mirror of https://gitlab.com/QEF/q-e.git
1351 lines
50 KiB
Plaintext
1351 lines
50 KiB
Plaintext
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Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:45:49
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Reading data from directory:
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/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/Auwire.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = LDA ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2701 1789 577 33063 17971 3265
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negative rho (up, down): 2.064E-05 0.000E+00
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===== INPUT FILE containing the left lead =====
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GEOMETRY:
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lattice parameter (alat) = 15.0000 a.u.
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the volume = 1066.5000 (a.u.)^3
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the cross section = 225.0000 (a.u.)^2
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l of the unit cell = 0.3160 (alat)
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number of atoms/cell = 1
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number of atomic types = 1
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 1.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 0.3160 )
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Cartesian axes
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site n. atom positions (alat units)
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1 Au tau( 1)=( 0.0000 0.0000 0.3160 )
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nr1s = 48
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nr2s = 48
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nr3s = 15
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nr1sx = 48
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nr2sx = 48
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nr3sx = 15
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nr1 = 60
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nr2 = 60
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nr3 = 20
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nr1x = 60
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nr2x = 60
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nr3x = 20
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_______________________________
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Radii of nonlocal spheres:
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type ibeta ang. mom. radius (alat units)
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Au 1 1 0.2254
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Au 2 2 0.2254
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Au 3 2 0.2254
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Reading data from directory:
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/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/Auwire_CO.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = LDA ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2701 1789 481 198643 107943 14943
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negative rho (up, down): 3.432E-03 0.000E+00
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===== INPUT FILE containing the scat. region =====
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GEOMETRY:
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lattice parameter (alat) = 15.0000 a.u.
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the volume = 6399.0000 (a.u.)^3
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the cross section = 225.0000 (a.u.)^2
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l of the unit cell = 1.8960 (alat)
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number of atoms/cell = 8
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number of atomic types = 3
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 1.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 1.8960 )
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1)=( 0.2384 0.0000 0.9480 )
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2 O tau( 2)=( 0.3813 0.0000 0.9480 )
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3 Au tau( 3)=( 0.0000 0.0000 1.8960 )
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4 Au tau( 4)=( 0.0000 0.0000 0.3160 )
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5 Au tau( 5)=( 0.0000 0.0000 0.6320 )
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6 Au tau( 6)=( 0.0000 0.0000 0.9480 )
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7 Au tau( 7)=( 0.0000 0.0000 1.2640 )
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8 Au tau( 8)=( 0.0000 0.0000 1.5800 )
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nr1s = 48
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nr2s = 48
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nr3s = 96
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nr1sx = 48
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nr2sx = 48
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nr3sx = 96
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nr1 = 60
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nr2 = 60
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nr3 = 120
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nr1x = 60
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nr2x = 60
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nr3x = 120
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_______________________________
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Radii of nonlocal spheres:
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type ibeta ang. mom. radius (alat units)
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Au 1 1 0.2254
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Au 2 2 0.2254
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Au 3 2 0.2254
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C 1 0 0.1078
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C 2 0 0.1078
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C 3 1 0.1078
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C 4 1 0.1078
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O 1 0 0.1067
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O 2 0 0.1067
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O 3 1 0.1067
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O 4 1 0.1067
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----- General information -----
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--- T calc. with identical leads (ikind=1) ---
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nrx = 48
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nry = 48
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nz1 = 2
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energy0 = 1.0E+00
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denergy = 0.0E+00
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nenergy = 16
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ecut2d = 2.5E+01
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ewind = 4.0E+00
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epsproj = 1.0E-04
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number of k_|| points= 1
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000
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----- Information about left/right lead -----
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nocros = 13
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noins = 0
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norb = 26
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norbf = 107
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nrz = 15
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iorb type ibeta ang. mom. m position (alat)
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1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000)
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2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000)
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3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000)
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4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000)
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5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000)
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6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000)
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7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000)
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8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000)
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9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000)
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10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000)
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11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000)
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12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000)
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13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000)
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14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160)
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15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160)
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16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160)
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17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160)
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18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160)
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19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160)
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20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160)
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21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160)
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22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160)
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23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160)
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24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160)
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25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160)
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26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0211 0.0211 11111111111110000000000000
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2 0.0211 0.0421 0.0211 11111111111110000000000000
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3 0.0421 0.0632 0.0211 11111111111110000000000000
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4 0.0632 0.0843 0.0211 11111111111110000000000000
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5 0.0843 0.1053 0.0211 11111111111111111111111111
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6 0.1053 0.1264 0.0211 11111111111111111111111111
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7 0.1264 0.1475 0.0211 11111111111111111111111111
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8 0.1475 0.1685 0.0211 11111111111111111111111111
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9 0.1685 0.1896 0.0211 11111111111111111111111111
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10 0.1896 0.2107 0.0211 11111111111111111111111111
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11 0.2107 0.2317 0.0211 11111111111111111111111111
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12 0.2317 0.2528 0.0211 00000000000001111111111111
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13 0.2528 0.2739 0.0211 00000000000001111111111111
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14 0.2739 0.2949 0.0211 00000000000001111111111111
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15 0.2949 0.3160 0.0211 00000000000001111111111111
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----- Information about scattering region -----
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noins = 81
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norb = 107
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norbf = 107
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nrz = 96
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iorb type ibeta ang. mom. m position (alat)
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1 1 1 1 1 taunew( 1)=( 0.0000 0.0000 0.0000)
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2 1 1 1 2 taunew( 2)=( 0.0000 0.0000 0.0000)
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3 1 1 1 3 taunew( 3)=( 0.0000 0.0000 0.0000)
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4 1 2 2 1 taunew( 4)=( 0.0000 0.0000 0.0000)
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5 1 2 2 2 taunew( 5)=( 0.0000 0.0000 0.0000)
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6 1 2 2 3 taunew( 6)=( 0.0000 0.0000 0.0000)
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7 1 2 2 4 taunew( 7)=( 0.0000 0.0000 0.0000)
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8 1 2 2 5 taunew( 8)=( 0.0000 0.0000 0.0000)
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9 1 3 2 1 taunew( 9)=( 0.0000 0.0000 0.0000)
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10 1 3 2 2 taunew( 10)=( 0.0000 0.0000 0.0000)
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11 1 3 2 3 taunew( 11)=( 0.0000 0.0000 0.0000)
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12 1 3 2 4 taunew( 12)=( 0.0000 0.0000 0.0000)
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13 1 3 2 5 taunew( 13)=( 0.0000 0.0000 0.0000)
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14 1 1 1 1 taunew( 14)=( 0.0000 0.0000 0.3160)
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15 1 1 1 2 taunew( 15)=( 0.0000 0.0000 0.3160)
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16 1 1 1 3 taunew( 16)=( 0.0000 0.0000 0.3160)
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17 1 2 2 1 taunew( 17)=( 0.0000 0.0000 0.3160)
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18 1 2 2 2 taunew( 18)=( 0.0000 0.0000 0.3160)
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19 1 2 2 3 taunew( 19)=( 0.0000 0.0000 0.3160)
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20 1 2 2 4 taunew( 20)=( 0.0000 0.0000 0.3160)
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21 1 2 2 5 taunew( 21)=( 0.0000 0.0000 0.3160)
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22 1 3 2 1 taunew( 22)=( 0.0000 0.0000 0.3160)
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23 1 3 2 2 taunew( 23)=( 0.0000 0.0000 0.3160)
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24 1 3 2 3 taunew( 24)=( 0.0000 0.0000 0.3160)
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25 1 3 2 4 taunew( 25)=( 0.0000 0.0000 0.3160)
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26 1 3 2 5 taunew( 26)=( 0.0000 0.0000 0.3160)
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27 1 1 1 1 taunew( 27)=( 0.0000 0.0000 0.6320)
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28 1 1 1 2 taunew( 28)=( 0.0000 0.0000 0.6320)
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29 1 1 1 3 taunew( 29)=( 0.0000 0.0000 0.6320)
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30 1 2 2 1 taunew( 30)=( 0.0000 0.0000 0.6320)
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31 1 2 2 2 taunew( 31)=( 0.0000 0.0000 0.6320)
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32 1 2 2 3 taunew( 32)=( 0.0000 0.0000 0.6320)
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33 1 2 2 4 taunew( 33)=( 0.0000 0.0000 0.6320)
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34 1 2 2 5 taunew( 34)=( 0.0000 0.0000 0.6320)
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35 1 3 2 1 taunew( 35)=( 0.0000 0.0000 0.6320)
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36 1 3 2 2 taunew( 36)=( 0.0000 0.0000 0.6320)
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37 1 3 2 3 taunew( 37)=( 0.0000 0.0000 0.6320)
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38 1 3 2 4 taunew( 38)=( 0.0000 0.0000 0.6320)
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39 1 3 2 5 taunew( 39)=( 0.0000 0.0000 0.6320)
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40 2 1 0 1 taunew( 40)=( 0.2384 0.0000 0.9480)
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41 2 2 0 1 taunew( 41)=( 0.2384 0.0000 0.9480)
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42 2 3 1 1 taunew( 42)=( 0.2384 0.0000 0.9480)
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43 2 3 1 2 taunew( 43)=( 0.2384 0.0000 0.9480)
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44 2 3 1 3 taunew( 44)=( 0.2384 0.0000 0.9480)
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45 2 4 1 1 taunew( 45)=( 0.2384 0.0000 0.9480)
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46 2 4 1 2 taunew( 46)=( 0.2384 0.0000 0.9480)
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47 2 4 1 3 taunew( 47)=( 0.2384 0.0000 0.9480)
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48 3 1 0 1 taunew( 48)=( 0.3813 0.0000 0.9480)
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49 3 2 0 1 taunew( 49)=( 0.3813 0.0000 0.9480)
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50 3 3 1 1 taunew( 50)=( 0.3813 0.0000 0.9480)
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51 3 3 1 2 taunew( 51)=( 0.3813 0.0000 0.9480)
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52 3 3 1 3 taunew( 52)=( 0.3813 0.0000 0.9480)
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53 3 4 1 1 taunew( 53)=( 0.3813 0.0000 0.9480)
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54 3 4 1 2 taunew( 54)=( 0.3813 0.0000 0.9480)
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55 3 4 1 3 taunew( 55)=( 0.3813 0.0000 0.9480)
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56 1 1 1 1 taunew( 56)=( 0.0000 0.0000 0.9480)
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57 1 1 1 2 taunew( 57)=( 0.0000 0.0000 0.9480)
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58 1 1 1 3 taunew( 58)=( 0.0000 0.0000 0.9480)
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59 1 2 2 1 taunew( 59)=( 0.0000 0.0000 0.9480)
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60 1 2 2 2 taunew( 60)=( 0.0000 0.0000 0.9480)
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61 1 2 2 3 taunew( 61)=( 0.0000 0.0000 0.9480)
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62 1 2 2 4 taunew( 62)=( 0.0000 0.0000 0.9480)
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63 1 2 2 5 taunew( 63)=( 0.0000 0.0000 0.9480)
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64 1 3 2 1 taunew( 64)=( 0.0000 0.0000 0.9480)
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65 1 3 2 2 taunew( 65)=( 0.0000 0.0000 0.9480)
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66 1 3 2 3 taunew( 66)=( 0.0000 0.0000 0.9480)
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67 1 3 2 4 taunew( 67)=( 0.0000 0.0000 0.9480)
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68 1 3 2 5 taunew( 68)=( 0.0000 0.0000 0.9480)
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69 1 1 1 1 taunew( 69)=( 0.0000 0.0000 1.2640)
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70 1 1 1 2 taunew( 70)=( 0.0000 0.0000 1.2640)
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71 1 1 1 3 taunew( 71)=( 0.0000 0.0000 1.2640)
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72 1 2 2 1 taunew( 72)=( 0.0000 0.0000 1.2640)
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73 1 2 2 2 taunew( 73)=( 0.0000 0.0000 1.2640)
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74 1 2 2 3 taunew( 74)=( 0.0000 0.0000 1.2640)
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75 1 2 2 4 taunew( 75)=( 0.0000 0.0000 1.2640)
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76 1 2 2 5 taunew( 76)=( 0.0000 0.0000 1.2640)
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77 1 3 2 1 taunew( 77)=( 0.0000 0.0000 1.2640)
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78 1 3 2 2 taunew( 78)=( 0.0000 0.0000 1.2640)
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79 1 3 2 3 taunew( 79)=( 0.0000 0.0000 1.2640)
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80 1 3 2 4 taunew( 80)=( 0.0000 0.0000 1.2640)
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81 1 3 2 5 taunew( 81)=( 0.0000 0.0000 1.2640)
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82 1 1 1 1 taunew( 82)=( 0.0000 0.0000 1.5800)
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83 1 1 1 2 taunew( 83)=( 0.0000 0.0000 1.5800)
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84 1 1 1 3 taunew( 84)=( 0.0000 0.0000 1.5800)
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85 1 2 2 1 taunew( 85)=( 0.0000 0.0000 1.5800)
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86 1 2 2 2 taunew( 86)=( 0.0000 0.0000 1.5800)
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87 1 2 2 3 taunew( 87)=( 0.0000 0.0000 1.5800)
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88 1 2 2 4 taunew( 88)=( 0.0000 0.0000 1.5800)
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89 1 2 2 5 taunew( 89)=( 0.0000 0.0000 1.5800)
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90 1 3 2 1 taunew( 90)=( 0.0000 0.0000 1.5800)
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91 1 3 2 2 taunew( 91)=( 0.0000 0.0000 1.5800)
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92 1 3 2 3 taunew( 92)=( 0.0000 0.0000 1.5800)
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93 1 3 2 4 taunew( 93)=( 0.0000 0.0000 1.5800)
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94 1 3 2 5 taunew( 94)=( 0.0000 0.0000 1.5800)
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95 1 1 1 1 taunew( 95)=( 0.0000 0.0000 1.8960)
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96 1 1 1 2 taunew( 96)=( 0.0000 0.0000 1.8960)
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97 1 1 1 3 taunew( 97)=( 0.0000 0.0000 1.8960)
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98 1 2 2 1 taunew( 98)=( 0.0000 0.0000 1.8960)
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99 1 2 2 2 taunew( 99)=( 0.0000 0.0000 1.8960)
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100 1 2 2 3 taunew( 100)=( 0.0000 0.0000 1.8960)
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101 1 2 2 4 taunew( 101)=( 0.0000 0.0000 1.8960)
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102 1 2 2 5 taunew( 102)=( 0.0000 0.0000 1.8960)
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103 1 3 2 1 taunew( 103)=( 0.0000 0.0000 1.8960)
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104 1 3 2 2 taunew( 104)=( 0.0000 0.0000 1.8960)
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105 1 3 2 3 taunew( 105)=( 0.0000 0.0000 1.8960)
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106 1 3 2 4 taunew( 106)=( 0.0000 0.0000 1.8960)
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107 1 3 2 5 taunew( 107)=( 0.0000 0.0000 1.8960)
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ngper, shell number = 437 58
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ngper, n2d = 437 163
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--- E-Ef = 1.0000000 k = 0.0000000 0.0000000
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--- ie = 1 ik = 1
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3425811 0.0000000 1.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3425811 0.0000000 1.0000000
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to transmit
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Band j to band i transmissions and reflections:
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j i |T_ij|^2 |R_ij|^2
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1 --> 1 0.58840 0.41160
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Total T_j, R_j = 0.58840 0.41160
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E-Ef(ev), T(x2 spins) = 1.0000000 1.1768050
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Eigenchannel decomposition:
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# 1 1.00000 0.58840
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1.00000
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--- E-Ef = 0.7000000 k = 0.0000000 0.0000000
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--- ie = 2 ik = 1
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3279584 0.0000000 0.7000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3279584 0.0000000 0.7000000
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to transmit
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Band j to band i transmissions and reflections:
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j i |T_ij|^2 |R_ij|^2
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1 --> 1 0.44797 0.55203
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Total T_j, R_j = 0.44797 0.55203
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E-Ef(ev), T(x2 spins) = 0.7000000 0.8959397
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Eigenchannel decomposition:
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# 1 0.70000 0.44797
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1.00000
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--- E-Ef = 0.5000000 k = 0.0000000 0.0000000
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--- ie = 3 ik = 1
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Nchannels of the left tip = 1
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3167843 0.0000000 0.5000000
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|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3167843 0.0000000 0.5000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.19995 0.80005
|
|
Total T_j, R_j = 0.19995 0.80005
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.5000000 0.3998902
|
|
Eigenchannel decomposition:
|
|
# 1 0.50000 0.19995
|
|
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)
|
|
0.3038919 0.0000000 0.3000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3038919 0.0000000 0.3000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.02372 0.97628
|
|
Total T_j, R_j = 0.02372 0.97628
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.3000000 0.0474366
|
|
Eigenchannel decomposition:
|
|
# 1 0.30000 0.02372
|
|
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)
|
|
0.2965839 0.0000000 0.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2965839 0.0000000 0.2000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.38872 0.61128
|
|
Total T_j, R_j = 0.38872 0.61128
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.2000000 0.7774442
|
|
Eigenchannel decomposition:
|
|
# 1 0.20000 0.38872
|
|
1.00000
|
|
--- E-Ef = 0.1500000 k = 0.0000000 0.0000000
|
|
--- ie = 6 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0198701 0.0000000 0.1500000
|
|
-0.0199559 0.0000000 0.1500000
|
|
0.2926687 0.0000000 0.1500000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0198701 0.0000000 0.1500000
|
|
0.0199559 0.0000000 0.1500000
|
|
-0.2926687 -0.0000000 0.1500000
|
|
|
|
to transmit
|
|
2 2 1.0026167
|
|
2 3 0.0021870
|
|
3 2 0.0021870
|
|
3 3 0.9974066
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.11608 0.88390
|
|
1 --> 2 0.00000 0.00000
|
|
1 --> 3 0.00001 0.00000
|
|
Total T_j, R_j = 0.11609 0.88391
|
|
|
|
2 --> 1 0.00000 0.00000
|
|
2 --> 2 0.12369 0.58580
|
|
2 --> 3 0.17165 0.12146
|
|
Total T_j, R_j = 0.29535 0.70727
|
|
|
|
3 --> 1 0.00001 0.00000
|
|
3 --> 2 0.16863 0.11928
|
|
3 --> 3 0.49234 0.21715
|
|
Total T_j, R_j = 0.66098 0.33643
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.1500000 2.1448308
|
|
Eigenchannel decomposition:
|
|
# 1 0.15000 0.11608
|
|
0.99996
|
|
0.00004
|
|
0.00000
|
|
# 2 0.15000 0.19057
|
|
0.00003
|
|
0.81779
|
|
0.18218
|
|
# 3 0.15000 0.76576
|
|
0.00001
|
|
0.18217
|
|
0.81782
|
|
--- E-Ef = 0.1000000 k = 0.0000000 0.0000000
|
|
--- ie = 7 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0362640 0.0000000 0.1000000
|
|
-0.0363118 0.0000000 0.1000000
|
|
0.2885601 0.0000000 0.1000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0362640 0.0000000 0.1000000
|
|
0.0363118 0.0000000 0.1000000
|
|
-0.2885601 -0.0000000 0.1000000
|
|
|
|
to transmit
|
|
2 2 1.0036504
|
|
2 3 0.0022797
|
|
3 2 0.0022797
|
|
3 3 0.9963857
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.17471 0.82527
|
|
1 --> 2 0.00001 0.00001
|
|
1 --> 3 0.00001 0.00001
|
|
Total T_j, R_j = 0.17472 0.82528
|
|
|
|
2 --> 1 0.00001 0.00001
|
|
2 --> 2 0.21669 0.41820
|
|
2 --> 3 0.21768 0.15107
|
|
Total T_j, R_j = 0.43437 0.56928
|
|
|
|
3 --> 1 0.00001 0.00001
|
|
3 --> 2 0.21351 0.14798
|
|
3 --> 3 0.46272 0.17217
|
|
Total T_j, R_j = 0.67623 0.32015
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.1000000 2.5706599
|
|
Eigenchannel decomposition:
|
|
# 1 0.10000 0.17471
|
|
0.99996
|
|
0.00004
|
|
0.00000
|
|
# 2 0.10000 0.32165
|
|
0.00003
|
|
0.75873
|
|
0.24124
|
|
# 3 0.10000 0.78897
|
|
0.00001
|
|
0.24123
|
|
0.75876
|
|
--- E-Ef = 0.0500000 k = 0.0000000 0.0000000
|
|
--- ie = 8 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0475501 0.0000000 0.0500000
|
|
-0.0475872 0.0000000 0.0500000
|
|
0.2842435 0.0000000 0.0500000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0475501 0.0000000 0.0500000
|
|
0.0475872 0.0000000 0.0500000
|
|
-0.2842435 -0.0000000 0.0500000
|
|
|
|
to transmit
|
|
2 2 1.0042801
|
|
2 3 0.0026399
|
|
3 2 0.0026399
|
|
3 3 0.9957689
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.18096 0.81900
|
|
1 --> 2 0.00001 0.00001
|
|
1 --> 3 0.00001 0.00001
|
|
Total T_j, R_j = 0.18098 0.81902
|
|
|
|
2 --> 1 0.00001 0.00001
|
|
2 --> 2 0.26080 0.36900
|
|
2 --> 3 0.21996 0.15450
|
|
Total T_j, R_j = 0.48077 0.52351
|
|
|
|
3 --> 1 0.00001 0.00001
|
|
3 --> 2 0.21515 0.15080
|
|
3 --> 3 0.50497 0.12483
|
|
Total T_j, R_j = 0.72013 0.27564
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.0500000 2.7637522
|
|
Eigenchannel decomposition:
|
|
# 1 0.05000 0.18097
|
|
0.99995
|
|
0.00005
|
|
0.00000
|
|
# 2 0.05000 0.35832
|
|
0.00003
|
|
0.74709
|
|
0.25288
|
|
# 3 0.05000 0.84259
|
|
0.00001
|
|
0.25287
|
|
0.74712
|
|
--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 9 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0568597 0.0000000 0.0000000
|
|
-0.0568912 0.0000000 0.0000000
|
|
0.2797039 0.0000000 0.0000000
|
|
0.4833197 -0.0000000 0.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0568597 0.0000000 0.0000000
|
|
0.0568912 0.0000000 0.0000000
|
|
-0.2797039 -0.0000000 0.0000000
|
|
-0.4833197 -0.0000000 0.0000000
|
|
|
|
to transmit
|
|
2 2 1.0028621
|
|
2 3 0.0035928
|
|
2 4 0.0038216
|
|
3 2 0.0035928
|
|
3 3 0.9905509
|
|
3 4 0.0101828
|
|
4 2 0.0038216
|
|
4 3 0.0101828
|
|
4 4 1.0069150
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.17915 0.82082
|
|
1 --> 2 0.00001 0.00001
|
|
1 --> 3 0.00001 0.00000
|
|
1 --> 4 0.00000 0.00000
|
|
Total T_j, R_j = 0.17916 0.82084
|
|
|
|
2 --> 1 0.00001 0.00001
|
|
2 --> 2 0.30103 0.41963
|
|
2 --> 3 0.12306 0.07849
|
|
2 --> 4 0.04410 0.03654
|
|
Total T_j, R_j = 0.46820 0.53466
|
|
|
|
3 --> 1 0.00001 0.00000
|
|
3 --> 2 0.11937 0.07581
|
|
3 --> 3 0.41193 0.08984
|
|
3 --> 4 0.11860 0.17499
|
|
Total T_j, R_j = 0.64991 0.34064
|
|
|
|
4 --> 1 0.00000 0.00000
|
|
4 --> 2 0.04453 0.03682
|
|
4 --> 3 0.12235 0.18408
|
|
4 --> 4 0.03235 0.58678
|
|
Total T_j, R_j = 0.19923 0.80769
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.0000000 2.9929959
|
|
Eigenchannel decomposition:
|
|
# 1 0.00000 0.00198
|
|
0.00000
|
|
0.02054
|
|
0.19609
|
|
0.78337
|
|
# 2 0.00000 0.17915
|
|
0.99995
|
|
0.00005
|
|
0.00000
|
|
0.00000
|
|
# 3 0.00000 0.37541
|
|
0.00004
|
|
0.80145
|
|
0.18797
|
|
0.01053
|
|
# 4 0.00000 0.93995
|
|
0.00001
|
|
0.17796
|
|
0.61594
|
|
0.20610
|
|
--- 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)
|
|
-0.0859689 0.0000000 -0.2000000
|
|
-0.0859912 0.0000000 -0.2000000
|
|
0.2590298 0.0000000 -0.2000000
|
|
0.4132973 -0.0000000 -0.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0859689 0.0000000 -0.2000000
|
|
0.0859912 0.0000000 -0.2000000
|
|
-0.2590298 -0.0000000 -0.2000000
|
|
-0.4132973 -0.0000000 -0.2000000
|
|
|
|
to transmit
|
|
2 2 1.0015924
|
|
2 3 0.0011824
|
|
2 4 0.0019228
|
|
3 2 0.0011824
|
|
3 3 0.9949780
|
|
3 4 0.0060374
|
|
4 2 0.0019228
|
|
4 3 0.0060374
|
|
4 4 1.0035282
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.17890 0.82105
|
|
1 --> 2 0.00001 0.00001
|
|
1 --> 3 0.00001 0.00001
|
|
1 --> 4 0.00000 0.00000
|
|
Total T_j, R_j = 0.17893 0.82107
|
|
|
|
2 --> 1 0.00001 0.00002
|
|
2 --> 2 0.24059 0.50982
|
|
2 --> 3 0.10442 0.06936
|
|
2 --> 4 0.04210 0.03526
|
|
Total T_j, R_j = 0.38713 0.61446
|
|
|
|
3 --> 1 0.00001 0.00000
|
|
3 --> 2 0.10306 0.06804
|
|
3 --> 3 0.27437 0.16282
|
|
3 --> 4 0.12397 0.26271
|
|
Total T_j, R_j = 0.50140 0.49358
|
|
|
|
4 --> 1 0.00000 0.00000
|
|
4 --> 2 0.04186 0.03503
|
|
4 --> 3 0.12498 0.26916
|
|
4 --> 4 0.05135 0.48114
|
|
Total T_j, R_j = 0.21819 0.78533
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.2000000 2.5713131
|
|
Eigenchannel decomposition:
|
|
# 1 -0.20000 0.00480
|
|
0.00000
|
|
0.02183
|
|
0.26407
|
|
0.71410
|
|
# 2 -0.20000 0.17891
|
|
0.99989
|
|
0.00011
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.20000 0.33370
|
|
0.00009
|
|
0.83855
|
|
0.15014
|
|
0.01121
|
|
# 4 -0.20000 0.76825
|
|
0.00002
|
|
0.13951
|
|
0.58579
|
|
0.27468
|
|
--- 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)
|
|
-0.0981737 0.0000000 -0.3000000
|
|
-0.0981939 0.0000000 -0.3000000
|
|
0.2470001 -0.0000000 -0.3000000
|
|
0.3955444 -0.0000000 -0.3000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0981737 0.0000000 -0.3000000
|
|
0.0981939 0.0000000 -0.3000000
|
|
-0.2470001 -0.0000000 -0.3000000
|
|
-0.3955444 -0.0000000 -0.3000000
|
|
|
|
to transmit
|
|
2 2 1.0014647
|
|
2 3 0.0011706
|
|
2 4 0.0014744
|
|
3 2 0.0011706
|
|
3 3 0.9967513
|
|
3 4 0.0035732
|
|
4 2 0.0014744
|
|
4 3 0.0035732
|
|
4 4 1.0018274
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.18949 0.81044
|
|
1 --> 2 0.00002 0.00001
|
|
1 --> 3 0.00002 0.00001
|
|
1 --> 4 0.00001 0.00001
|
|
Total T_j, R_j = 0.18953 0.81047
|
|
|
|
2 --> 1 0.00002 0.00004
|
|
2 --> 2 0.23753 0.54346
|
|
2 --> 3 0.08859 0.06047
|
|
2 --> 4 0.03839 0.03297
|
|
Total T_j, R_j = 0.36453 0.63694
|
|
|
|
3 --> 1 0.00002 0.00001
|
|
3 --> 2 0.08756 0.05937
|
|
3 --> 3 0.26417 0.17025
|
|
3 --> 4 0.13614 0.27925
|
|
Total T_j, R_j = 0.48788 0.50887
|
|
|
|
4 --> 1 0.00001 0.00000
|
|
4 --> 2 0.03799 0.03260
|
|
4 --> 3 0.13668 0.28310
|
|
4 --> 4 0.06177 0.44968
|
|
Total T_j, R_j = 0.23645 0.76538
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.3000000 2.5567690
|
|
Eigenchannel decomposition:
|
|
# 1 -0.30000 0.00691
|
|
0.00000
|
|
0.02172
|
|
0.28738
|
|
0.69089
|
|
# 2 -0.30000 0.18950
|
|
0.99982
|
|
0.00018
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.30000 0.31845
|
|
0.00016
|
|
0.85931
|
|
0.13079
|
|
0.00974
|
|
# 4 -0.30000 0.76353
|
|
0.00002
|
|
0.11878
|
|
0.58183
|
|
0.29937
|
|
--- 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)
|
|
-0.1203866 0.0000000 -0.5000000
|
|
-0.1203866 0.0000000 -0.5000000
|
|
0.2190731 -0.0000000 -0.5000000
|
|
0.3690493 -0.0000000 -0.5000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1203866 0.0000000 -0.5000000
|
|
0.1204043 0.0000000 -0.5000000
|
|
-0.2190731 -0.0000000 -0.5000000
|
|
-0.3690493 -0.0000000 -0.5000000
|
|
|
|
to transmit
|
|
2 2 1.0011397
|
|
2 3 0.0013943
|
|
2 4 0.0013449
|
|
3 2 0.0013943
|
|
3 3 0.9990926
|
|
3 4 0.0006241
|
|
4 2 0.0013449
|
|
4 3 0.0006241
|
|
4 4 0.9997761
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.23438 0.76545
|
|
1 --> 2 0.00004 0.00004
|
|
1 --> 3 0.00003 0.00002
|
|
1 --> 4 0.00002 0.00002
|
|
Total T_j, R_j = 0.23447 0.76553
|
|
|
|
2 --> 1 0.00004 0.00010
|
|
2 --> 2 0.24826 0.57672
|
|
2 --> 3 0.06179 0.04714
|
|
2 --> 4 0.03494 0.03216
|
|
Total T_j, R_j = 0.34502 0.65612
|
|
|
|
3 --> 1 0.00003 0.00001
|
|
3 --> 2 0.06112 0.04634
|
|
3 --> 3 0.20637 0.23477
|
|
3 --> 4 0.16567 0.28478
|
|
Total T_j, R_j = 0.43319 0.56590
|
|
|
|
4 --> 1 0.00002 0.00001
|
|
4 --> 2 0.03451 0.03180
|
|
4 --> 3 0.16592 0.28488
|
|
4 --> 4 0.11954 0.36310
|
|
Total T_j, R_j = 0.31999 0.67978
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.5000000 2.6653442
|
|
Eigenchannel decomposition:
|
|
# 1 -0.50000 0.01653
|
|
0.00001
|
|
0.02289
|
|
0.38486
|
|
0.59225
|
|
# 2 -0.50000 0.23441
|
|
0.99949
|
|
0.00051
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.50000 0.31080
|
|
0.00045
|
|
0.88750
|
|
0.10303
|
|
0.00902
|
|
# 4 -0.50000 0.77093
|
|
0.00005
|
|
0.08910
|
|
0.51211
|
|
0.39874
|
|
--- 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)
|
|
-0.1409415 0.0000000 -0.7000000
|
|
-0.1409415 0.0000000 -0.7000000
|
|
0.1850769 -0.0000000 -0.7000000
|
|
0.3494314 -0.0000000 -0.7000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1409415 0.0000000 -0.7000000
|
|
0.1409415 0.0000000 -0.7000000
|
|
-0.1850769 -0.0000000 -0.7000000
|
|
-0.3494314 -0.0000000 -0.7000000
|
|
|
|
to transmit
|
|
2 2 1.0007709
|
|
2 3 0.0016370
|
|
2 4 0.0015143
|
|
3 2 0.0016370
|
|
3 3 0.9986203
|
|
3 4 0.0028694
|
|
4 2 0.0015143
|
|
4 3 0.0028694
|
|
4 4 1.0006393
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.31491 0.00014
|
|
1 --> 2 0.00012 0.68460
|
|
1 --> 3 0.00006 0.00006
|
|
1 --> 4 0.00006 0.00006
|
|
Total T_j, R_j = 0.31515 0.68485
|
|
|
|
2 --> 1 0.00012 0.55588
|
|
2 --> 2 0.28565 0.00025
|
|
2 --> 3 0.04060 0.03914
|
|
2 --> 4 0.04000 0.03914
|
|
Total T_j, R_j = 0.36636 0.63441
|
|
|
|
3 --> 1 0.00006 0.03845
|
|
3 --> 2 0.03996 0.00002
|
|
3 --> 3 0.11668 0.39544
|
|
3 --> 4 0.18345 0.22456
|
|
Total T_j, R_j = 0.34015 0.65847
|
|
|
|
4 --> 1 0.00006 0.03909
|
|
4 --> 2 0.03991 0.00002
|
|
4 --> 3 0.18462 0.22483
|
|
4 --> 4 0.29063 0.22148
|
|
Total T_j, R_j = 0.51522 0.48542
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.7000000 3.0737570
|
|
Eigenchannel decomposition:
|
|
# 1 -0.70000 0.02993
|
|
0.00004
|
|
0.02469
|
|
0.57073
|
|
0.40455
|
|
# 2 -0.70000 0.31507
|
|
0.99856
|
|
0.00144
|
|
0.00000
|
|
0.00000
|
|
# 3 -0.70000 0.33270
|
|
0.00129
|
|
0.89570
|
|
0.08690
|
|
0.01612
|
|
# 4 -0.70000 0.85917
|
|
0.00011
|
|
0.07818
|
|
0.34237
|
|
0.57933
|
|
--- 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)
|
|
-0.1508652 0.0000000 -0.8000000
|
|
-0.1508652 0.0000000 -0.8000000
|
|
0.1651081 -0.0000000 -0.8000000
|
|
0.3412359 -0.0000000 -0.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1508652 0.0000000 -0.8000000
|
|
0.1508652 0.0000000 -0.8000000
|
|
-0.1651081 -0.0000000 -0.8000000
|
|
-0.3412359 -0.0000000 -0.8000000
|
|
|
|
to transmit
|
|
2 2 1.0003351
|
|
2 3 0.0015946
|
|
2 4 0.0018056
|
|
3 2 0.0015946
|
|
3 3 0.9974263
|
|
3 4 0.0028582
|
|
4 2 0.0018056
|
|
4 3 0.0028582
|
|
4 4 1.0022861
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.36218 0.00016
|
|
1 --> 2 0.00014 0.63711
|
|
1 --> 3 0.00008 0.00011
|
|
1 --> 4 0.00012 0.00010
|
|
Total T_j, R_j = 0.36252 0.63748
|
|
|
|
2 --> 1 0.00014 0.52891
|
|
2 --> 2 0.30187 0.00032
|
|
2 --> 3 0.03476 0.04553
|
|
2 --> 4 0.04821 0.04060
|
|
Total T_j, R_j = 0.38498 0.61536
|
|
|
|
3 --> 1 0.00008 0.04481
|
|
3 --> 2 0.03425 0.00005
|
|
3 --> 3 0.08835 0.47844
|
|
3 --> 4 0.17304 0.17840
|
|
Total T_j, R_j = 0.29572 0.70170
|
|
|
|
4 --> 1 0.00012 0.04097
|
|
4 --> 2 0.04849 0.00004
|
|
4 --> 3 0.17515 0.18017
|
|
4 --> 4 0.40128 0.15606
|
|
Total T_j, R_j = 0.62504 0.37725
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.8000000 3.3365149
|
|
Eigenchannel decomposition:
|
|
# 1 -0.80000 0.03456
|
|
0.00007
|
|
0.03046
|
|
0.64928
|
|
0.32018
|
|
# 2 -0.80000 0.34919
|
|
0.00214
|
|
0.88798
|
|
0.08745
|
|
0.02243
|
|
# 3 -0.80000 0.36246
|
|
0.99760
|
|
0.00240
|
|
0.00000
|
|
0.00000
|
|
# 4 -0.80000 0.92205
|
|
0.00019
|
|
0.07916
|
|
0.26327
|
|
0.65739
|
|
--- E-Ef = -0.9000000 k = 0.0000000 0.0000000
|
|
--- ie = 15 ik = 1
|
|
Nchannels of the left tip = 6
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1423017 -0.0000000 -0.9000000
|
|
-0.1606435 0.0000000 -0.9000000
|
|
-0.1606435 0.0000000 -0.9000000
|
|
0.3338056 -0.0000000 -0.9000000
|
|
0.3879932 -0.0000000 -0.9000000
|
|
0.3925949 -0.0000000 -0.9000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1423017 -0.0000000 -0.9000000
|
|
0.1606435 0.0000000 -0.9000000
|
|
0.1606435 0.0000000 -0.9000000
|
|
-0.3338056 -0.0000000 -0.9000000
|
|
-0.3879932 -0.0000000 -0.9000000
|
|
-0.3925949 -0.0000000 -0.9000000
|
|
|
|
to transmit
|
|
1 1 0.9966511
|
|
1 3 0.0015245
|
|
1 4 0.0031465
|
|
1 6 0.0003659
|
|
2 5 0.0005021
|
|
3 1 0.0015245
|
|
3 3 1.0004857
|
|
3 4 0.0014805
|
|
3 6 0.0003590
|
|
4 1 0.0031465
|
|
4 3 0.0014805
|
|
4 4 1.0028534
|
|
4 6 0.0009037
|
|
5 2 0.0005021
|
|
6 1 0.0003659
|
|
6 3 0.0003590
|
|
6 4 0.0009037
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.07018 0.53386
|
|
1 --> 2 0.00011 0.03586
|
|
1 --> 3 0.02695 0.00006
|
|
1 --> 4 0.17111 0.15633
|
|
1 --> 5 0.00000 0.00000
|
|
1 --> 6 0.00009 0.00211
|
|
Total T_j, R_j = 0.26844 0.72821
|
|
|
|
2 --> 1 0.00011 0.00015
|
|
2 --> 2 0.42367 0.00037
|
|
2 --> 3 0.00044 0.56858
|
|
2 --> 4 0.00019 0.00019
|
|
2 --> 5 0.00076 0.00554
|
|
2 --> 6 0.00000 0.00003
|
|
Total T_j, R_j = 0.42518 0.57485
|
|
|
|
3 --> 1 0.02760 0.03651
|
|
3 --> 2 0.00044 0.48283
|
|
3 --> 3 0.35120 0.00057
|
|
3 --> 4 0.04688 0.04746
|
|
3 --> 5 0.00000 0.00002
|
|
3 --> 6 0.00065 0.00632
|
|
Total T_j, R_j = 0.42677 0.57371
|
|
|
|
4 --> 1 0.17366 0.15912
|
|
4 --> 2 0.00019 0.04775
|
|
4 --> 3 0.04709 0.00008
|
|
4 --> 4 0.47085 0.10145
|
|
4 --> 5 0.00000 0.00000
|
|
4 --> 6 0.00007 0.00260
|
|
Total T_j, R_j = 0.69185 0.31100
|
|
|
|
5 --> 1 0.00000 0.00000
|
|
5 --> 2 0.00076 0.00001
|
|
5 --> 3 0.00000 0.00549
|
|
5 --> 4 0.00000 0.00000
|
|
5 --> 5 0.00004 0.99366
|
|
5 --> 6 0.00000 0.00000
|
|
Total T_j, R_j = 0.00080 0.99917
|
|
|
|
6 --> 1 0.00009 0.00214
|
|
6 --> 2 0.00000 0.00636
|
|
6 --> 3 0.00067 0.00001
|
|
6 --> 4 0.00008 0.00266
|
|
6 --> 5 0.00000 0.00000
|
|
6 --> 6 0.00004 0.98802
|
|
Total T_j, R_j = 0.00088 0.99918
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.9000000 3.6278705
|
|
Eigenchannel decomposition:
|
|
# 1 -0.90000 0.00003
|
|
0.00000
|
|
0.00182
|
|
0.00001
|
|
0.00000
|
|
0.99815
|
|
0.00003
|
|
# 2 -0.90000 0.00003
|
|
0.00076
|
|
0.00001
|
|
0.00208
|
|
0.00067
|
|
0.00003
|
|
0.99645
|
|
# 3 -0.90000 0.03789
|
|
0.69769
|
|
0.00010
|
|
0.02515
|
|
0.27545
|
|
0.00000
|
|
0.00161
|
|
# 4 -0.90000 0.38056
|
|
0.08548
|
|
0.00353
|
|
0.87461
|
|
0.03458
|
|
0.00000
|
|
0.00180
|
|
# 5 -0.90000 0.42595
|
|
0.00000
|
|
0.99417
|
|
0.00401
|
|
0.00000
|
|
0.00182
|
|
0.00000
|
|
# 6 -0.90000 0.96948
|
|
0.21607
|
|
0.00038
|
|
0.09414
|
|
0.68930
|
|
0.00000
|
|
0.00011
|
|
--- E-Ef = -1.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 16 ik = 1
|
|
Nchannels of the left tip = 6
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1151351 -0.0000000 -1.0000000
|
|
-0.1703277 0.0000000 -1.0000000
|
|
-0.1703277 0.0000000 -1.0000000
|
|
0.3269763 -0.0000000 -1.0000000
|
|
0.3288046 -0.0000000 -1.0000000
|
|
0.3322236 -0.0000000 -1.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1151351 -0.0000000 -1.0000000
|
|
0.1703277 0.0000000 -1.0000000
|
|
0.1703277 0.0000000 -1.0000000
|
|
-0.3269763 -0.0000000 -1.0000000
|
|
-0.3288046 -0.0000000 -1.0000000
|
|
-0.3322236 -0.0000000 -1.0000000
|
|
|
|
to transmit
|
|
1 1 0.9957218
|
|
1 2 0.0001080
|
|
1 3 0.0013062
|
|
1 4 0.0026677
|
|
1 6 0.0002645
|
|
2 1 0.0001080
|
|
2 4 0.0001225
|
|
2 5 0.0006439
|
|
3 1 0.0013062
|
|
3 3 1.0004276
|
|
3 4 0.0014831
|
|
3 6 0.0003595
|
|
4 1 0.0026677
|
|
4 2 0.0001225
|
|
4 3 0.0014831
|
|
4 4 1.0038798
|
|
4 6 0.0007755
|
|
5 2 0.0006439
|
|
6 1 0.0002645
|
|
6 3 0.0003595
|
|
6 4 0.0007755
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.07580 0.52006
|
|
1 --> 2 0.00018 0.03995
|
|
1 --> 3 0.02584 0.00012
|
|
1 --> 4 0.17761 0.14955
|
|
1 --> 5 0.00000 0.00000
|
|
1 --> 6 0.00020 0.00642
|
|
Total T_j, R_j = 0.27963 0.71609
|
|
|
|
2 --> 1 0.00018 0.00028
|
|
2 --> 2 0.48096 0.00058
|
|
2 --> 3 0.00090 0.50737
|
|
2 --> 4 0.00033 0.00034
|
|
2 --> 5 0.00141 0.00765
|
|
2 --> 6 0.00001 0.00006
|
|
Total T_j, R_j = 0.48379 0.51627
|
|
|
|
3 --> 1 0.02645 0.04053
|
|
3 --> 2 0.00090 0.43246
|
|
3 --> 3 0.39220 0.00087
|
|
3 --> 4 0.04789 0.04909
|
|
3 --> 5 0.00001 0.00006
|
|
3 --> 6 0.00116 0.00881
|
|
Total T_j, R_j = 0.46861 0.53182
|
|
|
|
4 --> 1 0.18100 0.15335
|
|
4 --> 2 0.00033 0.04955
|
|
4 --> 3 0.04816 0.00014
|
|
4 --> 4 0.47382 0.09306
|
|
4 --> 5 0.00000 0.00000
|
|
4 --> 6 0.00063 0.00384
|
|
Total T_j, R_j = 0.70394 0.29994
|
|
|
|
5 --> 1 0.00000 0.00000
|
|
5 --> 2 0.00140 0.00002
|
|
5 --> 3 0.00001 0.00757
|
|
5 --> 4 0.00000 0.00000
|
|
5 --> 5 0.00017 0.99076
|
|
5 --> 6 0.00000 0.00000
|
|
Total T_j, R_j = 0.00159 0.99835
|
|
|
|
6 --> 1 0.00020 0.00649
|
|
6 --> 2 0.00001 0.00880
|
|
6 --> 3 0.00118 0.00003
|
|
6 --> 4 0.00062 0.00387
|
|
6 --> 5 0.00000 0.00000
|
|
6 --> 6 0.00014 0.97869
|
|
Total T_j, R_j = 0.00215 0.99788
|
|
|
|
E-Ef(ev), T(x2 spins) = -1.0000000 3.8794052
|
|
Eigenchannel decomposition:
|
|
# 1 -1.00000 0.00012
|
|
0.00312
|
|
0.00003
|
|
0.00347
|
|
0.00095
|
|
0.00000
|
|
0.99245
|
|
# 2 -1.00000 0.00014
|
|
0.00000
|
|
0.00297
|
|
0.00002
|
|
0.00000
|
|
0.99700
|
|
0.00000
|
|
# 3 -1.00000 0.04801
|
|
0.69078
|
|
0.00018
|
|
0.02694
|
|
0.27810
|
|
0.00000
|
|
0.00400
|
|
# 4 -1.00000 0.41110
|
|
0.09952
|
|
0.00578
|
|
0.84598
|
|
0.04581
|
|
0.00000
|
|
0.00291
|
|
# 5 -1.00000 0.48535
|
|
0.00000
|
|
0.99024
|
|
0.00676
|
|
0.00000
|
|
0.00299
|
|
0.00000
|
|
# 6 -1.00000 0.99499
|
|
0.20659
|
|
0.00080
|
|
0.11683
|
|
0.67514
|
|
0.00000
|
|
0.00064
|
|
T_tot 1.00000 0.11768E+01
|
|
T_tot 0.70000 0.89594E+00
|
|
T_tot 0.50000 0.39989E+00
|
|
T_tot 0.30000 0.47437E-01
|
|
T_tot 0.20000 0.77744E+00
|
|
T_tot 0.15000 0.21448E+01
|
|
T_tot 0.10000 0.25707E+01
|
|
T_tot 0.05000 0.27638E+01
|
|
T_tot 0.00000 0.29930E+01
|
|
T_tot -0.20000 0.25713E+01
|
|
T_tot -0.30000 0.25568E+01
|
|
T_tot -0.50000 0.26653E+01
|
|
T_tot -0.70000 0.30738E+01
|
|
T_tot -0.80000 0.33365E+01
|
|
T_tot -0.90000 0.36279E+01
|
|
T_tot -1.00000 0.38794E+01
|
|
|
|
PWCOND : 1m58.72s CPU 1m59.71s WALL
|
|
|
|
init : 3.21s CPU 4.18s WALL ( 1 calls)
|
|
poten : 0.02s CPU 0.03s WALL ( 2 calls)
|
|
local : 8.82s CPU 8.84s WALL ( 1 calls)
|
|
|
|
scatter_forw : 98.58s CPU 98.57s WALL ( 32 calls)
|
|
|
|
compbs : 7.23s CPU 7.23s WALL ( 16 calls)
|
|
compbs_2 : 5.61s CPU 5.61s WALL ( 16 calls)
|
|
|