mirror of https://gitlab.com/QEF/q-e.git
1025 lines
34 KiB
Plaintext
1025 lines
34 KiB
Plaintext
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Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:44
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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/alw.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 = SLA PZ NOGX NOGC ( 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 681 681 241 5115 5115 1031
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===== INPUT FILE containing the left lead =====
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GEOMETRY:
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lattice parameter (alat) = 12.0000 a.u.
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the volume = 648.0000 (a.u.)^3
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the cross section = 144.0000 (a.u.)^2
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l of the unit cell = 0.3750 (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 0.3750 )
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1)=( 0.0000 0.0000 0.3750 )
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nr1s = 30
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nr2s = 30
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nr3s = 12
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nr1sx = 30
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nr2sx = 30
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nr3sx = 12
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nr1 = 30
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nr2 = 30
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nr3 = 12
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nr1x = 30
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nr2x = 30
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nr3x = 12
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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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Al 1 0 0.2260
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Al 2 1 0.2561
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----- General information -----
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----- Complex band structure calculation -----
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nrx = 30
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nry = 30
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nz1 = 3
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energy0 = 7.0E+00
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denergy = -2.0E-01
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nenergy = 71
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ecut2d = 1.5E+01
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ewind = 1.0E+00
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epsproj = 1.0E-03
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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 lead -----
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nocros = 4
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noins = 0
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norb = 8
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norbf = 8
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nrz = 12
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iorb type ibeta ang. mom. m position (alat)
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1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)
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2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000)
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3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000)
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4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000)
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5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750)
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6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750)
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7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750)
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8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0312 0.0312 11110000
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2 0.0312 0.0625 0.0312 11110000
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3 0.0625 0.0938 0.0312 11110000
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4 0.0938 0.1250 0.0312 11110111
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5 0.1250 0.1562 0.0312 11111111
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6 0.1562 0.1875 0.0312 11111111
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7 0.1875 0.2188 0.0312 11111111
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8 0.2188 0.2500 0.0312 11111111
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9 0.2500 0.2812 0.0312 01111111
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10 0.2812 0.3125 0.0312 00001111
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11 0.3125 0.3438 0.0312 00001111
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12 0.3438 0.3750 0.0312 00001111
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ngper, shell number = 177 27
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ngper, n2d = 177 37
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--- E-Ef = 7.0000000 k = 0.0000000 0.0000000
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--- ie = 1 ik = 1
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Nchannels of the left tip = 8
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.0316849 0.0000000 7.0000000
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0.0316849 0.0000000 7.0000000
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0.2308243 0.0000000 7.0000000
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-0.2435757 -0.0000000 7.0000000
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0.3501910 -0.0000000 7.0000000
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0.4057709 -0.0000000 7.0000000
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-0.4498729 -0.0000000 7.0000000
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-0.4498729 -0.0000000 7.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0316849 0.0000000 7.0000000
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-0.0316849 0.0000000 7.0000000
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-0.2308243 -0.0000000 7.0000000
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0.2435757 -0.0000000 7.0000000
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-0.3501910 -0.0000000 7.0000000
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-0.4057709 0.0000000 7.0000000
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0.4498729 -0.0000000 7.0000000
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0.4498729 -0.0000000 7.0000000
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--- E-Ef = 6.8000000 k = 0.0000000 0.0000000
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--- ie = 2 ik = 1
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Nchannels of the left tip = 6
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2136120 0.0000000 6.8000000
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-0.2532456 -0.0000000 6.8000000
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0.3391444 -0.0000000 6.8000000
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0.3949793 -0.0000000 6.8000000
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-0.4576195 -0.0000000 6.8000000
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-0.4576195 -0.0000000 6.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2136120 -0.0000000 6.8000000
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0.2532456 -0.0000000 6.8000000
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-0.3391444 -0.0000000 6.8000000
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-0.3949793 0.0000000 6.8000000
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0.4576195 -0.0000000 6.8000000
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0.4576195 -0.0000000 6.8000000
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--- E-Ef = 6.6000000 k = 0.0000000 0.0000000
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--- ie = 3 ik = 1
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Nchannels of the left tip = 6
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1949012 0.0000000 6.6000000
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-0.2629505 -0.0000000 6.6000000
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0.3277343 -0.0000000 6.6000000
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0.3835924 -0.0000000 6.6000000
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-0.4656073 -0.0000000 6.6000000
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-0.4656073 -0.0000000 6.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1949012 -0.0000000 6.6000000
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0.2629505 -0.0000000 6.6000000
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-0.3277343 -0.0000000 6.6000000
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-0.3835924 0.0000000 6.6000000
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0.4656073 -0.0000000 6.6000000
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0.4656073 -0.0000000 6.6000000
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--- E-Ef = 6.4000000 k = 0.0000000 0.0000000
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--- ie = 4 ik = 1
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Nchannels of the left tip = 6
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1742081 0.0000000 6.4000000
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-0.2730773 -0.0000000 6.4000000
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0.3159203 -0.0000000 6.4000000
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0.3713211 -0.0000000 6.4000000
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-0.4739714 -0.0000000 6.4000000
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-0.4739714 -0.0000000 6.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1742081 -0.0000000 6.4000000
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0.2730773 -0.0000000 6.4000000
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-0.3159203 -0.0000000 6.4000000
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-0.3713210 0.0000000 6.4000000
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0.4739714 -0.0000000 6.4000000
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0.4739714 -0.0000000 6.4000000
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--- E-Ef = 6.2000000 k = 0.0000000 0.0000000
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--- ie = 5 ik = 1
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Nchannels of the left tip = 6
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1507167 0.0000000 6.2000000
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-0.2843329 -0.0000000 6.2000000
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0.3036541 -0.0000000 6.2000000
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0.3575127 -0.0000000 6.2000000
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-0.4831229 -0.0000000 6.2000000
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-0.4831229 -0.0000000 6.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1507167 -0.0000000 6.2000000
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0.2843329 -0.0000000 6.2000000
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-0.3036541 -0.0000000 6.2000000
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-0.3575127 0.0000000 6.2000000
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0.4831229 -0.0000000 6.2000000
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0.4831229 -0.0000000 6.2000000
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--- E-Ef = 6.0000000 k = 0.0000000 0.0000000
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--- ie = 6 ik = 1
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Nchannels of the left tip = 6
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1228302 0.0000000 6.0000000
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0.2908778 -0.0000000 6.0000000
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-0.2991037 -0.0000000 6.0000000
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0.3398095 0.0000000 6.0000000
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-0.4968219 -0.0000000 6.0000000
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-0.4968219 -0.0000000 6.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1228302 -0.0000000 6.0000000
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-0.2908778 -0.0000000 6.0000000
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0.2991037 -0.0000000 6.0000000
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-0.3398095 0.0000000 6.0000000
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0.4968219 0.0000000 6.0000000
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0.4968219 0.0000000 6.0000000
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--- E-Ef = 5.8000000 k = 0.0000000 0.0000000
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--- ie = 7 ik = 1
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Nchannels of the left tip = 2
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.0863901 0.0000000 5.8000000
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0.2775200 -0.0000000 5.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0863901 -0.0000000 5.8000000
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-0.2775200 -0.0000000 5.8000000
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--- E-Ef = 5.6000000 k = 0.0000000 0.0000000
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--- ie = 8 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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0.2634918 -0.0000000 5.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2634918 -0.0000000 5.6000000
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--- E-Ef = 5.4000000 k = 0.0000000 0.0000000
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--- ie = 9 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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0.2486791 -0.0000000 5.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2486791 -0.0000000 5.4000000
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--- E-Ef = 5.2000000 k = 0.0000000 0.0000000
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--- ie = 10 ik = 1
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2329316 -0.0000000 5.2000000
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0.4855148 0.0000000 5.2000000
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0.4855148 0.0000000 5.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2329316 -0.0000000 5.2000000
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-0.4855148 -0.0000000 5.2000000
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-0.4855148 -0.0000000 5.2000000
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--- E-Ef = 5.0000000 k = 0.0000000 0.0000000
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--- ie = 11 ik = 1
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2160445 -0.0000000 5.0000000
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0.4751228 0.0000000 5.0000000
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0.4751228 0.0000000 5.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2160445 -0.0000000 5.0000000
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-0.4751228 -0.0000000 5.0000000
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-0.4751228 -0.0000000 5.0000000
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--- E-Ef = 4.8000000 k = 0.0000000 0.0000000
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--- ie = 12 ik = 1
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1977257 -0.0000000 4.8000000
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0.4655388 0.0000000 4.8000000
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0.4655388 0.0000000 4.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1977257 -0.0000000 4.8000000
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-0.4655389 -0.0000000 4.8000000
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-0.4655389 -0.0000000 4.8000000
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--- E-Ef = 4.6000000 k = 0.0000000 0.0000000
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--- ie = 13 ik = 1
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1775319 -0.0000000 4.6000000
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0.4561223 0.0000000 4.6000000
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0.4561223 0.0000000 4.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1775319 -0.0000000 4.6000000
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-0.4561223 -0.0000000 4.6000000
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-0.4561223 -0.0000000 4.6000000
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--- E-Ef = 4.4000000 k = 0.0000000 0.0000000
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--- ie = 14 ik = 1
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1547302 -0.0000000 4.4000000
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0.4466877 0.0000000 4.4000000
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0.4466877 0.0000000 4.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1547302 -0.0000000 4.4000000
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-0.4466877 -0.0000000 4.4000000
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-0.4466877 -0.0000000 4.4000000
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--- E-Ef = 4.2000000 k = 0.0000000 0.0000000
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--- ie = 15 ik = 1
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Nchannels of the left tip = 3
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.1279333 -0.0000000 4.2000000
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0.4371527 0.0000000 4.2000000
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0.4371527 0.0000000 4.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1279333 -0.0000000 4.2000000
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-0.4371527 -0.0000000 4.2000000
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-0.4371527 -0.0000000 4.2000000
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--- E-Ef = 4.0000000 k = 0.0000000 0.0000000
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--- ie = 16 ik = 1
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Nchannels of the left tip = 5
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.0937758 -0.0000000 4.0000000
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0.2651662 0.0000000 4.0000000
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-0.3207231 -0.0000000 4.0000000
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0.4274702 0.0000000 4.0000000
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0.4274702 0.0000000 4.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0937758 -0.0000000 4.0000000
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-0.2651662 0.0000000 4.0000000
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|
0.3207231 -0.0000000 4.0000000
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-0.4274702 -0.0000000 4.0000000
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-0.4274702 -0.0000000 4.0000000
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--- E-Ef = 3.8000000 k = 0.0000000 0.0000000
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--- ie = 17 ik = 1
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Nchannels of the left tip = 5
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.0349610 -0.0000000 3.8000000
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0.2425705 0.0000000 3.8000000
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-0.3344620 -0.0000000 3.8000000
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0.4176069 0.0000000 3.8000000
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0.4176069 0.0000000 3.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0349610 0.0000000 3.8000000
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-0.2425705 0.0000000 3.8000000
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0.3344620 -0.0000000 3.8000000
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-0.4176069 -0.0000000 3.8000000
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-0.4176069 -0.0000000 3.8000000
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--- E-Ef = 3.6000000 k = 0.0000000 0.0000000
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--- ie = 18 ik = 1
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Nchannels of the left tip = 4
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Right moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.2216968 0.0000000 3.6000000
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-0.3453141 -0.0000000 3.6000000
|
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0.4075357 0.0000000 3.6000000
|
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0.4075357 0.0000000 3.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2216968 0.0000000 3.6000000
|
|
0.3453141 -0.0000000 3.6000000
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-0.4075357 -0.0000000 3.6000000
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-0.4075357 -0.0000000 3.6000000
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--- E-Ef = 3.4000000 k = 0.0000000 0.0000000
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--- ie = 19 ik = 1
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Nchannels of the left tip = 4
|
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Right moving states:
|
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2004480 0.0000000 3.4000000
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-0.3550558 -0.0000000 3.4000000
|
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0.3972315 0.0000000 3.4000000
|
|
0.3972315 0.0000000 3.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2004480 0.0000000 3.4000000
|
|
0.3550558 -0.0000000 3.4000000
|
|
-0.3972315 -0.0000000 3.4000000
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-0.3972315 -0.0000000 3.4000000
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--- E-Ef = 3.2000000 k = 0.0000000 0.0000000
|
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--- ie = 20 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1777658 0.0000000 3.2000000
|
|
-0.3642442 -0.0000000 3.2000000
|
|
0.3866696 0.0000000 3.2000000
|
|
0.3866696 0.0000000 3.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1777658 0.0000000 3.2000000
|
|
0.3642442 -0.0000000 3.2000000
|
|
-0.3866696 -0.0000000 3.2000000
|
|
-0.3866696 -0.0000000 3.2000000
|
|
|
|
--- E-Ef = 3.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 21 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1525329 0.0000000 3.0000000
|
|
-0.3731349 -0.0000000 3.0000000
|
|
0.3758236 0.0000000 3.0000000
|
|
0.3758236 0.0000000 3.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1525329 0.0000000 3.0000000
|
|
0.3731349 -0.0000000 3.0000000
|
|
-0.3758236 -0.0000000 3.0000000
|
|
-0.3758236 -0.0000000 3.0000000
|
|
|
|
--- E-Ef = 2.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 22 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1228742 0.0000000 2.8000000
|
|
0.3646649 0.0000000 2.8000000
|
|
0.3646649 0.0000000 2.8000000
|
|
-0.3818715 -0.0000000 2.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1228742 0.0000000 2.8000000
|
|
-0.3646649 -0.0000000 2.8000000
|
|
-0.3646649 -0.0000000 2.8000000
|
|
0.3818715 -0.0000000 2.8000000
|
|
|
|
--- E-Ef = 2.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 23 ik = 1
|
|
Nchannels of the left tip = 4
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0839633 0.0000000 2.6000000
|
|
0.3531614 0.0000000 2.6000000
|
|
0.3531614 0.0000000 2.6000000
|
|
-0.3905490 -0.0000000 2.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0839633 0.0000000 2.6000000
|
|
-0.3531614 -0.0000000 2.6000000
|
|
-0.3531614 -0.0000000 2.6000000
|
|
0.3905490 -0.0000000 2.6000000
|
|
|
|
--- E-Ef = 2.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 24 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3412763 0.0000000 2.4000000
|
|
0.3412763 0.0000000 2.4000000
|
|
-0.3992395 -0.0000000 2.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3412763 -0.0000000 2.4000000
|
|
-0.3412763 -0.0000000 2.4000000
|
|
0.3992395 -0.0000000 2.4000000
|
|
|
|
--- E-Ef = 2.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 25 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3289667 0.0000000 2.2000000
|
|
0.3289667 0.0000000 2.2000000
|
|
-0.4080076 -0.0000000 2.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3289667 0.0000000 2.2000000
|
|
-0.3289667 0.0000000 2.2000000
|
|
0.4080076 -0.0000000 2.2000000
|
|
|
|
--- E-Ef = 2.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 26 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3161817 0.0000000 2.0000000
|
|
0.3161817 0.0000000 2.0000000
|
|
-0.4169211 -0.0000000 2.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3161817 0.0000000 2.0000000
|
|
-0.3161817 0.0000000 2.0000000
|
|
0.4169211 -0.0000000 2.0000000
|
|
|
|
--- E-Ef = 1.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 27 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3028602 0.0000000 1.8000000
|
|
0.3028602 0.0000000 1.8000000
|
|
-0.4260629 -0.0000000 1.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3028602 0.0000000 1.8000000
|
|
-0.3028602 0.0000000 1.8000000
|
|
0.4260629 -0.0000000 1.8000000
|
|
|
|
--- E-Ef = 1.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 28 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2889271 0.0000000 1.6000000
|
|
0.2889271 0.0000000 1.6000000
|
|
-0.4355505 -0.0000000 1.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2889271 0.0000000 1.6000000
|
|
-0.2889271 0.0000000 1.6000000
|
|
0.4355505 -0.0000000 1.6000000
|
|
|
|
--- E-Ef = 1.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 29 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2742885 0.0000000 1.4000000
|
|
0.2742885 0.0000000 1.4000000
|
|
-0.4455761 -0.0000000 1.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2742885 0.0000000 1.4000000
|
|
-0.2742885 0.0000000 1.4000000
|
|
0.4455762 -0.0000000 1.4000000
|
|
|
|
--- E-Ef = 1.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 30 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2588240 0.0000000 1.2000000
|
|
0.2588240 0.0000000 1.2000000
|
|
-0.4565132 -0.0000000 1.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2588240 0.0000000 1.2000000
|
|
-0.2588240 0.0000000 1.2000000
|
|
0.4565132 -0.0000000 1.2000000
|
|
|
|
--- E-Ef = 1.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 31 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2423752 0.0000000 1.0000000
|
|
0.2423752 0.0000000 1.0000000
|
|
-0.4693117 -0.0000000 1.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2423752 0.0000000 1.0000000
|
|
-0.2423752 0.0000000 1.0000000
|
|
0.4693117 -0.0000000 1.0000000
|
|
|
|
--- E-Ef = 0.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 32 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2247255 0.0000000 0.8000000
|
|
0.2247255 0.0000000 0.8000000
|
|
-0.4892643 -0.0000000 0.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2247255 0.0000000 0.8000000
|
|
-0.2247255 0.0000000 0.8000000
|
|
0.4892643 -0.0000000 0.8000000
|
|
|
|
--- E-Ef = 0.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 33 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2055655 0.0000000 0.6000000
|
|
0.2055655 0.0000000 0.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2055655 0.0000000 0.6000000
|
|
-0.2055655 0.0000000 0.6000000
|
|
|
|
--- E-Ef = 0.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 34 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1844245 0.0000000 0.4000000
|
|
0.1844245 0.0000000 0.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1844245 0.0000000 0.4000000
|
|
-0.1844245 0.0000000 0.4000000
|
|
|
|
--- E-Ef = 0.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 35 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1605214 0.0000000 0.2000000
|
|
0.1605214 0.0000000 0.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1605214 0.0000000 0.2000000
|
|
-0.1605214 0.0000000 0.2000000
|
|
|
|
--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 36 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1323679 0.0000000 0.0000000
|
|
0.1323679 0.0000000 0.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1323679 0.0000000 0.0000000
|
|
-0.1323679 0.0000000 0.0000000
|
|
|
|
--- E-Ef = -0.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 37 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0963056 0.0000000 -0.2000000
|
|
0.0963056 0.0000000 -0.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0963056 0.0000000 -0.2000000
|
|
-0.0963056 0.0000000 -0.2000000
|
|
|
|
--- E-Ef = -0.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 38 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0320550 0.0000000 -0.4000000
|
|
0.0320550 0.0000000 -0.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0320550 0.0000000 -0.4000000
|
|
-0.0320550 0.0000000 -0.4000000
|
|
|
|
--- E-Ef = -0.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 39 ik = 1
|
|
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)
|
|
|
|
--- E-Ef = -0.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 40 ik = 1
|
|
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)
|
|
|
|
--- E-Ef = -1.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 41 ik = 1
|
|
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)
|
|
|
|
--- E-Ef = -1.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 42 ik = 1
|
|
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)
|
|
|
|
--- E-Ef = -1.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 43 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4932297 0.0000000 -1.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4932297 -0.0000000 -1.4000000
|
|
|
|
--- E-Ef = -1.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 44 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4684904 0.0000000 -1.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4684903 -0.0000000 -1.6000000
|
|
|
|
--- E-Ef = -1.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 45 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4538389 0.0000000 -1.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4538389 -0.0000000 -1.8000000
|
|
|
|
--- E-Ef = -2.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 46 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4410914 0.0000000 -2.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4410914 -0.0000000 -2.0000000
|
|
|
|
--- E-Ef = -2.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 47 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4291295 0.0000000 -2.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4291294 -0.0000000 -2.2000000
|
|
|
|
--- E-Ef = -2.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 48 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4175311 0.0000000 -2.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4175311 0.0000000 -2.4000000
|
|
|
|
--- E-Ef = -2.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 49 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4060832 0.0000000 -2.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4060832 0.0000000 -2.6000000
|
|
|
|
--- E-Ef = -2.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 50 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3946580 0.0000000 -2.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3946579 0.0000000 -2.8000000
|
|
|
|
--- E-Ef = -3.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 51 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3831680 0.0000000 -3.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3831680 0.0000000 -3.0000000
|
|
|
|
--- E-Ef = -3.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 52 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3715467 0.0000000 -3.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3715467 0.0000000 -3.2000000
|
|
|
|
--- E-Ef = -3.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 53 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3597383 0.0000000 -3.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3597383 0.0000000 -3.4000000
|
|
|
|
--- E-Ef = -3.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 54 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3476917 0.0000000 -3.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3476917 0.0000000 -3.6000000
|
|
|
|
--- E-Ef = -3.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 55 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3353568 0.0000000 -3.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3353568 0.0000000 -3.8000000
|
|
|
|
--- E-Ef = -4.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 56 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3226813 0.0000000 -4.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3226812 0.0000000 -4.0000000
|
|
|
|
--- E-Ef = -4.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 57 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3096078 0.0000000 -4.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3096077 0.0000000 -4.2000000
|
|
|
|
--- E-Ef = -4.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 58 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2960708 0.0000000 -4.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2960707 0.0000000 -4.4000000
|
|
|
|
--- E-Ef = -4.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 59 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2819928 0.0000000 -4.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2819928 0.0000000 -4.6000000
|
|
|
|
--- E-Ef = -4.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 60 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2672793 0.0000000 -4.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2672793 0.0000000 -4.8000000
|
|
|
|
--- E-Ef = -5.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 61 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2518110 0.0000000 -5.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2518109 0.0000000 -5.0000000
|
|
|
|
--- E-Ef = -5.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 62 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2354319 0.0000000 -5.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2354319 0.0000000 -5.2000000
|
|
|
|
--- E-Ef = -5.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 63 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2179306 0.0000000 -5.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2179306 0.0000000 -5.4000000
|
|
|
|
--- E-Ef = -5.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 64 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1990054 0.0000000 -5.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1990054 0.0000000 -5.6000000
|
|
|
|
--- E-Ef = -5.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 65 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1781976 0.0000000 -5.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1781976 0.0000000 -5.8000000
|
|
|
|
--- E-Ef = -6.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 66 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1547444 0.0000000 -6.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1547444 0.0000000 -6.0000000
|
|
|
|
--- E-Ef = -6.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 67 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1271849 0.0000000 -6.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1271849 0.0000000 -6.2000000
|
|
|
|
--- E-Ef = -6.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 68 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0918897 0.0000000 -6.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0918897 0.0000000 -6.4000000
|
|
|
|
--- E-Ef = -6.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 69 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0273479 0.0000000 -6.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0273478 0.0000000 -6.6000000
|
|
|
|
--- E-Ef = -6.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 70 ik = 1
|
|
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)
|
|
|
|
--- E-Ef = -7.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 71 ik = 1
|
|
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)
|
|
|
|
|
|
PWCOND : 1.82s CPU 1.89s WALL
|
|
|
|
init : 0.21s CPU 0.22s WALL ( 1 calls)
|
|
poten : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
local : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
|
|
scatter_forw : 1.07s CPU 1.11s WALL ( 71 calls)
|
|
|
|
compbs : 0.42s CPU 0.43s WALL ( 71 calls)
|
|
compbs_2 : 0.38s CPU 0.39s WALL ( 71 calls)
|
|
|