mirror of https://gitlab.com/QEF/q-e.git
792 lines
27 KiB
Plaintext
792 lines
27 KiB
Plaintext
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Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:39
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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/al.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 137 137 45 1675 1675 343
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===== INPUT FILE containing the left lead =====
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GEOMETRY:
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lattice parameter (alat) = 5.3000 a.u.
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the volume = 210.5121 (a.u.)^3
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the cross section = 28.0900 (a.u.)^2
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l of the unit cell = 1.4140 (alat)
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number of atoms/cell = 2
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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 1.4140 )
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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 1.4140 )
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2 Al tau( 2)=( 0.5000 0.5000 0.7070 )
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nr1s = 15
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nr2s = 15
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nr3s = 20
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nr1sx = 15
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nr2sx = 15
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nr3sx = 20
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nr1 = 15
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nr2 = 15
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nr3 = 20
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nr1x = 15
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nr2x = 15
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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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Al 1 0 0.5116
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Al 2 1 0.5798
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----- General information -----
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----- Complex band structure calculation -----
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nrx = 15
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nry = 15
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nz1 = 11
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energy0 = 1.0E+01
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denergy = -4.0E-01
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nenergy = 60
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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 = 4
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norb = 12
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norbf = 12
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nrz = 20
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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)=( 0.5000 0.5000 0.7070)
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6 1 2 1 1 taunew( 6)=( 0.5000 0.5000 0.7070)
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7 1 2 1 2 taunew( 7)=( 0.5000 0.5000 0.7070)
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8 1 2 1 3 taunew( 8)=( 0.5000 0.5000 0.7070)
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9 1 1 0 1 taunew( 9)=( 0.0000 0.0000 1.4140)
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10 1 2 1 1 taunew( 10)=( 0.0000 0.0000 1.4140)
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11 1 2 1 2 taunew( 11)=( 0.0000 0.0000 1.4140)
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12 1 2 1 3 taunew( 12)=( 0.0000 0.0000 1.4140)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0707 0.0707 111100000000
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2 0.0707 0.1414 0.0707 111101110000
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3 0.1414 0.2121 0.0707 111111110000
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4 0.2121 0.2828 0.0707 111111110000
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5 0.2828 0.3535 0.0707 111111110000
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6 0.3535 0.4242 0.0707 111111110000
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7 0.4242 0.4949 0.0707 111111110000
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8 0.4949 0.5656 0.0707 111111110000
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9 0.5656 0.6363 0.0707 011111110000
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10 0.6363 0.7070 0.0707 000011110000
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11 0.7070 0.7777 0.0707 000011110000
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12 0.7777 0.8484 0.0707 000011110111
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13 0.8484 0.9191 0.0707 000011111111
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14 0.9191 0.9898 0.0707 000011111111
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15 0.9898 1.0605 0.0707 000011111111
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16 1.0605 1.1312 0.0707 000011111111
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17 1.1312 1.2019 0.0707 000011111111
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18 1.2019 1.2726 0.0707 000011111111
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19 1.2726 1.3433 0.0707 000001111111
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20 1.3433 1.4140 0.0707 000000001111
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ngper, shell number = 37 8
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ngper, n2d = 37 26
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--- E-Ef = 10.0000000 k = 0.0000000 0.0000000
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--- ie = 1 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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0.0958261 0.0000000 10.0000000
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-0.3028567 -0.0000000 10.0000000
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-0.3028567 -0.0000000 10.0000000
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-0.3122757 -0.0000000 10.0000000
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-0.4563903 0.0000000 10.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0958261 0.0000000 10.0000000
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0.3028567 -0.0000000 10.0000000
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0.3028567 -0.0000000 10.0000000
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0.3122757 -0.0000000 10.0000000
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0.4563903 -0.0000000 10.0000000
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--- E-Ef = 9.6000000 k = 0.0000000 0.0000000
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--- ie = 2 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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-0.3410713 -0.0000000 9.6000000
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-0.3410713 -0.0000000 9.6000000
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-0.3457791 -0.0000000 9.6000000
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-0.4721899 0.0000000 9.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3410713 -0.0000000 9.6000000
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0.3410713 -0.0000000 9.6000000
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0.3457791 -0.0000000 9.6000000
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0.4721899 -0.0000000 9.6000000
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--- E-Ef = 9.2000000 k = 0.0000000 0.0000000
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--- ie = 3 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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-0.3807575 -0.0000000 9.2000000
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-0.3816061 -0.0000000 9.2000000
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-0.3816061 -0.0000000 9.2000000
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-0.4881185 0.0000000 9.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.3807575 -0.0000000 9.2000000
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0.3816061 -0.0000000 9.2000000
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0.3816061 -0.0000000 9.2000000
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0.4881185 -0.0000000 9.2000000
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--- E-Ef = 8.8000000 k = 0.0000000 0.0000000
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--- ie = 4 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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-0.4175493 -0.0000000 8.8000000
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-0.4249860 -0.0000000 8.8000000
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-0.4249860 -0.0000000 8.8000000
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0.4958271 0.0000000 8.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.4175493 -0.0000000 8.8000000
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0.4249860 -0.0000000 8.8000000
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0.4249860 -0.0000000 8.8000000
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-0.4958271 -0.0000000 8.8000000
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--- E-Ef = 8.4000000 k = 0.0000000 0.0000000
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--- ie = 5 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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-0.4565803 -0.0000000 8.4000000
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-0.4719432 0.0000000 8.4000000
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-0.4719432 0.0000000 8.4000000
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0.4796214 0.0000000 8.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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0.4565803 -0.0000000 8.4000000
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0.4719432 -0.0000000 8.4000000
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0.4719432 -0.0000000 8.4000000
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-0.4796214 -0.0000000 8.4000000
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--- E-Ef = 8.0000000 k = 0.0000000 0.0000000
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--- ie = 6 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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0.4632737 0.0000000 8.0000000
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0.4764620 0.0000000 8.0000000
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0.4764620 0.0000000 8.0000000
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-0.4984204 -0.0000000 8.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.4632737 -0.0000000 8.0000000
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-0.4764620 -0.0000000 8.0000000
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-0.4764620 -0.0000000 8.0000000
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0.4984204 -0.0000000 8.0000000
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--- E-Ef = 7.6000000 k = 0.0000000 0.0000000
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--- ie = 7 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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0.4184446 0.0000000 7.6000000
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0.4184446 0.0000000 7.6000000
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0.4467745 0.0000000 7.6000000
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0.4561190 0.0000000 7.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.4184446 0.0000000 7.6000000
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-0.4184446 0.0000000 7.6000000
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-0.4467745 -0.0000000 7.6000000
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-0.4561190 -0.0000000 7.6000000
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--- E-Ef = 7.2000000 k = 0.0000000 0.0000000
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--- ie = 8 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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0.3508403 0.0000000 7.2000000
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0.3508403 0.0000000 7.2000000
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0.4057860 0.0000000 7.2000000
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0.4301174 0.0000000 7.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3508403 0.0000000 7.2000000
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-0.3508403 0.0000000 7.2000000
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-0.4057860 -0.0000000 7.2000000
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-0.4301174 0.0000000 7.2000000
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--- E-Ef = 6.8000000 k = 0.0000000 0.0000000
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--- ie = 9 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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0.2664081 0.0000000 6.8000000
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0.2664081 0.0000000 6.8000000
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0.3484434 0.0000000 6.8000000
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0.4132960 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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-0.2664081 0.0000000 6.8000000
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-0.2664081 0.0000000 6.8000000
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-0.3484434 0.0000000 6.8000000
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-0.4132961 0.0000000 6.8000000
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--- E-Ef = 6.4000000 k = 0.0000000 0.0000000
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--- ie = 10 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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0.1368640 0.0000000 6.4000000
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0.1368640 0.0000000 6.4000000
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0.2797810 0.0000000 6.4000000
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0.3963035 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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-0.1368640 0.0000000 6.4000000
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-0.1368640 0.0000000 6.4000000
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-0.2797810 0.0000000 6.4000000
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-0.3963035 0.0000000 6.4000000
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--- E-Ef = 6.0000000 k = 0.0000000 0.0000000
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--- ie = 11 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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0.1877258 0.0000000 6.0000000
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0.3791326 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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-0.1877258 0.0000000 6.0000000
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-0.3791327 0.0000000 6.0000000
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--- E-Ef = 5.6000000 k = 0.0000000 0.0000000
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--- ie = 12 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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0.3617758 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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-0.3617758 0.0000000 5.6000000
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--- E-Ef = 5.2000000 k = 0.0000000 0.0000000
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--- ie = 13 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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0.3442248 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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-0.3442249 0.0000000 5.2000000
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--- E-Ef = 4.8000000 k = 0.0000000 0.0000000
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--- ie = 14 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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0.3264708 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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-0.3264708 0.0000000 4.8000000
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--- E-Ef = 4.4000000 k = 0.0000000 0.0000000
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--- ie = 15 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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0.3085039 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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-0.3085039 0.0000000 4.4000000
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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 = 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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0.2903133 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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-0.2903133 0.0000000 4.0000000
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--- E-Ef = 3.6000000 k = 0.0000000 0.0000000
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--- ie = 17 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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0.2718867 0.0000000 3.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2718867 0.0000000 3.6000000
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--- E-Ef = 3.2000000 k = 0.0000000 0.0000000
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--- ie = 18 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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0.2532102 0.0000000 3.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2532102 0.0000000 3.2000000
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--- E-Ef = 2.8000000 k = 0.0000000 0.0000000
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--- ie = 19 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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0.2342673 0.0000000 2.8000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2342673 0.0000000 2.8000000
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--- E-Ef = 2.4000000 k = 0.0000000 0.0000000
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--- ie = 20 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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0.2150381 0.0000000 2.4000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.2150381 0.0000000 2.4000000
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--- E-Ef = 2.0000000 k = 0.0000000 0.0000000
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--- ie = 21 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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0.1954980 0.0000000 2.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1954980 0.0000000 2.0000000
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--- E-Ef = 1.6000000 k = 0.0000000 0.0000000
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--- ie = 22 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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0.1756143 0.0000000 1.6000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1756143 0.0000000 1.6000000
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--- E-Ef = 1.2000000 k = 0.0000000 0.0000000
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--- ie = 23 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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0.1553424 0.0000000 1.2000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1553424 0.0000000 1.2000000
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--- E-Ef = 0.8000000 k = 0.0000000 0.0000000
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--- ie = 24 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)
|
|
0.1346150 0.0000000 0.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1346150 0.0000000 0.8000000
|
|
|
|
--- E-Ef = 0.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 25 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1133217 0.0000000 0.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1133217 0.0000000 0.4000000
|
|
|
|
--- E-Ef = 0.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 26 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0912544 0.0000000 0.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0912544 0.0000000 0.0000000
|
|
|
|
--- E-Ef = -0.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 27 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0679354 0.0000000 -0.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0679354 0.0000000 -0.4000000
|
|
|
|
--- E-Ef = -0.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 28 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0417873 0.0000000 -0.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0417873 0.0000000 -0.8000000
|
|
|
|
--- E-Ef = -1.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 29 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 = -1.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 30 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 = -2.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 31 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 = -2.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 32 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 = -2.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 33 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0422663 0.0000000 -2.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0422663 -0.0000000 -2.8000000
|
|
|
|
--- E-Ef = -3.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 34 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0714176 -0.0000000 -3.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0714176 -0.0000000 -3.2000000
|
|
|
|
--- E-Ef = -3.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 35 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0984641 -0.0000000 -3.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0984641 -0.0000000 -3.6000000
|
|
|
|
--- E-Ef = -4.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 36 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1251705 -0.0000000 -4.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1251705 -0.0000000 -4.0000000
|
|
|
|
--- E-Ef = -4.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 37 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1520825 -0.0000000 -4.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1520825 -0.0000000 -4.4000000
|
|
|
|
--- E-Ef = -4.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 38 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1794650 -0.0000000 -4.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1794650 -0.0000000 -4.8000000
|
|
|
|
--- E-Ef = -5.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 39 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2074915 -0.0000000 -5.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2074915 -0.0000000 -5.2000000
|
|
|
|
--- E-Ef = -5.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 40 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2363041 -0.0000000 -5.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2363041 -0.0000000 -5.6000000
|
|
|
|
--- E-Ef = -6.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 41 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2660398 -0.0000000 -6.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2660398 -0.0000000 -6.0000000
|
|
|
|
--- E-Ef = -6.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 42 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2968448 -0.0000000 -6.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2968448 -0.0000000 -6.4000000
|
|
|
|
--- E-Ef = -6.8000000 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)
|
|
-0.3288864 -0.0000000 -6.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3288865 -0.0000000 -6.8000000
|
|
|
|
--- E-Ef = -7.2000000 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)
|
|
-0.3623658 0.0000000 -7.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3623658 -0.0000000 -7.2000000
|
|
|
|
--- E-Ef = -7.6000000 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)
|
|
-0.3975332 0.0000000 -7.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3975332 -0.0000000 -7.6000000
|
|
|
|
--- E-Ef = -8.0000000 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)
|
|
-0.4347126 0.0000000 -8.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4347126 -0.0000000 -8.0000000
|
|
|
|
--- E-Ef = -8.4000000 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)
|
|
-0.4743430 0.0000000 -8.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4743430 -0.0000000 -8.4000000
|
|
|
|
--- E-Ef = -8.8000000 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)
|
|
0.4830273 0.0000000 -8.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4830273 -0.0000000 -8.8000000
|
|
|
|
--- E-Ef = -9.2000000 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)
|
|
0.4363922 0.0000000 -9.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4363922 -0.0000000 -9.2000000
|
|
|
|
--- E-Ef = -9.6000000 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)
|
|
0.3843879 0.0000000 -9.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3843879 -0.0000000 -9.6000000
|
|
|
|
--- E-Ef = -10.0000000 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)
|
|
0.3244191 0.0000000 -10.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3244191 0.0000000 -10.0000000
|
|
|
|
--- E-Ef = -10.4000000 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)
|
|
0.2508319 0.0000000 -10.4000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2508319 0.0000000 -10.4000000
|
|
|
|
--- E-Ef = -10.8000000 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)
|
|
0.1440808 0.0000000 -10.8000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1440808 0.0000000 -10.8000000
|
|
|
|
--- E-Ef = -11.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 54 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 = -11.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 55 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 = -12.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 56 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 = -12.4000000 k = 0.0000000 0.0000000
|
|
--- ie = 57 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 = -12.8000000 k = 0.0000000 0.0000000
|
|
--- ie = 58 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 = -13.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 59 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 = -13.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 60 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 : 1.41s CPU 1.46s WALL
|
|
|
|
init : 0.20s CPU 0.21s WALL ( 1 calls)
|
|
poten : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
local : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
scatter_forw : 1.02s CPU 1.05s WALL ( 60 calls)
|
|
|
|
compbs : 0.15s CPU 0.16s WALL ( 60 calls)
|
|
compbs_2 : 0.14s CPU 0.14s WALL ( 60 calls)
|
|
|