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|
Program POST-PROC v.4.1CVS starts ...
Today is 26Feb2009 at 17: 7:30
file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
Check: negative/imaginary core charge= -0.000002 0.000000
===== INPUT FILE containing the left lead =====
GEOMETRY:
lattice parameter (a_0) = 4.5700 a.u.
the volume = 134.9578 (a.u.)^3
the cross section = 20.8849 (a.u.)^2
l of the unit cell = 1.4140 (a_0)
number of atoms/cell = 2
number of atomic types = 1
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( 0.0000 1.0000 0.0000 )
a(3) = ( 0.0000 0.0000 1.4140 )
Cartesian axes
site n. atom positions (a_0 units)
1 Ni tau( 1)=( 0.0000 0.0000 1.4140 )
2 Ni tau( 2)=( 0.5000 0.5000 0.7070 )
nr1s = 15
nr2s = 15
nr3s = 24
nrx1s = 15
nrx2s = 15
nrx3s = 24
nr1 = 24
nr2 = 24
nr3 = 36
nrx1 = 24
nrx2 = 24
nrx3 = 36
_______________________________
Radii of nonlocal spheres:
type ibeta ang. mom. radius (a_0 units)
Ni 1 0 0.6067
Ni 2 0 0.6067
Ni 3 1 0.6067
Ni 4 1 0.6067
Ni 5 2 0.6067
Ni 6 2 0.6067
----- General information -----
----- Complex band structure calculation -----
LSDA calculations, spin index = 2
nrx = 15
nry = 15
nz1 = 3
energy0 = 1.0E+00
denergy = -2.0E-01
nenergy = 30
ecut2d = 2.5E+01
ewind = 3.0E+00
epsproj = 1.0E-04
number of k_|| points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
----- Information about left lead -----
nocros = 18
noins = 18
norb = 54
norbf = 54
nrz = 24
iorb type ibeta ang. mom. m position (a_0)
1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)
2 1 2 0 1 taunew( 2)=( 0.0000 0.0000 0.0000)
3 1 3 1 1 taunew( 3)=( 0.0000 0.0000 0.0000)
4 1 3 1 2 taunew( 4)=( 0.0000 0.0000 0.0000)
5 1 3 1 3 taunew( 5)=( 0.0000 0.0000 0.0000)
6 1 4 1 1 taunew( 6)=( 0.0000 0.0000 0.0000)
7 1 4 1 2 taunew( 7)=( 0.0000 0.0000 0.0000)
8 1 4 1 3 taunew( 8)=( 0.0000 0.0000 0.0000)
9 1 5 2 1 taunew( 9)=( 0.0000 0.0000 0.0000)
10 1 5 2 2 taunew( 10)=( 0.0000 0.0000 0.0000)
11 1 5 2 3 taunew( 11)=( 0.0000 0.0000 0.0000)
12 1 5 2 4 taunew( 12)=( 0.0000 0.0000 0.0000)
13 1 5 2 5 taunew( 13)=( 0.0000 0.0000 0.0000)
14 1 6 2 1 taunew( 14)=( 0.0000 0.0000 0.0000)
15 1 6 2 2 taunew( 15)=( 0.0000 0.0000 0.0000)
16 1 6 2 3 taunew( 16)=( 0.0000 0.0000 0.0000)
17 1 6 2 4 taunew( 17)=( 0.0000 0.0000 0.0000)
18 1 6 2 5 taunew( 18)=( 0.0000 0.0000 0.0000)
19 1 1 0 1 taunew( 19)=( 0.5000 0.5000 0.7070)
20 1 2 0 1 taunew( 20)=( 0.5000 0.5000 0.7070)
21 1 3 1 1 taunew( 21)=( 0.5000 0.5000 0.7070)
22 1 3 1 2 taunew( 22)=( 0.5000 0.5000 0.7070)
23 1 3 1 3 taunew( 23)=( 0.5000 0.5000 0.7070)
24 1 4 1 1 taunew( 24)=( 0.5000 0.5000 0.7070)
25 1 4 1 2 taunew( 25)=( 0.5000 0.5000 0.7070)
26 1 4 1 3 taunew( 26)=( 0.5000 0.5000 0.7070)
27 1 5 2 1 taunew( 27)=( 0.5000 0.5000 0.7070)
28 1 5 2 2 taunew( 28)=( 0.5000 0.5000 0.7070)
29 1 5 2 3 taunew( 29)=( 0.5000 0.5000 0.7070)
30 1 5 2 4 taunew( 30)=( 0.5000 0.5000 0.7070)
31 1 5 2 5 taunew( 31)=( 0.5000 0.5000 0.7070)
32 1 6 2 1 taunew( 32)=( 0.5000 0.5000 0.7070)
33 1 6 2 2 taunew( 33)=( 0.5000 0.5000 0.7070)
34 1 6 2 3 taunew( 34)=( 0.5000 0.5000 0.7070)
35 1 6 2 4 taunew( 35)=( 0.5000 0.5000 0.7070)
36 1 6 2 5 taunew( 36)=( 0.5000 0.5000 0.7070)
37 1 1 0 1 taunew( 37)=( 0.0000 0.0000 1.4140)
38 1 2 0 1 taunew( 38)=( 0.0000 0.0000 1.4140)
39 1 3 1 1 taunew( 39)=( 0.0000 0.0000 1.4140)
40 1 3 1 2 taunew( 40)=( 0.0000 0.0000 1.4140)
41 1 3 1 3 taunew( 41)=( 0.0000 0.0000 1.4140)
42 1 4 1 1 taunew( 42)=( 0.0000 0.0000 1.4140)
43 1 4 1 2 taunew( 43)=( 0.0000 0.0000 1.4140)
44 1 4 1 3 taunew( 44)=( 0.0000 0.0000 1.4140)
45 1 5 2 1 taunew( 45)=( 0.0000 0.0000 1.4140)
46 1 5 2 2 taunew( 46)=( 0.0000 0.0000 1.4140)
47 1 5 2 3 taunew( 47)=( 0.0000 0.0000 1.4140)
48 1 5 2 4 taunew( 48)=( 0.0000 0.0000 1.4140)
49 1 5 2 5 taunew( 49)=( 0.0000 0.0000 1.4140)
50 1 6 2 1 taunew( 50)=( 0.0000 0.0000 1.4140)
51 1 6 2 2 taunew( 51)=( 0.0000 0.0000 1.4140)
52 1 6 2 3 taunew( 52)=( 0.0000 0.0000 1.4140)
53 1 6 2 4 taunew( 53)=( 0.0000 0.0000 1.4140)
54 1 6 2 5 taunew( 54)=( 0.0000 0.0000 1.4140)
k slab z(k) z(k+1) crossing(iorb=1,norb)
1 0.0000 0.0589 0.0589 111111111111111111000000000000000000000000000000000000
2 0.0589 0.1178 0.0589 111111111111111111111111111111111111000000000000000000
3 0.1178 0.1767 0.0589 111111111111111111111111111111111111000000000000000000
4 0.1767 0.2357 0.0589 111111111111111111111111111111111111000000000000000000
5 0.2357 0.2946 0.0589 111111111111111111111111111111111111000000000000000000
6 0.2946 0.3535 0.0589 111111111111111111111111111111111111000000000000000000
7 0.3535 0.4124 0.0589 111111111111111111111111111111111111000000000000000000
8 0.4124 0.4713 0.0589 111111111111111111111111111111111111000000000000000000
9 0.4713 0.5302 0.0589 111111111111111111111111111111111111000000000000000000
10 0.5302 0.5892 0.0589 111111111111111111111111111111111111000000000000000000
11 0.5892 0.6481 0.0589 111111111111111111111111111111111111000000000000000000
12 0.6481 0.7070 0.0589 000000000000000000111111111111111111000000000000000000
13 0.7070 0.7659 0.0589 000000000000000000111111111111111111000000000000000000
14 0.7659 0.8248 0.0589 000000000000000000111111111111111111111111111111111111
15 0.8248 0.8838 0.0589 000000000000000000111111111111111111111111111111111111
16 0.8838 0.9427 0.0589 000000000000000000111111111111111111111111111111111111
17 0.9427 1.0016 0.0589 000000000000000000111111111111111111111111111111111111
18 1.0016 1.0605 0.0589 000000000000000000111111111111111111111111111111111111
19 1.0605 1.1194 0.0589 000000000000000000111111111111111111111111111111111111
20 1.1194 1.1783 0.0589 000000000000000000111111111111111111111111111111111111
21 1.1783 1.2372 0.0589 000000000000000000111111111111111111111111111111111111
22 1.2372 1.2962 0.0589 000000000000000000111111111111111111111111111111111111
23 1.2962 1.3551 0.0589 000000000000000000111111111111111111111111111111111111
24 1.3551 1.4140 0.0589 000000000000000000000000000000000000111111111111111111
k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
ngper, shell number = 45 9
ngper, n2d = 45 34
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1758931 0.0000000 1.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1758931 0.0000000 1.0000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1903496 0.0000000 0.8000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1903496 0.0000000 0.8000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2048849 0.0000000 0.6000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2048849 0.0000000 0.6000000
Nchannels of the left tip = 3
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0511158 0.0000000 0.4000000
-0.0511158 0.0000000 0.4000000
-0.2196327 0.0000000 0.4000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0511158 0.0000000 0.4000000
0.0511158 0.0000000 0.4000000
0.2196327 0.0000000 0.4000000
Nchannels of the left tip = 3
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1686686 0.0000000 0.2000000
-0.1686686 0.0000000 0.2000000
-0.2347370 0.0000000 0.2000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1686686 0.0000000 0.2000000
0.1686686 0.0000000 0.2000000
0.2347370 0.0000000 0.2000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2388525 0.0000000 0.0000000
-0.2388525 0.0000000 0.0000000
-0.2503674 0.0000000 0.0000000
-0.2860453 0.0000000 0.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2388525 0.0000000 0.0000000
0.2388525 0.0000000 0.0000000
0.2503674 0.0000000 0.0000000
0.2860453 0.0000000 0.0000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2667416 0.0000000 -0.2000000
-0.2981377 0.0000000 -0.2000000
-0.2981377 0.0000000 -0.2000000
-0.4501801 0.0000000 -0.2000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2667416 0.0000000 -0.2000000
0.2981377 0.0000000 -0.2000000
0.2981377 0.0000000 -0.2000000
0.4501801 0.0000000 -0.2000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2841604 0.0000000 -0.4000000
-0.3529412 0.0000000 -0.4000000
-0.3529412 0.0000000 -0.4000000
0.3969499 0.0000000 -0.4000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2841604 0.0000000 -0.4000000
0.3529412 0.0000000 -0.4000000
0.3529412 0.0000000 -0.4000000
-0.3969499 0.0000000 -0.4000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2042996 0.0000000 -0.6000000
-0.3030771 0.0000000 -0.6000000
-0.4060994 0.0000000 -0.6000000
-0.4060994 0.0000000 -0.6000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2042996 0.0000000 -0.6000000
0.3030771 0.0000000 -0.6000000
0.4060994 0.0000000 -0.6000000
0.4060994 0.0000000 -0.6000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1626876 0.0000000 -0.8000000
-0.3242436 0.0000000 -0.8000000
-0.4594399 0.0000000 -0.8000000
-0.4594399 0.0000000 -0.8000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1626876 0.0000000 -0.8000000
0.3242436 0.0000000 -0.8000000
0.4594399 0.0000000 -0.8000000
0.4594399 0.0000000 -0.8000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2630352 0.0000000 -1.0000000
-0.3490934 0.0000000 -1.0000000
0.4855126 0.0000000 -1.0000000
0.4855126 0.0000000 -1.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2630352 0.0000000 -1.0000000
0.3490934 0.0000000 -1.0000000
-0.4855126 0.0000000 -1.0000000
-0.4855126 0.0000000 -1.0000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3471796 0.0000000 -1.2000000
-0.3810826 0.0000000 -1.2000000
0.4268150 0.0000000 -1.2000000
0.4268150 0.0000000 -1.2000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3471796 0.0000000 -1.2000000
0.3810826 0.0000000 -1.2000000
-0.4268150 0.0000000 -1.2000000
-0.4268150 0.0000000 -1.2000000
Nchannels of the left tip = 4
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3619115 0.0000000 -1.4000000
0.3619115 0.0000000 -1.4000000
-0.4356520 0.0000000 -1.4000000
-0.4437524 0.0000000 -1.4000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3619115 0.0000000 -1.4000000
-0.3619115 0.0000000 -1.4000000
0.4356520 0.0000000 -1.4000000
0.4437524 0.0000000 -1.4000000
Nchannels of the left tip = 2
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2857157 0.0000000 -1.6000000
0.2857157 0.0000000 -1.6000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2857157 0.0000000 -1.6000000
-0.2857157 0.0000000 -1.6000000
Nchannels of the left tip = 2
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1837230 0.0000000 -1.8000000
0.1837230 0.0000000 -1.8000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1837230 0.0000000 -1.8000000
-0.1837230 0.0000000 -1.8000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.1428707 0.0000000 -2.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.1428707 0.0000000 -2.0000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2398660 0.0000000 -2.2000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2398660 0.0000000 -2.2000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3130270 0.0000000 -2.4000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3130270 0.0000000 -2.4000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3774019 0.0000000 -2.6000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3774019 0.0000000 -2.6000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4379434 0.0000000 -2.8000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4379434 0.0000000 -2.8000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4973939 0.0000000 -3.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4973939 0.0000000 -3.0000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.4420931 0.0000000 -3.2000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.4420931 0.0000000 -3.2000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3780878 0.0000000 -3.4000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3780878 0.0000000 -3.4000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.3068620 0.0000000 -3.6000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.3068620 0.0000000 -3.6000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2200080 0.0000000 -3.8000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2200080 0.0000000 -3.8000000
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.0718578 0.0000000 -4.0000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.0718578 0.0000000 -4.0000000
Nchannels of the left tip = 0
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
Nchannels of the left tip = 0
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
Nchannels of the left tip = 0
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
Nchannels of the left tip = 1
Right moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
-0.2223473 0.0000000 -4.8000000
Left moving states:
k1(2pi/a) k2(2pi/a) E-Ef (eV)
0.2223474 0.0000000 -4.8000000
PWCOND : 29.97s CPU time, 30.15s wall time
init : 2.00s CPU
poten : 0.00s CPU
local : 0.11s CPU
scatter_forw : 23.77s CPU ( 30 calls, 0.792 s avg)
compbs : 4.08s CPU ( 30 calls, 0.136 s avg)
compbs_2 : 3.40s CPU ( 30 calls, 0.113 s avg)
|
