[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
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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
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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
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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
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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
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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.
/
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