mirror of https://gitlab.com/QEF/q-e.git
1111 lines
43 KiB
Plaintext
1111 lines
43 KiB
Plaintext
|
|
Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:49: 1
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Parallel version (MPI), running on 1 processors
|
|
|
|
Reading data from directory:
|
|
/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/AuwireU.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = LDA ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 2701 1789 577 33063 17971 3265
|
|
|
|
|
|
negative rho (up, down): 1.702E-05 0.000E+00
|
|
|
|
===== INPUT FILE containing the left lead =====
|
|
|
|
GEOMETRY:
|
|
|
|
lattice parameter (alat) = 15.0000 a.u.
|
|
the volume = 1066.5000 (a.u.)^3
|
|
the cross section = 225.0000 (a.u.)^2
|
|
l of the unit cell = 0.3160 (alat)
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( 0.0000 1.0000 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 0.3160 )
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Au tau( 1)=( 0.0000 0.0000 0.3160 )
|
|
|
|
nr1s = 48
|
|
nr2s = 48
|
|
nr3s = 15
|
|
nr1sx = 48
|
|
nr2sx = 48
|
|
nr3sx = 15
|
|
nr1 = 60
|
|
nr2 = 60
|
|
nr3 = 20
|
|
nr1x = 60
|
|
nr2x = 60
|
|
nr3x = 20
|
|
|
|
_______________________________
|
|
Radii of nonlocal spheres:
|
|
|
|
type ibeta ang. mom. radius (alat units)
|
|
Au 1 1 0.2254
|
|
Au 2 2 0.2254
|
|
Au 3 2 0.2254
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Au 2 3.0000 0.0000 0.0000 0.0000
|
|
|
|
Reading data from directory:
|
|
/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/AuwireU_CO.save
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
Info: using nr1, nr2, nr3 values from input
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = LDA ( 1 1 0 0 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 2701 1789 481 198643 107943 14943
|
|
|
|
|
|
negative rho (up, down): 3.493E-03 0.000E+00
|
|
|
|
===== INPUT FILE containing the scat. region =====
|
|
|
|
GEOMETRY:
|
|
|
|
lattice parameter (alat) = 15.0000 a.u.
|
|
the volume = 6399.0000 (a.u.)^3
|
|
the cross section = 225.0000 (a.u.)^2
|
|
l of the unit cell = 1.8960 (alat)
|
|
number of atoms/cell = 8
|
|
number of atomic types = 3
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( 0.0000 1.0000 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 1.8960 )
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 C tau( 1)=( 0.2384 0.0000 0.9480 )
|
|
2 O tau( 2)=( 0.3813 0.0000 0.9480 )
|
|
3 Au tau( 3)=( 0.0000 0.0000 1.8960 )
|
|
4 Au tau( 4)=( 0.0000 0.0000 0.3160 )
|
|
5 Au tau( 5)=( 0.0000 0.0000 0.6320 )
|
|
6 Au tau( 6)=( 0.0000 0.0000 0.9480 )
|
|
7 Au tau( 7)=( 0.0000 0.0000 1.2640 )
|
|
8 Au tau( 8)=( 0.0000 0.0000 1.5800 )
|
|
|
|
nr1s = 48
|
|
nr2s = 48
|
|
nr3s = 96
|
|
nr1sx = 48
|
|
nr2sx = 48
|
|
nr3sx = 96
|
|
nr1 = 60
|
|
nr2 = 60
|
|
nr3 = 120
|
|
nr1x = 60
|
|
nr2x = 60
|
|
nr3x = 120
|
|
|
|
_______________________________
|
|
Radii of nonlocal spheres:
|
|
|
|
type ibeta ang. mom. radius (alat units)
|
|
Au 1 1 0.2254
|
|
Au 2 2 0.2254
|
|
Au 3 2 0.2254
|
|
C 1 0 0.1078
|
|
C 2 0 0.1078
|
|
C 3 1 0.1078
|
|
C 4 1 0.1078
|
|
O 1 0 0.1067
|
|
O 2 0 0.1067
|
|
O 3 1 0.1067
|
|
O 4 1 0.1067
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Au 2 3.0000 0.0000 0.0000 0.0000
|
|
----- General information -----
|
|
|
|
--- T calc. with identical leads (ikind=1) ---
|
|
|
|
nrx = 48
|
|
nry = 48
|
|
nz1 = 2
|
|
|
|
|
|
energy0 = 1.0E+00
|
|
denergy = 0.0E+00
|
|
nenergy = 16
|
|
ecut2d = 2.5E+01
|
|
ewind = 4.0E+00
|
|
epsproj = 1.0E-04
|
|
|
|
|
|
number of k_|| points= 1
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
|
|
----- Information about left/right lead -----
|
|
|
|
nocros = 13
|
|
noins = 0
|
|
norb = 26
|
|
norbf = 107
|
|
nrz = 15
|
|
|
|
iorb type ibeta ang. mom. m position (alat)
|
|
1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000)
|
|
2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000)
|
|
3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000)
|
|
4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000)
|
|
5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000)
|
|
6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000)
|
|
7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000)
|
|
8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000)
|
|
9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000)
|
|
10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000)
|
|
11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000)
|
|
12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000)
|
|
13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000)
|
|
14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160)
|
|
15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160)
|
|
16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160)
|
|
17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160)
|
|
18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160)
|
|
19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160)
|
|
20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160)
|
|
21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160)
|
|
22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160)
|
|
23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160)
|
|
24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160)
|
|
25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160)
|
|
26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160)
|
|
k slab z(k) z(k+1) crossing(iorb=1,norb)
|
|
1 0.0000 0.0211 0.0211 11111111111110000000000000
|
|
2 0.0211 0.0421 0.0211 11111111111110000000000000
|
|
3 0.0421 0.0632 0.0211 11111111111110000000000000
|
|
4 0.0632 0.0843 0.0211 11111111111110000000000000
|
|
5 0.0843 0.1053 0.0211 11111111111111111111111111
|
|
6 0.1053 0.1264 0.0211 11111111111111111111111111
|
|
7 0.1264 0.1475 0.0211 11111111111111111111111111
|
|
8 0.1475 0.1685 0.0211 11111111111111111111111111
|
|
9 0.1685 0.1896 0.0211 11111111111111111111111111
|
|
10 0.1896 0.2107 0.0211 11111111111111111111111111
|
|
11 0.2107 0.2317 0.0211 11111111111111111111111111
|
|
12 0.2317 0.2528 0.0211 00000000000001111111111111
|
|
13 0.2528 0.2739 0.0211 00000000000001111111111111
|
|
14 0.2739 0.2949 0.0211 00000000000001111111111111
|
|
15 0.2949 0.3160 0.0211 00000000000001111111111111
|
|
----- Information about scattering region -----
|
|
|
|
noins = 81
|
|
norb = 107
|
|
norbf = 107
|
|
nrz = 96
|
|
|
|
iorb type ibeta ang. mom. m position (alat)
|
|
1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000)
|
|
2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000)
|
|
3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000)
|
|
4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000)
|
|
5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000)
|
|
6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000)
|
|
7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000)
|
|
8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000)
|
|
9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000)
|
|
10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000)
|
|
11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000)
|
|
12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000)
|
|
13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000)
|
|
14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160)
|
|
15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160)
|
|
16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160)
|
|
17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160)
|
|
18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160)
|
|
19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160)
|
|
20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160)
|
|
21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160)
|
|
22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160)
|
|
23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160)
|
|
24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160)
|
|
25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160)
|
|
26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160)
|
|
27 1 1 1 1 taunew( 27)=( 0.0000 0.0000 0.6320)
|
|
28 1 1 1 2 taunew( 28)=( 0.0000 0.0000 0.6320)
|
|
29 1 1 1 3 taunew( 29)=( 0.0000 0.0000 0.6320)
|
|
30 1 2 2 1 taunew( 30)=( 0.0000 0.0000 0.6320)
|
|
31 1 2 2 2 taunew( 31)=( 0.0000 0.0000 0.6320)
|
|
32 1 2 2 3 taunew( 32)=( 0.0000 0.0000 0.6320)
|
|
33 1 2 2 4 taunew( 33)=( 0.0000 0.0000 0.6320)
|
|
34 1 2 2 5 taunew( 34)=( 0.0000 0.0000 0.6320)
|
|
35 1 3 2 1 taunew( 35)=( 0.0000 0.0000 0.6320)
|
|
36 1 3 2 2 taunew( 36)=( 0.0000 0.0000 0.6320)
|
|
37 1 3 2 3 taunew( 37)=( 0.0000 0.0000 0.6320)
|
|
38 1 3 2 4 taunew( 38)=( 0.0000 0.0000 0.6320)
|
|
39 1 3 2 5 taunew( 39)=( 0.0000 0.0000 0.6320)
|
|
40 2 1 0 1 taunew( 40)=( 0.2384 0.0000 0.9480)
|
|
41 2 2 0 1 taunew( 41)=( 0.2384 0.0000 0.9480)
|
|
42 2 3 1 1 taunew( 42)=( 0.2384 0.0000 0.9480)
|
|
43 2 3 1 2 taunew( 43)=( 0.2384 0.0000 0.9480)
|
|
44 2 3 1 3 taunew( 44)=( 0.2384 0.0000 0.9480)
|
|
45 2 4 1 1 taunew( 45)=( 0.2384 0.0000 0.9480)
|
|
46 2 4 1 2 taunew( 46)=( 0.2384 0.0000 0.9480)
|
|
47 2 4 1 3 taunew( 47)=( 0.2384 0.0000 0.9480)
|
|
48 3 1 0 1 taunew( 48)=( 0.3813 0.0000 0.9480)
|
|
49 3 2 0 1 taunew( 49)=( 0.3813 0.0000 0.9480)
|
|
50 3 3 1 1 taunew( 50)=( 0.3813 0.0000 0.9480)
|
|
51 3 3 1 2 taunew( 51)=( 0.3813 0.0000 0.9480)
|
|
52 3 3 1 3 taunew( 52)=( 0.3813 0.0000 0.9480)
|
|
53 3 4 1 1 taunew( 53)=( 0.3813 0.0000 0.9480)
|
|
54 3 4 1 2 taunew( 54)=( 0.3813 0.0000 0.9480)
|
|
55 3 4 1 3 taunew( 55)=( 0.3813 0.0000 0.9480)
|
|
56 1 1 1 1 taunew( 56)=( 0.0000 0.0000 0.9480)
|
|
57 1 1 1 2 taunew( 57)=( 0.0000 0.0000 0.9480)
|
|
58 1 1 1 3 taunew( 58)=( 0.0000 0.0000 0.9480)
|
|
59 1 2 2 1 taunew( 59)=( 0.0000 0.0000 0.9480)
|
|
60 1 2 2 2 taunew( 60)=( 0.0000 0.0000 0.9480)
|
|
61 1 2 2 3 taunew( 61)=( 0.0000 0.0000 0.9480)
|
|
62 1 2 2 4 taunew( 62)=( 0.0000 0.0000 0.9480)
|
|
63 1 2 2 5 taunew( 63)=( 0.0000 0.0000 0.9480)
|
|
64 1 3 2 1 taunew( 64)=( 0.0000 0.0000 0.9480)
|
|
65 1 3 2 2 taunew( 65)=( 0.0000 0.0000 0.9480)
|
|
66 1 3 2 3 taunew( 66)=( 0.0000 0.0000 0.9480)
|
|
67 1 3 2 4 taunew( 67)=( 0.0000 0.0000 0.9480)
|
|
68 1 3 2 5 taunew( 68)=( 0.0000 0.0000 0.9480)
|
|
69 1 1 1 1 taunew( 69)=( 0.0000 0.0000 1.2640)
|
|
70 1 1 1 2 taunew( 70)=( 0.0000 0.0000 1.2640)
|
|
71 1 1 1 3 taunew( 71)=( 0.0000 0.0000 1.2640)
|
|
72 1 2 2 1 taunew( 72)=( 0.0000 0.0000 1.2640)
|
|
73 1 2 2 2 taunew( 73)=( 0.0000 0.0000 1.2640)
|
|
74 1 2 2 3 taunew( 74)=( 0.0000 0.0000 1.2640)
|
|
75 1 2 2 4 taunew( 75)=( 0.0000 0.0000 1.2640)
|
|
76 1 2 2 5 taunew( 76)=( 0.0000 0.0000 1.2640)
|
|
77 1 3 2 1 taunew( 77)=( 0.0000 0.0000 1.2640)
|
|
78 1 3 2 2 taunew( 78)=( 0.0000 0.0000 1.2640)
|
|
79 1 3 2 3 taunew( 79)=( 0.0000 0.0000 1.2640)
|
|
80 1 3 2 4 taunew( 80)=( 0.0000 0.0000 1.2640)
|
|
81 1 3 2 5 taunew( 81)=( 0.0000 0.0000 1.2640)
|
|
82 1 1 1 1 taunew( 82)=( 0.0000 0.0000 1.5800)
|
|
83 1 1 1 2 taunew( 83)=( 0.0000 0.0000 1.5800)
|
|
84 1 1 1 3 taunew( 84)=( 0.0000 0.0000 1.5800)
|
|
85 1 2 2 1 taunew( 85)=( 0.0000 0.0000 1.5800)
|
|
86 1 2 2 2 taunew( 86)=( 0.0000 0.0000 1.5800)
|
|
87 1 2 2 3 taunew( 87)=( 0.0000 0.0000 1.5800)
|
|
88 1 2 2 4 taunew( 88)=( 0.0000 0.0000 1.5800)
|
|
89 1 2 2 5 taunew( 89)=( 0.0000 0.0000 1.5800)
|
|
90 1 3 2 1 taunew( 90)=( 0.0000 0.0000 1.5800)
|
|
91 1 3 2 2 taunew( 91)=( 0.0000 0.0000 1.5800)
|
|
92 1 3 2 3 taunew( 92)=( 0.0000 0.0000 1.5800)
|
|
93 1 3 2 4 taunew( 93)=( 0.0000 0.0000 1.5800)
|
|
94 1 3 2 5 taunew( 94)=( 0.0000 0.0000 1.5800)
|
|
95 1 1 1 1 taunew( 95)=( 0.0000 0.0000 1.8960)
|
|
96 1 1 1 2 taunew( 96)=( 0.0000 0.0000 1.8960)
|
|
97 1 1 1 3 taunew( 97)=( 0.0000 0.0000 1.8960)
|
|
98 1 2 2 1 taunew( 98)=( 0.0000 0.0000 1.8960)
|
|
99 1 2 2 2 taunew( 99)=( 0.0000 0.0000 1.8960)
|
|
100 1 2 2 3 taunew( 100)=( 0.0000 0.0000 1.8960)
|
|
101 1 2 2 4 taunew( 101)=( 0.0000 0.0000 1.8960)
|
|
102 1 2 2 5 taunew( 102)=( 0.0000 0.0000 1.8960)
|
|
103 1 3 2 1 taunew( 103)=( 0.0000 0.0000 1.8960)
|
|
104 1 3 2 2 taunew( 104)=( 0.0000 0.0000 1.8960)
|
|
105 1 3 2 3 taunew( 105)=( 0.0000 0.0000 1.8960)
|
|
106 1 3 2 4 taunew( 106)=( 0.0000 0.0000 1.8960)
|
|
107 1 3 2 5 taunew( 107)=( 0.0000 0.0000 1.8960)
|
|
ngper, shell number = 437 58
|
|
ngper, n2d = 437 163
|
|
--- E-Ef = 1.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 1 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3159740 0.0000000 1.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3159740 0.0000000 1.0000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.53292 0.46708
|
|
Total T_j, R_j = 0.53292 0.46708
|
|
|
|
E-Ef(ev), T(x2 spins) = 1.0000000 1.0658307
|
|
Eigenchannel decomposition:
|
|
# 1 1.00000 0.53292
|
|
1.00000
|
|
--- E-Ef = 0.7000000 k = 0.0000000 0.0000000
|
|
--- ie = 2 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2980285 0.0000000 0.7000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2980285 0.0000000 0.7000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.35221 0.64779
|
|
Total T_j, R_j = 0.35221 0.64779
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.7000000 0.7044211
|
|
Eigenchannel decomposition:
|
|
# 1 0.70000 0.35221
|
|
1.00000
|
|
--- E-Ef = 0.5000000 k = 0.0000000 0.0000000
|
|
--- ie = 3 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2839994 0.0000000 0.5000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2839994 0.0000000 0.5000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.13259 0.86741
|
|
Total T_j, R_j = 0.13259 0.86741
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.5000000 0.2651774
|
|
Eigenchannel decomposition:
|
|
# 1 0.50000 0.13259
|
|
1.00000
|
|
--- E-Ef = 0.3000000 k = 0.0000000 0.0000000
|
|
--- ie = 4 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2676879 0.0000000 0.3000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2676879 0.0000000 0.3000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.00581 0.99419
|
|
Total T_j, R_j = 0.00581 0.99419
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.3000000 0.0116104
|
|
Eigenchannel decomposition:
|
|
# 1 0.30000 0.00581
|
|
1.00000
|
|
--- E-Ef = 0.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 5 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2584680 0.0000000 0.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2584680 0.0000000 0.2000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.11937 0.88063
|
|
Total T_j, R_j = 0.11937 0.88063
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.2000000 0.2387425
|
|
Eigenchannel decomposition:
|
|
# 1 0.20000 0.11937
|
|
1.00000
|
|
--- E-Ef = 0.1500000 k = 0.0000000 0.0000000
|
|
--- ie = 6 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2535512 0.0000000 0.1500000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2535512 0.0000000 0.1500000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.21972 0.78028
|
|
Total T_j, R_j = 0.21972 0.78028
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.1500000 0.4394417
|
|
Eigenchannel decomposition:
|
|
# 1 0.15000 0.21972
|
|
1.00000
|
|
--- E-Ef = 0.1000000 k = 0.0000000 0.0000000
|
|
--- ie = 7 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2484129 0.0000000 0.1000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2484129 -0.0000000 0.1000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.33179 0.66821
|
|
Total T_j, R_j = 0.33179 0.66821
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.1000000 0.6635788
|
|
Eigenchannel decomposition:
|
|
# 1 0.10000 0.33179
|
|
1.00000
|
|
--- E-Ef = 0.0500000 k = 0.0000000 0.0000000
|
|
--- ie = 8 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2430399 0.0000000 0.0500000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2430399 -0.0000000 0.0500000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.44360 0.55640
|
|
Total T_j, R_j = 0.44360 0.55640
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.0500000 0.8872031
|
|
Eigenchannel decomposition:
|
|
# 1 0.05000 0.44360
|
|
1.00000
|
|
--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 9 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2374184 0.0000000 0.0000000
|
|
0.4617709 -0.0000000 0.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2374184 -0.0000000 0.0000000
|
|
-0.4617709 -0.0000000 0.0000000
|
|
|
|
to transmit
|
|
1 1 1.0008397
|
|
1 2 0.0025576
|
|
2 1 0.0025576
|
|
2 2 0.9991695
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.50156 0.41333
|
|
1 --> 2 0.01369 0.07225
|
|
Total T_j, R_j = 0.51525 0.48559
|
|
|
|
2 --> 1 0.01344 0.07083
|
|
2 --> 2 0.00022 0.91467
|
|
Total T_j, R_j = 0.01367 0.98550
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.0000000 1.0578328
|
|
Eigenchannel decomposition:
|
|
# 1 0.00000 0.00002
|
|
0.02580
|
|
0.97420
|
|
# 2 0.00000 0.52890
|
|
0.97420
|
|
0.02580
|
|
--- E-Ef = -0.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 10 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0621049 0.0000000 -0.2000000
|
|
-0.0621049 0.0000000 -0.2000000
|
|
0.2121278 -0.0000000 -0.2000000
|
|
0.4104435 -0.0000000 -0.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0621049 0.0000000 -0.2000000
|
|
0.0621049 0.0000000 -0.2000000
|
|
-0.2121278 -0.0000000 -0.2000000
|
|
-0.4104435 -0.0000000 -0.2000000
|
|
|
|
to transmit
|
|
2 2 1.0001917
|
|
2 3 0.0005381
|
|
2 4 0.0008860
|
|
3 2 0.0005381
|
|
3 3 1.0008640
|
|
3 4 0.0020591
|
|
4 2 0.0008860
|
|
4 3 0.0020591
|
|
4 4 0.9989530
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.00995 0.02327
|
|
1 --> 2 0.00002 0.96633
|
|
1 --> 3 0.00022 0.00017
|
|
1 --> 4 0.00002 0.00002
|
|
Total T_j, R_j = 0.01022 0.98979
|
|
|
|
2 --> 1 0.00002 0.87256
|
|
2 --> 2 0.02099 0.02307
|
|
2 --> 3 0.04217 0.03263
|
|
2 --> 4 0.00438 0.00437
|
|
Total T_j, R_j = 0.06757 0.93263
|
|
|
|
3 --> 1 0.00022 0.03240
|
|
3 --> 2 0.04212 0.00024
|
|
3 --> 3 0.53833 0.21365
|
|
3 --> 4 0.03440 0.13950
|
|
Total T_j, R_j = 0.61507 0.38579
|
|
|
|
4 --> 1 0.00002 0.00425
|
|
4 --> 2 0.00432 0.00003
|
|
4 --> 3 0.03403 0.13795
|
|
4 --> 4 0.00080 0.81755
|
|
Total T_j, R_j = 0.03917 0.95978
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.2000000 1.4640531
|
|
Eigenchannel decomposition:
|
|
# 1 -0.20000 0.00040
|
|
0.00007
|
|
0.01359
|
|
0.05475
|
|
0.93159
|
|
# 2 -0.20000 0.00991
|
|
0.99481
|
|
0.00519
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.20000 0.03142
|
|
0.00483
|
|
0.92554
|
|
0.05684
|
|
0.01279
|
|
# 4 -0.20000 0.69029
|
|
0.00029
|
|
0.05568
|
|
0.88841
|
|
0.05562
|
|
--- E-Ef = -0.3000000 k = 0.0000000 0.0000000
|
|
--- ie = 11 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0773964 0.0000000 -0.3000000
|
|
-0.0773964 0.0000000 -0.3000000
|
|
0.1975222 -0.0000000 -0.3000000
|
|
0.3944788 -0.0000000 -0.3000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0773964 0.0000000 -0.3000000
|
|
0.0773964 0.0000000 -0.3000000
|
|
-0.1975222 -0.0000000 -0.3000000
|
|
-0.3944788 -0.0000000 -0.3000000
|
|
|
|
to transmit
|
|
1 4 0.0001304
|
|
2 2 1.0001982
|
|
2 3 0.0005598
|
|
2 4 0.0009716
|
|
3 2 0.0005598
|
|
3 3 1.0005706
|
|
3 4 0.0015096
|
|
4 1 0.0001304
|
|
4 2 0.0009716
|
|
4 3 0.0015096
|
|
4 4 0.9992345
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.01779 0.07876
|
|
1 --> 2 0.00008 0.90190
|
|
1 --> 3 0.00073 0.00056
|
|
1 --> 4 0.00009 0.00009
|
|
Total T_j, R_j = 0.01869 0.98132
|
|
|
|
2 --> 1 0.00008 0.80885
|
|
2 --> 2 0.03139 0.07800
|
|
2 --> 3 0.04058 0.03085
|
|
2 --> 4 0.00522 0.00523
|
|
Total T_j, R_j = 0.07727 0.92293
|
|
|
|
3 --> 1 0.00073 0.03043
|
|
3 --> 2 0.04054 0.00080
|
|
3 --> 3 0.54027 0.19397
|
|
3 --> 4 0.03992 0.15391
|
|
Total T_j, R_j = 0.62146 0.37911
|
|
|
|
4 --> 1 0.00009 0.00507
|
|
4 --> 2 0.00516 0.00013
|
|
4 --> 3 0.03966 0.15282
|
|
4 --> 4 0.00066 0.79564
|
|
Total T_j, R_j = 0.04557 0.95366
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.3000000 1.5259775
|
|
Eigenchannel decomposition:
|
|
# 1 -0.30000 0.00091
|
|
0.00025
|
|
0.01377
|
|
0.06214
|
|
0.92385
|
|
# 2 -0.30000 0.01761
|
|
0.98230
|
|
0.01770
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.30000 0.04438
|
|
0.01652
|
|
0.91675
|
|
0.05365
|
|
0.01309
|
|
# 4 -0.30000 0.70008
|
|
0.00093
|
|
0.05179
|
|
0.88422
|
|
0.06306
|
|
--- E-Ef = -0.5000000 k = 0.0000000 0.0000000
|
|
--- ie = 12 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1028731 0.0000000 -0.5000000
|
|
-0.1028731 0.0000000 -0.5000000
|
|
0.1631117 -0.0000000 -0.5000000
|
|
0.3695779 -0.0000000 -0.5000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1028731 0.0000000 -0.5000000
|
|
0.1028731 0.0000000 -0.5000000
|
|
-0.1631117 -0.0000000 -0.5000000
|
|
-0.3695779 -0.0000000 -0.5000000
|
|
|
|
to transmit
|
|
1 3 0.0001539
|
|
1 4 0.0002620
|
|
2 2 1.0001657
|
|
2 3 0.0005492
|
|
2 4 0.0009349
|
|
3 1 0.0001539
|
|
3 2 0.0005492
|
|
3 3 0.9998556
|
|
3 4 0.0004710
|
|
4 1 0.0002620
|
|
4 2 0.0009349
|
|
4 3 0.0004710
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.04248 0.29657
|
|
1 --> 2 0.00029 0.65507
|
|
1 --> 3 0.00271 0.00207
|
|
1 --> 4 0.00040 0.00042
|
|
Total T_j, R_j = 0.04588 0.95413
|
|
|
|
2 --> 1 0.00029 0.57953
|
|
2 --> 2 0.05550 0.29350
|
|
2 --> 3 0.03447 0.02637
|
|
2 --> 4 0.00514 0.00536
|
|
Total T_j, R_j = 0.09540 0.90477
|
|
|
|
3 --> 1 0.00271 0.02526
|
|
3 --> 2 0.03444 0.00300
|
|
3 --> 3 0.50693 0.21882
|
|
3 --> 4 0.04317 0.16553
|
|
Total T_j, R_j = 0.58725 0.41261
|
|
|
|
4 --> 1 0.00040 0.00507
|
|
4 --> 2 0.00511 0.00060
|
|
4 --> 3 0.04326 0.16553
|
|
4 --> 4 0.00037 0.77963
|
|
Total T_j, R_j = 0.04914 0.95082
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.5000000 1.5553279
|
|
Eigenchannel decomposition:
|
|
# 1 -0.50000 0.00394
|
|
0.00107
|
|
0.01358
|
|
0.06444
|
|
0.92092
|
|
# 2 -0.50000 0.04166
|
|
0.92716
|
|
0.07284
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.50000 0.07365
|
|
0.06841
|
|
0.87079
|
|
0.04959
|
|
0.01122
|
|
# 4 -0.50000 0.65842
|
|
0.00336
|
|
0.04280
|
|
0.88597
|
|
0.06787
|
|
--- E-Ef = -0.7000000 k = 0.0000000 0.0000000
|
|
--- ie = 13 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1175885 -0.0000000 -0.7000000
|
|
-0.1250663 0.0000000 -0.7000000
|
|
-0.1250663 0.0000000 -0.7000000
|
|
0.3501879 -0.0000000 -0.7000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1175885 -0.0000000 -0.7000000
|
|
0.1250663 0.0000000 -0.7000000
|
|
0.1250663 0.0000000 -0.7000000
|
|
-0.3501879 -0.0000000 -0.7000000
|
|
|
|
to transmit
|
|
1 1 0.9998203
|
|
1 2 0.0001927
|
|
1 3 0.0004535
|
|
1 4 0.0004327
|
|
2 1 0.0001927
|
|
2 4 0.0002437
|
|
3 1 0.0004535
|
|
3 3 1.0001159
|
|
3 4 0.0005734
|
|
4 1 0.0004327
|
|
4 2 0.0002437
|
|
4 3 0.0005734
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.41561 0.28957
|
|
1 --> 2 0.00536 0.02370
|
|
1 --> 3 0.02967 0.00631
|
|
1 --> 4 0.06293 0.16666
|
|
Total T_j, R_j = 0.51357 0.48625
|
|
|
|
2 --> 1 0.00536 0.00462
|
|
2 --> 2 0.08433 0.52033
|
|
2 --> 3 0.00061 0.38318
|
|
2 --> 4 0.00077 0.00081
|
|
Total T_j, R_j = 0.09108 0.90894
|
|
|
|
3 --> 1 0.02970 0.02556
|
|
3 --> 2 0.00061 0.33080
|
|
3 --> 3 0.08906 0.51561
|
|
3 --> 4 0.00427 0.00450
|
|
Total T_j, R_j = 0.12364 0.87648
|
|
|
|
4 --> 1 0.06284 0.16693
|
|
4 --> 2 0.00077 0.00414
|
|
4 --> 3 0.00425 0.00110
|
|
4 --> 4 0.01695 0.74305
|
|
Total T_j, R_j = 0.08482 0.91523
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.7000000 1.6262089
|
|
Eigenchannel decomposition:
|
|
# 1 -0.70000 0.01325
|
|
0.10917
|
|
0.00247
|
|
0.01367
|
|
0.87469
|
|
# 2 -0.70000 0.08390
|
|
0.00000
|
|
0.84699
|
|
0.15301
|
|
0.00000
|
|
# 3 -0.70000 0.11177
|
|
0.05300
|
|
0.14413
|
|
0.79782
|
|
0.00505
|
|
# 4 -0.70000 0.60418
|
|
0.83783
|
|
0.00641
|
|
0.03550
|
|
0.12027
|
|
--- E-Ef = -0.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 14 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0858790 -0.0000000 -0.8000000
|
|
-0.1354963 0.0000000 -0.8000000
|
|
-0.1354963 0.0000000 -0.8000000
|
|
0.3418256 -0.0000000 -0.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0858790 -0.0000000 -0.8000000
|
|
0.1354963 0.0000000 -0.8000000
|
|
0.1354963 0.0000000 -0.8000000
|
|
-0.3418256 -0.0000000 -0.8000000
|
|
|
|
to transmit
|
|
1 1 1.0004300
|
|
1 2 0.0001936
|
|
1 3 0.0003925
|
|
1 4 0.0003885
|
|
2 1 0.0001936
|
|
2 4 0.0001182
|
|
3 1 0.0003925
|
|
3 3 1.0001110
|
|
3 4 0.0002395
|
|
4 1 0.0003885
|
|
4 2 0.0001182
|
|
4 3 0.0002395
|
|
4 4 0.9994354
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.33400 0.32648
|
|
1 --> 2 0.00697 0.02482
|
|
1 --> 3 0.02862 0.00867
|
|
1 --> 4 0.09862 0.17224
|
|
Total T_j, R_j = 0.46822 0.53221
|
|
|
|
2 --> 1 0.00697 0.00658
|
|
2 --> 2 0.11298 0.59509
|
|
2 --> 3 0.00098 0.27474
|
|
2 --> 4 0.00139 0.00129
|
|
Total T_j, R_j = 0.12233 0.87770
|
|
|
|
3 --> 1 0.02865 0.02704
|
|
3 --> 2 0.00098 0.23218
|
|
3 --> 3 0.11010 0.59016
|
|
3 --> 4 0.00571 0.00530
|
|
Total T_j, R_j = 0.14544 0.85467
|
|
|
|
4 --> 1 0.09794 0.17191
|
|
4 --> 2 0.00138 0.00484
|
|
4 --> 3 0.00566 0.00169
|
|
4 --> 4 0.05942 0.65659
|
|
Total T_j, R_j = 0.16441 0.83503
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.8000000 1.8007761
|
|
Eigenchannel decomposition:
|
|
# 1 -0.80000 0.01859
|
|
0.22030
|
|
0.00358
|
|
0.01471
|
|
0.76141
|
|
# 2 -0.80000 0.11489
|
|
0.00000
|
|
0.80423
|
|
0.19577
|
|
0.00000
|
|
# 3 -0.80000 0.13381
|
|
0.05909
|
|
0.18389
|
|
0.75542
|
|
0.00159
|
|
# 4 -0.80000 0.63309
|
|
0.72061
|
|
0.00830
|
|
0.03409
|
|
0.23700
|
|
--- E-Ef = -0.9000000 k = 0.0000000 0.0000000
|
|
--- ie = 15 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0302370 -0.0000000 -0.9000000
|
|
-0.1456399 0.0000000 -0.9000000
|
|
-0.1456399 0.0000000 -0.9000000
|
|
0.3341186 -0.0000000 -0.9000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0302370 -0.0000000 -0.9000000
|
|
0.1456399 0.0000000 -0.9000000
|
|
0.1456399 0.0000000 -0.9000000
|
|
-0.3341186 -0.0000000 -0.9000000
|
|
|
|
to transmit
|
|
1 1 1.0013854
|
|
1 2 0.0003306
|
|
1 3 0.0005974
|
|
1 4 0.0006201
|
|
2 1 0.0003306
|
|
2 3 0.0001416
|
|
2 4 0.0001909
|
|
3 1 0.0005974
|
|
3 2 0.0001416
|
|
3 3 1.0002559
|
|
3 4 0.0003449
|
|
4 1 0.0006201
|
|
4 2 0.0001909
|
|
4 3 0.0003449
|
|
4 4 0.9982898
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.12328 0.50855
|
|
1 --> 2 0.00776 0.02363
|
|
1 --> 3 0.02534 0.01009
|
|
1 --> 4 0.13768 0.16505
|
|
Total T_j, R_j = 0.29406 0.70732
|
|
|
|
2 --> 1 0.00777 0.00792
|
|
2 --> 2 0.14307 0.63318
|
|
2 --> 3 0.00211 0.19496
|
|
2 --> 4 0.00600 0.00507
|
|
Total T_j, R_j = 0.15894 0.84114
|
|
|
|
3 --> 1 0.02536 0.02586
|
|
3 --> 2 0.00211 0.15941
|
|
3 --> 3 0.12315 0.62824
|
|
3 --> 4 0.01958 0.01655
|
|
Total T_j, R_j = 0.17020 0.83006
|
|
|
|
4 --> 1 0.13618 0.16370
|
|
4 --> 2 0.00592 0.01498
|
|
4 --> 3 0.01932 0.00640
|
|
4 --> 4 0.24750 0.40428
|
|
Total T_j, R_j = 0.40892 0.58937
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.9000000 2.0642429
|
|
Eigenchannel decomposition:
|
|
# 1 -0.90000 0.01119
|
|
0.54320
|
|
0.00529
|
|
0.01726
|
|
0.43425
|
|
# 2 -0.90000 0.14517
|
|
0.07236
|
|
0.21576
|
|
0.70445
|
|
0.00744
|
|
# 3 -0.90000 0.15397
|
|
0.00000
|
|
0.76553
|
|
0.23447
|
|
0.00000
|
|
# 4 -0.90000 0.72179
|
|
0.38444
|
|
0.01342
|
|
0.04383
|
|
0.55831
|
|
--- E-Ef = -1.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 16 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1555764 0.0000000 -1.0000000
|
|
-0.1555764 0.0000000 -1.0000000
|
|
0.3269425 -0.0000000 -1.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1555764 0.0000000 -1.0000000
|
|
0.1555764 0.0000000 -1.0000000
|
|
-0.3269425 -0.0000000 -1.0000000
|
|
|
|
to transmit
|
|
1 1 1.0001573
|
|
1 2 0.0002590
|
|
1 3 0.0006913
|
|
2 1 0.0002590
|
|
2 2 1.0004265
|
|
2 3 0.0011384
|
|
3 1 0.0006913
|
|
3 2 0.0011384
|
|
3 3 0.9994197
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.20974 0.61206
|
|
1 --> 2 0.00546 0.14716
|
|
1 --> 3 0.01181 0.01392
|
|
Total T_j, R_j = 0.22702 0.77314
|
|
|
|
2 --> 1 0.00546 0.08945
|
|
2 --> 2 0.23293 0.60279
|
|
2 --> 3 0.03204 0.03775
|
|
Total T_j, R_j = 0.27044 0.72998
|
|
|
|
3 --> 1 0.01168 0.03401
|
|
3 --> 2 0.03167 0.01700
|
|
3 --> 3 0.01654 0.88852
|
|
Total T_j, R_j = 0.05989 0.93953
|
|
|
|
E-Ef(ev), T(x2 spins) = -1.0000000 1.1147040
|
|
Eigenchannel decomposition:
|
|
# 1 -1.00000 0.00182
|
|
0.04443
|
|
0.12051
|
|
0.83506
|
|
# 2 -1.00000 0.20166
|
|
0.73062
|
|
0.26938
|
|
0.00000
|
|
# 3 -1.00000 0.35387
|
|
0.22495
|
|
0.61011
|
|
0.16494
|
|
T_tot 1.00000 0.10658E+01
|
|
T_tot 0.70000 0.70442E+00
|
|
T_tot 0.50000 0.26518E+00
|
|
T_tot 0.30000 0.11610E-01
|
|
T_tot 0.20000 0.23874E+00
|
|
T_tot 0.15000 0.43944E+00
|
|
T_tot 0.10000 0.66358E+00
|
|
T_tot 0.05000 0.88720E+00
|
|
T_tot 0.00000 0.10578E+01
|
|
T_tot -0.20000 0.14641E+01
|
|
T_tot -0.30000 0.15260E+01
|
|
T_tot -0.50000 0.15553E+01
|
|
T_tot -0.70000 0.16262E+01
|
|
T_tot -0.80000 0.18008E+01
|
|
T_tot -0.90000 0.20642E+01
|
|
T_tot -1.00000 0.11147E+01
|
|
|
|
PWCOND : 1m58.60s CPU 2m 0.22s WALL
|
|
|
|
init : 3.26s CPU 4.86s WALL ( 1 calls)
|
|
poten : 0.02s CPU 0.03s WALL ( 2 calls)
|
|
local : 8.84s CPU 8.85s WALL ( 1 calls)
|
|
|
|
scatter_forw : 98.49s CPU 98.47s WALL ( 32 calls)
|
|
|
|
compbs : 7.14s CPU 7.14s WALL ( 16 calls)
|
|
compbs_2 : 5.51s CPU 5.51s WALL ( 16 calls)
|
|
|