   39.760930000

C  -0.604813490   -1.861424530   39.760930000

C  -1.957217580   0.000000000   39.760930000

C  0.604813490   1.861424530   40.470930000

C  0.604813490   -1.861424530   40.470930000

C  1.957217580   0.000000000   40.470930000

C  -1.583422280   1.150423630   40.470930000

C  -1.583422280   -1.150423630   40.470930000

C  0.604813490   1.861424530   41.890930000

C  0.604813490   -1.861424530   41.890930000

C  1.957217580   0.000000000   41.890930000

C  -1.583422280   1.150423630   41.890930000

C  -1.583422280   -1.150423630   41.890930000

C  1.583422280   1.150423630   42.600930000

C  1.583422280   -1.150423630   42.600930000

C  -0.604813490   1.861424530   42.600930000

C  -0.604813490   -1.861424530   42.600930000

C  -1.957217580   0.000000000   42.600930000

C  1.583422280   1.150423630   44.020930000

C  1.583422280   -1.150423630   44.020930000

C  -0.604813490   1.861424530   44.020930000

C  -0.604813490   -1.861424530   44.020930000

C  -1.957217580   0.000000000   44.020930000

C  0.604813490   1.861424530   44.730930000

C  0.604813490   -1.861424530   44.730930000

C  1.957217580   0.000000000   44.730930000

C  -1.583422280   1.150423630   44.730930000

C  -1.583422280   -1.150423630   44.730930000

C  0.604813490   1.861424530   46.150930000

C  0.604813490   -1.861424530   46.150930000

C  1.957217580   0.000000000   46.150930000

C  -1.583422280   1.150423630   46.150930000

C  -1.583422280   -1.150423630   46.150930000

end atoms_cart

 

begin projections

Ang

c=  1.583422280,   1.150423630, 0.710000000 :s

c=  1.583422280,  -1.150423630, 0.710000000 :s

c=-0.6048134900,   1.861424530, 0.710000000 :s

c=-0.6048134900,  -1.861424530, 0.710000000 :s

c= -1.957217580,  0.0000000000, 0.710000000 :s

c=  1.094117885,   1.505924080,  1.77500000 :s

c=  1.770319930,  0.5752118150,  1.77500000 :s

c=  1.094117885,  -1.505924080,  1.77500000 :s

c=  1.770319930, -0.5752118150,  1.77500000 :s

c= 0.0000000000,   1.861424530,  1.77500000 :s

c= -1.094117885,   1.505924080,  1.77500000 :s

c= 0.0000000000,  -1.861424530,  1.77500000 :s

c= -1.094117885,  -1.505924080,  1.77500000 :s

c= -1.770319930,  0.5752118150,  1.77500000 :s

c= -1.770319930, -0.5752118150,  1.77500000 :s

c= 0.6048134900,   1.861424530,  2.84000000 :s

c= 0.6048134900,  -1.861424530,  2.84000000 :s

c=  1.957217580,  0.0000000000,  2.84000000 :s

c= -1.583422280,   1.150423630,  2.84000000 :s

c= -1.583422280,  -1.150423630,  2.84000000 :s

c=  1.094117885,   1.505924080,  3.90500000 :s

c= 0.0000000000,   1.861424530,  3.90500000 :s

c=  1.094117885,  -1.505924080,  3.90500000 :s

c= 0.0000000000,  -1.861424530,  3.90500000 :s

c=  1.770319930,  0.5752118150,  3.90500000 :s

c=  1.770319930, -0.5752118150,  3.90500000 :s

c= -1.094117885,   1.505924080,  3.90500000 :s

c= -1.770319930,  0.5752118150,  3.90500000 :s

c= -1.094117885,  -1.505924080,  3.90500000 :s

c= -1.770319930, -0.5752118150,  3.90500000 :s

c=  1.583422280,   1.150423630,  0.000000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  0.000000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  0.000000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  0.000000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  0.000000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  1.420000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  1.420000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  1.420000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  1.420000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  1.420000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  2.130000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  2.130000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  2.130000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  2.130000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  2.130000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  3.550000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  3.550000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  3.550000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  3.550000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  3.550000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  4.97000000 :s

c=  1.583422280,  -1.150423630,  4.97000000 :s

c=-0.6048134900,   1.861424530,  4.97000000 :s

c=-0.6048134900,  -1.861424530,  4.97000000 :s

c= -1.957217580,  0.0000000000,  4.97000000 :s

c=  1.094117885,   1.505924080,  6.03500000 :s

c=  1.770319930,  0.5752118150,  6.03500000 :s

c=  1.094117885,  -1.505924080,  6.03500000 :s

c=  1.770319930, -0.5752118150,  6.03500000 :s

c= 0.0000000000,   1.861424530,  6.03500000 :s

c= -1.094117885,   1.505924080,  6.03500000 :s

c= 0.0000000000,  -1.861424530,  6.03500000 :s

c= -1.094117885,  -1.505924080,  6.03500000 :s

c= -1.770319930,  0.5752118150,  6.03500000 :s

c= -1.770319930, -0.5752118150,  6.03500000 :s

c= 0.6048134900,   1.861424530,  7.10000000 :s

c= 0.6048134900,  -1.861424530,  7.10000000 :s

c=  1.957217580,  0.0000000000,  7.10000000 :s

c= -1.583422280,   1.150423630,  7.10000000 :s

c= -1.583422280,  -1.150423630,  7.10000000 :s

c=  1.094117885,   1.505924080,  8.16500000 :s

c= 0.0000000000,   1.861424530,  8.16500000 :s

c=  1.094117885,  -1.505924080,  8.16500000 :s

c= 0.0000000000,  -1.861424530,  8.16500000 :s

c=  1.770319930,  0.5752118150,  8.16500000 :s

c=  1.770319930, -0.5752118150,  8.16500000 :s

c= -1.094117885,   1.505924080,  8.16500000 :s

c= -1.770319930,  0.5752118150,  8.16500000 :s

c= -1.094117885,  -1.505924080,  8.16500000 :s

c= -1.770319930, -0.5752118150,  8.16500000 :s

c=  1.583422280,   1.150423630,  4.260000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  4.260000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  4.260000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  4.260000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  4.260000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  5.680000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  5.680000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  5.680000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  5.680000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  5.680000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  6.390000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  6.390000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  6.390000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  6.390000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  6.390000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  7.810000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  7.810000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  7.810000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  7.810000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  7.810000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  9.23000000 :s

c=  1.583422280,  -1.150423630,  9.23000000 :s

c=-0.6048134900,   1.861424530,  9.23000000 :s

c=-0.6048134900,  -1.861424530,  9.23000000 :s

c= -1.957217580,  0.0000000000,  9.23000000 :s

c=  1.094117885,   1.505924080,  10.2950000 :s

c=  1.770319930,  0.5752118150,  10.2950000 :s

c=  1.094117885,  -1.505924080,  10.2950000 :s

c=  1.770319930, -0.5752118150,  10.2950000 :s

c= 0.0000000000,   1.861424530,  10.2950000 :s

c= -1.094117885,   1.505924080,  10.2950000 :s

c= 0.0000000000,  -1.861424530,  10.2950000 :s

c= -1.094117885,  -1.505924080,  10.2950000 :s

c= -1.770319930,  0.5752118150,  10.2950000 :s

c= -1.770319930, -0.5752118150,  10.2950000 :s

c= 0.6048134900,   1.861424530,  11.3600000 :s

c= 0.6048134900,  -1.861424530,  11.3600000 :s

c=  1.957217580,  0.0000000000,  11.3600000 :s

c= -1.583422280,   1.150423630,  11.3600000 :s

c= -1.583422280,  -1.150423630,  11.3600000 :s

c=  1.094117885,   1.505924080,  12.4250000 :s

c= 0.0000000000,   1.861424530,  12.4250000 :s

c=  1.094117885,  -1.505924080,  12.4250000 :s

c= 0.0000000000,  -1.861424530,  12.4250000 :s

c=  1.770319930,  0.5752118150,  12.4250000 :s

c=  1.770319930, -0.5752118150,  12.4250000 :s

c= -1.094117885,   1.505924080,  12.4250000 :s

c= -1.770319930,  0.5752118150,  12.4250000 :s

c= -1.094117885,  -1.505924080,  12.4250000 :s

c= -1.770319930, -0.5752118150,  12.4250000 :s

c=  1.583422280,   1.150423630,  8.520000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  8.520000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  8.520000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  8.520000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  8.520000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  9.940000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  9.940000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  9.940000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  9.940000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  9.940000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  10.65000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  10.65000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  10.65000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  10.65000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  10.65000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  12.07000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  12.07000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  12.07000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  12.07000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  12.07000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  13.4900000 :s

c=  1.583422280,  -1.150423630,  13.4900000 :s

c=-0.6048134900,   1.861424530,  13.4900000 :s

c=-0.6048134900,  -1.861424530,  13.4900000 :s

c= -1.957217580,  0.0000000000,  13.4900000 :s

c=  1.094117885,   1.505924080,  14.5550000 :s

c=  1.770319930,  0.5752118150,  14.5550000 :s

c=  1.094117885,  -1.505924080,  14.5550000 :s

c=  1.770319930, -0.5752118150,  14.5550000 :s

c= 0.0000000000,   1.861424530,  14.5550000 :s

c= -1.094117885,   1.505924080,  14.5550000 :s

c= 0.0000000000,  -1.861424530,  14.5550000 :s

c= -1.094117885,  -1.505924080,  14.5550000 :s

c= -1.770319930,  0.5752118150,  14.5550000 :s

c= -1.770319930, -0.5752118150,  14.5550000 :s

c= 0.6048134900,   1.861424530,  15.6200000 :s

c= 0.6048134900,  -1.861424530,  15.6200000 :s

c=  1.957217580,  0.0000000000,  15.6200000 :s

c= -1.583422280,   1.150423630,  15.6200000 :s

c= -1.583422280,  -1.150423630,  15.6200000 :s

c=  1.094117885,   1.505924080,  16.6850000 :s

c= 0.0000000000,   1.861424530,  16.6850000 :s

c=  1.094117885,  -1.505924080,  16.6850000 :s

c= 0.0000000000,  -1.861424530,  16.6850000 :s

c=  1.770319930,  0.5752118150,  16.6850000 :s

c=  1.770319930, -0.5752118150,  16.6850000 :s

c= -1.094117885,   1.505924080,  16.6850000 :s

c= -1.770319930,  0.5752118150,  16.6850000 :s

c= -1.094117885,  -1.505924080,  16.6850000 :s

c= -1.770319930, -0.5752118150,  16.6850000 :s

c=  1.583422280,   1.150423630,  12.78000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  12.78000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  12.78000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  12.78000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  12.78000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  14.20000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  14.20000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  14.20000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  14.20000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  14.20000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  14.91000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  14.91000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  14.91000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  14.91000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  14.91000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  16.33000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  16.33000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  16.33000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  16.33000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  16.33000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  17.7500000 :s

c=  1.583422280,  -1.150423630,  17.7500000 :s

c=-0.6048134900,   1.861424530,  17.7500000 :s

c=-0.6048134900,  -1.861424530,  17.7500000 :s

c= -1.957217580,  0.0000000000,  17.7500000 :s

c=  1.094117885,   1.505924080,  18.8150000 :s

c=  1.770319930,  0.5752118150,  18.8150000 :s

c=  1.094117885,  -1.505924080,  18.8150000 :s

c=  1.770319930, -0.5752118150,  18.8150000 :s

c= 0.0000000000,   1.861424530,  18.8150000 :s

c= -1.094117885,   1.505924080,  18.8150000 :s

c= 0.0000000000,  -1.861424530,  18.8150000 :s

c= -1.094117885,  -1.505924080,  18.8150000 :s

c= -1.770319930,  0.5752118150,  18.8150000 :s

c= -1.770319930, -0.5752118150,  18.8150000 :s

c=  1.930682580,  0.5753150000,  23.0671000 :s

c=  1.986467580, -0.6314600000,  23.1031350 :s

c=  1.901427580,   1.211320000,  24.1043700 :s

c=  2.012817580,  -1.201865000,  24.1762750 :s

c=  1.927777580,  0.6409150000,  25.1772250 :s

c=  1.983382580, -0.5654950000,  25.2130950 :s

c=  1.094117885,   1.505924080,  29.4659300 :s

c= 0.0000000000,   1.861424530,  29.4659300 :s

c=  1.094117885,  -1.505924080,  29.4659300 :s

c= 0.0000000000,  -1.861424530,  29.4659300 :s

c=  1.770319930,  0.5752118150,  29.4659300 :s

c=  1.770319930, -0.5752118150,  29.4659300 :s

c= -1.094117885,   1.505924080,  29.4659300 :s

c= -1.770319930,  0.5752118150,  29.4659300 :s

c= -1.094117885,  -1.505924080,  29.4659300 :s

c= -1.770319930, -0.5752118150,  29.4659300 :s

c= 1.9572200000,   0.000000000,  20.0593650 :s

c= 1.9581250000,   -0.01926000,  21.8378850 :s

c= 1.9561300000,   0.024170000,  26.4425350 :s

c= 1.9572200000,   0.000000000,  28.2215650 :s

c=  1.583422280,   1.150423630,  17.04000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  17.04000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  17.04000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  17.04000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  17.04000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  18.46000000 :pz :z= 1.583422280,
1.150423630,  0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  18.46000000 :pz :z= 1.583422280,
-1.150423630,  0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  18.46000000 :pz :z= -0.60481349,
1.861424530,  0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  18.46000000 :pz :z= -0.60481349,
-1.86142453,  0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  18.46000000 :pz :z= -1.95721758,
0.000000000,  0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  19.17000000 :pz :z= 0.604813490,
1.861424530,  0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  19.17000000 :pz :z= 0.604813490,
-1.861424530,  0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  19.17000000 :pz :z= 1.957217580,
0.000000000,  0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  19.17000000 :pz :z= -1.58342228,
1.150423630,  0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  19.17000000 :pz :z= -1.58342228,
-1.15042363,  0.0000000 :x=0,0,1

c=  1.959027580,  -0.038520000,  22.72704000 :pz :z= 1,0,0 :x=0,0,1

c=  1.902337580,   1.189150000,  23.40716000 :pz :z= 1,0,0 :x=0,0,1

c=  2.013907580,  -1.224400000,  23.47923000 :pz :z= 1,0,0 :x=0,0,1

c=  1.900517580,   1.233490000,  24.80158000 :pz :z= 1,0,0 :x=0,0,1

c=  2.011727580,  -1.179330000,  24.87332000 :pz :z= 1,0,0 :x=0,0,1

c=  1.955037580,   0.048340000,  25.55287000 :pz :z= 1,0,0 :x=0,0,1

c=  0.604813490,   1.861424530,  29.11093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  29.11093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  29.11093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  29.11093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  29.11093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  30.5309300 :s

c=  1.583422280,  -1.150423630,  30.5309300 :s

c=-0.6048134900,   1.861424530,  30.5309300 :s

c=-0.6048134900,  -1.861424530,  30.5309300 :s

c= -1.957217580,  0.0000000000,  30.5309300 :s

c=  1.094117885,   1.505924080,  31.5959300 :s

c=  1.770319930,  0.5752118150,  31.5959300 :s

c=  1.094117885,  -1.505924080,  31.5959300 :s

c=  1.770319930, -0.5752118150,  31.5959300 :s

c= 0.0000000000,   1.861424530,  31.5959300 :s

c= -1.094117885,   1.505924080,  31.5959300 :s

c= 0.0000000000,  -1.861424530,  31.5959300 :s

c= -1.094117885,  -1.505924080,  31.5959300 :s

c= -1.770319930,  0.5752118150,  31.5959300 :s

c= -1.770319930, -0.5752118150,  31.5959300 :s

c= 0.6048134900,   1.861424530,  32.6609300 :s

c= 0.6048134900,  -1.861424530,  32.6609300 :s

c=  1.957217580,  0.0000000000,  32.6609300 :s

c= -1.583422280,   1.150423630,  32.6609300 :s

c= -1.583422280,  -1.150423630,  32.6609300 :s

c=  1.094117885,   1.505924080,  33.7259300 :s

c= 0.0000000000,   1.861424530,  33.7259300 :s

c=  1.094117885,  -1.505924080,  33.7259300 :s

c= 0.0000000000,  -1.861424530,  33.7259300 :s

c=  1.770319930,  0.5752118150,  33.7259300 :s

c=  1.770319930, -0.5752118150,  33.7259300 :s

c= -1.094117885,   1.505924080,  33.7259300 :s

c= -1.770319930,  0.5752118150,  33.7259300 :s

c= -1.094117885,  -1.505924080,  33.7259300 :s

c= -1.770319930, -0.5752118150,  33.7259300 :s

c=  1.583422280,   1.150423630,  29.82093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  29.82093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  29.82093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  29.82093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  29.82093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  31.24093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  31.24093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  31.24093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  31.24093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  31.24093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  31.95093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  31.95093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  31.95093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  31.95093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  31.95093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  33.37093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  33.37093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  33.37093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  33.37093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  33.37093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  34.7909300 :s

c=  1.583422280,  -1.150423630,  34.7909300 :s

c=-0.6048134900,   1.861424530,  34.7909300 :s

c=-0.6048134900,  -1.861424530,  34.7909300 :s

c= -1.957217580,  0.0000000000,  34.7909300 :s

c=  1.094117885,   1.505924080,  35.8559300 :s

c=  1.770319930,  0.5752118150,  35.8559300 :s

c=  1.094117885,  -1.505924080,  35.8559300 :s

c=  1.770319930, -0.5752118150,  35.8559300 :s

c= 0.0000000000,   1.861424530,  35.8559300 :s

c= -1.094117885,   1.505924080,  35.8559300 :s

c= 0.0000000000,  -1.861424530,  35.8559300 :s

c= -1.094117885,  -1.505924080,  35.8559300 :s

c= -1.770319930,  0.5752118150,  35.8559300 :s

c= -1.770319930, -0.5752118150,  35.8559300 :s

c= 0.6048134900,   1.861424530,  36.9209300 :s

c= 0.6048134900,  -1.861424530,  36.9209300 :s

c=  1.957217580,  0.0000000000,  36.9209300 :s

c= -1.583422280,   1.150423630,  36.9209300 :s

c= -1.583422280,  -1.150423630,  36.9209300 :s

c=  1.094117885,   1.505924080,  37.9859300 :s

c= 0.0000000000,   1.861424530,  37.9859300 :s

c=  1.094117885,  -1.505924080,  37.9859300 :s

c= 0.0000000000,  -1.861424530,  37.9859300 :s

c=  1.770319930,  0.5752118150,  37.9859300 :s

c=  1.770319930, -0.5752118150,  37.9859300 :s

c= -1.094117885,   1.505924080,  37.9859300 :s

c= -1.770319930,  0.5752118150,  37.9859300 :s

c= -1.094117885,  -1.505924080,  37.9859300 :s

c= -1.770319930, -0.5752118150,  37.9859300 :s

c=  1.583422280,   1.150423630,  34.08093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  34.08093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  34.08093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  34.08093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  34.08093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  35.50093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  35.50093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  35.50093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  35.50093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  35.50093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  36.21093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  36.21093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  36.21093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  36.21093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  36.21093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  37.63093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  37.63093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  37.63093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  37.63093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  37.63093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  39.0509300 :s

c=  1.583422280,  -1.150423630,  39.0509300 :s

c=-0.6048134900,   1.861424530,  39.0509300 :s

c=-0.6048134900,  -1.861424530,  39.0509300 :s

c= -1.957217580,  0.0000000000,  39.0509300 :s

c=  1.094117885,   1.505924080,  40.1159300 :s

c=  1.770319930,  0.5752118150,  40.1159300 :s

c=  1.094117885,  -1.505924080,  40.1159300 :s

c=  1.770319930, -0.5752118150,  40.1159300 :s

c= 0.0000000000,   1.861424530,  40.1159300 :s

c= -1.094117885,   1.505924080,  40.1159300 :s

c= 0.0000000000,  -1.861424530,  40.1159300 :s

c= -1.094117885,  -1.505924080,  40.1159300 :s

c= -1.770319930,  0.5752118150,  40.1159300 :s

c= -1.770319930, -0.5752118150,  40.1159300 :s

c= 0.6048134900,   1.861424530,  41.1809300 :s

c= 0.6048134900,  -1.861424530,  41.1809300 :s

c=  1.957217580,  0.0000000000,  41.1809300 :s

c= -1.583422280,   1.150423630,  41.1809300 :s

c= -1.583422280,  -1.150423630,  41.1809300 :s

c=  1.094117885,   1.505924080,  42.2459300 :s

c= 0.0000000000,   1.861424530,  42.2459300 :s

c=  1.094117885,  -1.505924080,  42.2459300 :s

c= 0.0000000000,  -1.861424530,  42.2459300 :s

c=  1.770319930,  0.5752118150,  42.2459300 :s

c=  1.770319930, -0.5752118150,  42.2459300 :s

c= -1.094117885,   1.505924080,  42.2459300 :s

c= -1.770319930,  0.5752118150,  42.2459300 :s

c= -1.094117885,  -1.505924080,  42.2459300 :s

c= -1.770319930, -0.5752118150,  42.2459300 :s

c=  1.583422280,   1.150423630,  38.34093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  38.34093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  38.34093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  38.34093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  38.34093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  39.76093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  39.76093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  39.76093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  39.76093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  39.76093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  40.47093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  40.47093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  40.47093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  40.47093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  40.47093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  41.89093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,  -1.861424530,  41.89093000 :pz :z=  0.604813490,
-1.861424530, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  41.89093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  41.89093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  41.89093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  43.3109300 :s

c=  1.583422280,  -1.150423630,  43.3109300 :s

c=-0.6048134900,   1.861424530,  43.3109300 :s

c=-0.6048134900,  -1.861424530,  43.3109300 :s

c= -1.957217580,  0.0000000000,  43.3109300 :s

c=  1.094117885,   1.505924080,  44.3759300 :s

c=  1.770319930,  0.5752118150,  44.3759300 :s

c=  1.094117885,  -1.505924080,  44.3759300 :s

c=  1.770319930, -0.5752118150,  44.3759300 :s

c= 0.0000000000,   1.861424530,  44.3759300 :s

c= -1.094117885,   1.505924080,  44.3759300 :s

c= 0.0000000000,  -1.861424530,  44.3759300 :s

c= -1.094117885,  -1.505924080,  44.3759300 :s

c= -1.770319930,  0.5752118150,  44.3759300 :s

c= -1.770319930, -0.5752118150,  44.3759300 :s

c= 0.6048134900,   1.861424530,  45.4409300 :s

c= 0.6048134900,  -1.861424530,  45.4409300 :s

c=  1.957217580,  0.0000000000,  45.4409300 :s

c= -1.583422280,   1.150423630,  45.4409300 :s

c= -1.583422280,  -1.150423630,  45.4409300 :s

c=  1.094117885,   1.505924080,  46.5059300 :s

c= 0.0000000000,   1.861424530,  46.5059300 :s

c=  1.094117885,  -1.505924080,  46.5059300 :s

c= 0.0000000000,  -1.861424530,  46.5059300 :s

c=  1.770319930,  0.5752118150,  46.5059300 :s

c=  1.770319930, -0.5752118150,  46.5059300 :s

c= -1.094117885,   1.505924080,  46.5059300 :s

c= -1.770319930,  0.5752118150,  46.5059300 :s

c= -1.094117885,  -1.505924080,  46.5059300 :s

c= -1.770319930, -0.5752118150,  46.5059300 :s

c=  1.583422280,   1.150423630,  42.60093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  42.60093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  42.60093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  42.60093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  42.60093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  1.583422280,   1.150423630,  44.02093000 :pz :z=  1.583422280,
1.150423630, 0.0000000 :x=0,0,1

c=  1.583422280,  -1.150423630,  44.02093000 :pz :z=  1.583422280,
-1.150423630, 0.0000000 :x=0,0,1

c=  -0.60481349,   1.861424530,  44.02093000 :pz :z=  -0.60481349,
1.861424530, 0.0000000 :x=0,0,1

c=  -0.60481349,   -1.86142453,  44.02093000 :pz :z=  -0.60481349,
-1.86142453, 0.0000000 :x=0,0,1

c=  -1.95721758,   0.000000000,  44.02093000 :pz :z=  -1.95721758,
0.000000000, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  44.73093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,   -1.86142453,  44.73093000 :pz :z=  0.604813490,
-1.86142453, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  44.73093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  44.73093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  44.73093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

c=  0.604813490,   1.861424530,  46.15093000 :pz :z=  0.604813490,
1.861424530, 0.0000000 :x=0,0,1

c=  0.604813490,   -1.86142453,  46.15093000 :pz :z=  0.604813490,
-1.86142453, 0.0000000 :x=0,0,1

c=  1.957217580,   0.000000000,  46.15093000 :pz :z=  1.957217580,
0.000000000, 0.0000000 :x=0,0,1

c=  -1.58342228,   1.150423630,  46.15093000 :pz :z=  -1.58342228,
1.150423630, 0.0000000 :x=0,0,1

c=  -1.58342228,   -1.15042363,  46.15093000 :pz :z=  -1.58342228,
-1.15042363, 0.0000000 :x=0,0,1

end projections

 

pw2wan:

&inputpp

   outdir         = './'

   prefix         = 'cpd'

   seedname       = 'cpd'

   write_mmn      = .true.

   write_amn      = .true.

   write_unkg     = .true.

/

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120710/be4d872d/attachment.html>


More information about the Wannier mailing list