mirror of https://gitlab.com/QEF/q-e.git
876 lines
32 KiB
Plaintext
876 lines
32 KiB
Plaintext
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Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:16:12
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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 1725 1137 373 20077 10919 2021
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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 = 40
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nr2s = 40
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nr3s = 15
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nr1sx = 40
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nr2sx = 40
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nr3sx = 15
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nr1 = 48
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nr2 = 48
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nr3 = 18
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nr1x = 48
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nr2x = 48
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nr3x = 18
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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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Reading data from directory:
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/scratch/scitas/nvarini/espresso_trunk_svn/tempdir/alh.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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file H.pz-vbc.UPF: wavefunction(s) 1S 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 1725 1137 305 100451 54695 7637
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===== INPUT FILE containing the scat. region =====
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GEOMETRY:
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lattice parameter (alat) = 12.0000 a.u.
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the volume = 3240.0000 (a.u.)^3
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the cross section = 144.0000 (a.u.)^2
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l of the unit cell = 1.8750 (alat)
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number of atoms/cell = 6
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number of atomic types = 2
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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 1.8750 )
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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 1.8750 )
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2 Al tau( 2)=( 0.0000 0.0000 0.3750 )
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3 Al tau( 3)=( -0.0278 0.0000 0.7554 )
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4 H tau( 4)=( 0.1927 0.0000 0.9375 )
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5 Al tau( 5)=( -0.0278 0.0000 1.1196 )
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6 Al tau( 6)=( 0.0000 0.0000 1.5000 )
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nr1s = 40
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nr2s = 40
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nr3s = 72
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nr1sx = 40
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nr2sx = 40
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nr3sx = 72
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nr1 = 48
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nr2 = 48
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nr3 = 90
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nr1x = 48
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nr2x = 48
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nr3x = 90
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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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--- T calc. with identical leads (ikind=1) ---
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nrx = 40
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nry = 40
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nz1 = 1
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energy0 = 3.0E+00
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denergy = 0.0E+00
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nenergy = 18
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ecut2d = 2.5E+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/right lead -----
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nocros = 4
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noins = 0
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norb = 8
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norbf = 24
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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 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 0.0250 0.0250 11110000
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2 0.0250 0.0500 0.0250 11110000
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3 0.0500 0.0750 0.0250 11110000
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4 0.0750 0.1000 0.0250 11110000
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5 0.1000 0.1250 0.0250 11110111
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6 0.1250 0.1500 0.0250 11111111
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7 0.1500 0.1750 0.0250 11111111
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8 0.1750 0.2000 0.0250 11111111
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9 0.2000 0.2250 0.0250 11111111
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10 0.2250 0.2500 0.0250 11111111
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11 0.2500 0.2750 0.0250 01111111
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12 0.2750 0.3000 0.0250 00001111
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13 0.3000 0.3250 0.0250 00001111
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14 0.3250 0.3500 0.0250 00001111
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15 0.3500 0.3750 0.0250 00001111
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----- Information about scattering region -----
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noins = 16
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norb = 24
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norbf = 24
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nrz = 72
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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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9 1 1 0 1 taunew( 9)=( -0.0278 0.0000 0.7554)
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10 1 2 1 1 taunew( 10)=( -0.0278 0.0000 0.7554)
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11 1 2 1 2 taunew( 11)=( -0.0278 0.0000 0.7554)
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12 1 2 1 3 taunew( 12)=( -0.0278 0.0000 0.7554)
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13 1 1 0 1 taunew( 13)=( -0.0278 0.0000 1.1196)
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14 1 2 1 1 taunew( 14)=( -0.0278 0.0000 1.1196)
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15 1 2 1 2 taunew( 15)=( -0.0278 0.0000 1.1196)
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16 1 2 1 3 taunew( 16)=( -0.0278 0.0000 1.1196)
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17 1 1 0 1 taunew( 17)=( 0.0000 0.0000 1.5000)
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18 1 2 1 1 taunew( 18)=( 0.0000 0.0000 1.5000)
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19 1 2 1 2 taunew( 19)=( 0.0000 0.0000 1.5000)
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20 1 2 1 3 taunew( 20)=( 0.0000 0.0000 1.5000)
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21 1 1 0 1 taunew( 21)=( 0.0000 0.0000 1.8750)
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22 1 2 1 1 taunew( 22)=( 0.0000 0.0000 1.8750)
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23 1 2 1 2 taunew( 23)=( 0.0000 0.0000 1.8750)
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24 1 2 1 3 taunew( 24)=( 0.0000 0.0000 1.8750)
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k slab z(k) z(k+1) crossing(iorb=1,norb)
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1 0.0000 0.0260 0.0260 111100000000000000000000
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2 0.0260 0.0521 0.0260 111100000000000000000000
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3 0.0521 0.0781 0.0260 111100000000000000000000
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4 0.0781 0.1042 0.0260 111100000000000000000000
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5 0.1042 0.1302 0.0260 111101110000000000000000
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6 0.1302 0.1562 0.0260 111111110000000000000000
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7 0.1562 0.1823 0.0260 111111110000000000000000
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8 0.1823 0.2083 0.0260 111111110000000000000000
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9 0.2083 0.2344 0.0260 111111110000000000000000
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10 0.2344 0.2604 0.0260 011111110000000000000000
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11 0.2604 0.2865 0.0260 000011110000000000000000
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12 0.2865 0.3125 0.0260 000011110000000000000000
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13 0.3125 0.3385 0.0260 000011110000000000000000
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14 0.3385 0.3646 0.0260 000011110000000000000000
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15 0.3646 0.3906 0.0260 000011110000000000000000
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16 0.3906 0.4167 0.0260 000011110000000000000000
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17 0.4167 0.4427 0.0260 000011110000000000000000
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18 0.4427 0.4688 0.0260 000011110000000000000000
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19 0.4688 0.4948 0.0260 000011110000000000000000
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20 0.4948 0.5208 0.0260 000011110111000000000000
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21 0.5208 0.5469 0.0260 000011111111000000000000
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22 0.5469 0.5729 0.0260 000011111111000000000000
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23 0.5729 0.5990 0.0260 000011111111000000000000
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24 0.5990 0.6250 0.0260 000011111111000000000000
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25 0.6250 0.6510 0.0260 000001111111000000000000
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26 0.6510 0.6771 0.0260 000000001111000000000000
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27 0.6771 0.7031 0.0260 000000001111000000000000
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28 0.7031 0.7292 0.0260 000000001111000000000000
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29 0.7292 0.7552 0.0260 000000001111000000000000
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30 0.7552 0.7812 0.0260 000000001111000000000000
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31 0.7812 0.8073 0.0260 000000001111000000000000
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32 0.8073 0.8333 0.0260 000000001111000000000000
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33 0.8333 0.8594 0.0260 000000001111000000000000
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34 0.8594 0.8854 0.0260 000000001111011100000000
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35 0.8854 0.9115 0.0260 000000001111111100000000
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36 0.9115 0.9375 0.0260 000000001111111100000000
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37 0.9375 0.9635 0.0260 000000001111111100000000
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38 0.9635 0.9896 0.0260 000000001111111100000000
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39 0.9896 1.0156 0.0260 000000000111111100000000
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40 1.0156 1.0417 0.0260 000000000000111100000000
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41 1.0417 1.0677 0.0260 000000000000111100000000
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42 1.0677 1.0938 0.0260 000000000000111100000000
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43 1.0938 1.1198 0.0260 000000000000111100000000
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44 1.1198 1.1458 0.0260 000000000000111100000000
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45 1.1458 1.1719 0.0260 000000000000111100000000
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46 1.1719 1.1979 0.0260 000000000000111100000000
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47 1.1979 1.2240 0.0260 000000000000111100000000
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48 1.2240 1.2500 0.0260 000000000000111101110000
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49 1.2500 1.2760 0.0260 000000000000111111110000
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50 1.2760 1.3021 0.0260 000000000000111111110000
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51 1.3021 1.3281 0.0260 000000000000111111110000
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52 1.3281 1.3542 0.0260 000000000000111111110000
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53 1.3542 1.3802 0.0260 000000000000011111110000
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54 1.3802 1.4062 0.0260 000000000000000011110000
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55 1.4062 1.4323 0.0260 000000000000000011110000
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56 1.4323 1.4583 0.0260 000000000000000011110000
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57 1.4583 1.4844 0.0260 000000000000000011110000
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58 1.4844 1.5104 0.0260 000000000000000011110000
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59 1.5104 1.5365 0.0260 000000000000000011110000
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60 1.5365 1.5625 0.0260 000000000000000011110000
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61 1.5625 1.5885 0.0260 000000000000000011110000
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62 1.5885 1.6146 0.0260 000000000000000011110000
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63 1.6146 1.6406 0.0260 000000000000000011110111
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64 1.6406 1.6667 0.0260 000000000000000011111111
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65 1.6667 1.6927 0.0260 000000000000000011111111
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66 1.6927 1.7188 0.0260 000000000000000011111111
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67 1.7188 1.7448 0.0260 000000000000000011111111
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68 1.7448 1.7708 0.0260 000000000000000001111111
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69 1.7708 1.7969 0.0260 000000000000000000001111
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70 1.7969 1.8229 0.0260 000000000000000000001111
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71 1.8229 1.8490 0.0260 000000000000000000001111
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72 1.8490 1.8750 0.0260 000000000000000000001111
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ngper, shell number = 293 41
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ngper, n2d = 293 40
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--- E-Ef = 3.0000000 k = 0.0000000 0.0000000
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--- ie = 1 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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0.1203350 -0.0000000 3.0000000
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0.3619106 0.0000000 3.0000000
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0.3620427 0.0000000 3.0000000
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-0.3813770 -0.0000000 3.0000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.1203350 0.0000000 3.0000000
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-0.3619106 0.0000000 3.0000000
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-0.3620427 0.0000000 3.0000000
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0.3813770 -0.0000000 3.0000000
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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 0.94099 0.01014
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1 --> 2 0.00795 0.04023
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1 --> 3 0.00000 0.00000
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1 --> 4 0.00046 0.00024
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Total T_j, R_j = 0.94940 0.05060
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2 --> 1 0.00795 0.04024
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2 --> 2 0.54483 0.39500
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2 --> 3 0.00001 0.00000
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2 --> 4 0.00735 0.00462
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Total T_j, R_j = 0.56014 0.43986
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3 --> 1 0.00000 0.00000
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3 --> 2 0.00001 0.00001
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3 --> 3 0.98618 0.01379
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3 --> 4 0.00000 0.00000
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Total T_j, R_j = 0.98619 0.01381
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4 --> 1 0.00046 0.00024
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4 --> 2 0.00735 0.00462
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4 --> 3 0.00000 0.00000
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4 --> 4 0.98250 0.00483
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Total T_j, R_j = 0.99031 0.00969
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E-Ef(ev), T(x2 spins) = 3.0000000 6.9720769
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Eigenchannel decomposition:
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# 1 3.00000 0.50522
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0.10008
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0.88877
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0.00003
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0.01112
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# 2 3.00000 0.98620
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0.00000
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0.00003
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0.99997
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0.00000
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# 3 3.00000 0.99562
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0.05227
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0.00233
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0.00000
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0.94540
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# 4 3.00000 0.99899
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0.84765
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0.10888
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0.00000
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0.04347
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--- E-Ef = 2.7000000 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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0.0494603 -0.0000000 2.7000000
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0.3443352 0.0000000 2.7000000
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0.3444734 0.0000000 2.7000000
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-0.3944490 -0.0000000 2.7000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.0494603 -0.0000000 2.7000000
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-0.3443352 0.0000000 2.7000000
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-0.3444734 0.0000000 2.7000000
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0.3944490 -0.0000000 2.7000000
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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 0.72603 0.23846
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1 --> 2 0.01175 0.02293
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1 --> 3 0.00000 0.00000
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1 --> 4 0.00030 0.00052
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Total T_j, R_j = 0.73809 0.26191
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2 --> 1 0.01175 0.02293
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2 --> 2 0.56193 0.39378
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2 --> 3 0.00002 0.00001
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2 --> 4 0.00620 0.00338
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Total T_j, R_j = 0.57990 0.42010
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3 --> 1 0.00000 0.00000
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3 --> 2 0.00002 0.00003
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3 --> 3 0.98114 0.01880
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3 --> 4 0.00000 0.00000
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Total T_j, R_j = 0.98117 0.01883
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4 --> 1 0.00030 0.00052
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4 --> 2 0.00620 0.00338
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4 --> 3 0.00000 0.00000
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4 --> 4 0.98721 0.00238
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Total T_j, R_j = 0.99371 0.00629
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E-Ef(ev), T(x2 spins) = 2.7000000 6.5857338
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Eigenchannel decomposition:
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# 1 2.70000 0.46823
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0.28493
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0.70736
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0.00005
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0.00765
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# 2 2.70000 0.84548
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0.71446
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0.28432
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0.00002
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0.00120
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# 3 2.70000 0.98120
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0.00000
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0.00007
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0.99993
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0.00000
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# 4 2.70000 0.99795
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0.00061
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0.00825
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0.00000
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0.99114
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--- E-Ef = 2.5000000 k = 0.0000000 0.0000000
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--- ie = 3 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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0.3322518 0.0000000 2.5000000
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0.3322518 0.0000000 2.5000000
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-0.4032130 -0.0000000 2.5000000
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Left moving states:
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k1(2pi/a) k2(2pi/a) E-Ef (eV)
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-0.3321090 0.0000000 2.5000000
|
|
-0.3322518 0.0000000 2.5000000
|
|
0.4032130 -0.0000000 2.5000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.52525 0.46467
|
|
1 --> 2 0.00007 0.00002
|
|
1 --> 3 0.00609 0.00390
|
|
Total T_j, R_j = 0.53141 0.46859
|
|
|
|
2 --> 1 0.00007 0.00010
|
|
2 --> 2 0.97755 0.02227
|
|
2 --> 3 0.00000 0.00000
|
|
Total T_j, R_j = 0.97763 0.02237
|
|
|
|
3 --> 1 0.00609 0.00390
|
|
3 --> 2 0.00000 0.00000
|
|
3 --> 3 0.98880 0.00121
|
|
Total T_j, R_j = 0.99489 0.00511
|
|
|
|
E-Ef(ev), T(x2 spins) = 2.5000000 5.0078621
|
|
Eigenchannel decomposition:
|
|
# 1 2.50000 0.52719
|
|
0.99103
|
|
0.00021
|
|
0.00876
|
|
# 2 2.50000 0.97772
|
|
0.00021
|
|
0.99979
|
|
0.00000
|
|
# 3 2.50000 0.99903
|
|
0.00876
|
|
0.00000
|
|
0.99124
|
|
--- E-Ef = 1.6000000 k = 0.0000000 0.0000000
|
|
--- ie = 4 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2703759 0.0000000 1.6000000
|
|
0.2705500 0.0000000 1.6000000
|
|
-0.4454518 -0.0000000 1.6000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2703759 0.0000000 1.6000000
|
|
-0.2705500 0.0000000 1.6000000
|
|
0.4454518 -0.0000000 1.6000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.45359 0.53836
|
|
1 --> 2 0.00000 0.00000
|
|
1 --> 3 0.00313 0.00491
|
|
Total T_j, R_j = 0.45673 0.54327
|
|
|
|
2 --> 1 0.00000 0.00000
|
|
2 --> 2 0.97084 0.02915
|
|
2 --> 3 0.00000 0.00000
|
|
Total T_j, R_j = 0.97085 0.02915
|
|
|
|
3 --> 1 0.00313 0.00491
|
|
3 --> 2 0.00000 0.00000
|
|
3 --> 3 0.98668 0.00528
|
|
Total T_j, R_j = 0.98981 0.01019
|
|
|
|
E-Ef(ev), T(x2 spins) = 1.6000000 4.8347794
|
|
Eigenchannel decomposition:
|
|
# 1 1.60000 0.45255
|
|
0.99228
|
|
0.00001
|
|
0.00771
|
|
# 2 1.60000 0.97085
|
|
0.00001
|
|
0.99999
|
|
0.00000
|
|
# 3 1.60000 0.99399
|
|
0.00771
|
|
0.00000
|
|
0.99229
|
|
--- E-Ef = 1.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 5 ik = 1
|
|
Nchannels of the left tip = 3
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2198056 0.0000000 1.0000000
|
|
0.2200193 0.0000000 1.0000000
|
|
-0.4901348 -0.0000000 1.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2198056 0.0000000 1.0000000
|
|
-0.2200193 0.0000000 1.0000000
|
|
0.4901348 0.0000000 1.0000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.40506 0.58627
|
|
1 --> 2 0.00000 0.00000
|
|
1 --> 3 0.00046 0.00820
|
|
Total T_j, R_j = 0.40552 0.59448
|
|
|
|
2 --> 1 0.00000 0.00000
|
|
2 --> 2 0.98770 0.01230
|
|
2 --> 3 0.00000 0.00000
|
|
Total T_j, R_j = 0.98770 0.01230
|
|
|
|
3 --> 1 0.00046 0.00820
|
|
3 --> 2 0.00000 0.00000
|
|
3 --> 3 0.61494 0.37640
|
|
Total T_j, R_j = 0.61540 0.38460
|
|
|
|
E-Ef(ev), T(x2 spins) = 1.0000000 4.0172484
|
|
Eigenchannel decomposition:
|
|
# 1 1.00000 0.40458
|
|
0.99556
|
|
0.00000
|
|
0.00444
|
|
# 2 1.00000 0.61634
|
|
0.00444
|
|
0.00000
|
|
0.99556
|
|
# 3 1.00000 0.98770
|
|
0.00000
|
|
1.00000
|
|
0.00000
|
|
--- E-Ef = 0.9000000 k = 0.0000000 0.0000000
|
|
--- ie = 6 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2101974 0.0000000 0.9000000
|
|
0.2104208 0.0000000 0.9000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2101974 0.0000000 0.9000000
|
|
-0.2104208 0.0000000 0.9000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.41356 0.58644
|
|
1 --> 2 0.00000 0.00000
|
|
Total T_j, R_j = 0.41356 0.58644
|
|
|
|
2 --> 1 0.00000 0.00000
|
|
2 --> 2 0.99161 0.00839
|
|
Total T_j, R_j = 0.99161 0.00839
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.9000000 2.8103457
|
|
Eigenchannel decomposition:
|
|
# 1 0.90000 0.41356
|
|
1.00000
|
|
0.00000
|
|
# 2 0.90000 0.99161
|
|
0.00000
|
|
1.00000
|
|
--- E-Ef = 0.1000000 k = 0.0000000 0.0000000
|
|
--- ie = 7 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1054799 0.0000000 0.1000000
|
|
0.1059237 0.0000000 0.1000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1054799 0.0000000 0.1000000
|
|
-0.1059237 0.0000000 0.1000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.23537 0.76463
|
|
1 --> 2 0.00000 0.00000
|
|
Total T_j, R_j = 0.23537 0.76463
|
|
|
|
2 --> 1 0.00000 0.00000
|
|
2 --> 2 0.99981 0.00019
|
|
Total T_j, R_j = 0.99981 0.00019
|
|
|
|
E-Ef(ev), T(x2 spins) = 0.1000000 2.4703616
|
|
Eigenchannel decomposition:
|
|
# 1 0.10000 0.23537
|
|
1.00000
|
|
0.00000
|
|
# 2 0.10000 0.99981
|
|
0.00000
|
|
1.00000
|
|
--- E-Ef = -0.1000000 k = 0.0000000 0.0000000
|
|
--- ie = 8 ik = 1
|
|
Nchannels of the left tip = 2
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0534797 0.0000000 -0.1000000
|
|
0.0543494 0.0000000 -0.1000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0534797 0.0000000 -0.1000000
|
|
-0.0543494 0.0000000 -0.1000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.07339 0.92660
|
|
1 --> 2 0.00000 0.00000
|
|
Total T_j, R_j = 0.07340 0.92660
|
|
|
|
2 --> 1 0.00000 0.00000
|
|
2 --> 2 0.87505 0.12495
|
|
Total T_j, R_j = 0.87505 0.12495
|
|
|
|
E-Ef(ev), T(x2 spins) = -0.1000000 1.8968976
|
|
Eigenchannel decomposition:
|
|
# 1 -0.10000 0.07339
|
|
1.00000
|
|
0.00000
|
|
# 2 -0.10000 0.87505
|
|
0.00000
|
|
1.00000
|
|
--- E-Ef = -0.2500000 k = 0.0000000 0.0000000
|
|
--- ie = 9 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)
|
|
|
|
to transmit
|
|
E-Ef(ev), T = -0.2500000 0.0000000
|
|
--- E-Ef = -1.1500000 k = 0.0000000 0.0000000
|
|
--- ie = 10 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)
|
|
|
|
to transmit
|
|
E-Ef(ev), T = -1.1500000 0.0000000
|
|
--- E-Ef = -1.4500000 k = 0.0000000 0.0000000
|
|
--- ie = 11 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4647354 0.0000000 -1.4500000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4647354 0.0000000 -1.4500000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.15808 0.84192
|
|
Total T_j, R_j = 0.15808 0.84192
|
|
|
|
E-Ef(ev), T(x2 spins) = -1.4500000 0.3161512
|
|
Eigenchannel decomposition:
|
|
# 1 -1.45000 0.15808
|
|
1.00000
|
|
--- E-Ef = -1.9000000 k = 0.0000000 0.0000000
|
|
--- ie = 12 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.4349126 0.0000000 -1.9000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.4349126 0.0000000 -1.9000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.00016 0.99984
|
|
Total T_j, R_j = 0.00016 0.99984
|
|
|
|
E-Ef(ev), T(x2 spins) = -1.9000000 0.0003204
|
|
Eigenchannel decomposition:
|
|
# 1 -1.90000 0.00016
|
|
1.00000
|
|
--- E-Ef = -3.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 13 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3708942 0.0000000 -3.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3708942 0.0000000 -3.0000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.42193 0.57807
|
|
Total T_j, R_j = 0.42193 0.57807
|
|
|
|
E-Ef(ev), T(x2 spins) = -3.0000000 0.8438522
|
|
Eigenchannel decomposition:
|
|
# 1 -3.00000 0.42193
|
|
1.00000
|
|
--- E-Ef = -4.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 14 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.3084308 0.0000000 -4.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.3084308 0.0000000 -4.0000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.52427 0.47573
|
|
Total T_j, R_j = 0.52427 0.47573
|
|
|
|
E-Ef(ev), T(x2 spins) = -4.0000000 1.0485360
|
|
Eigenchannel decomposition:
|
|
# 1 -4.00000 0.52427
|
|
1.00000
|
|
--- E-Ef = -5.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 15 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.2334330 0.0000000 -5.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.2334330 0.0000000 -5.0000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.49550 0.50450
|
|
Total T_j, R_j = 0.49550 0.50450
|
|
|
|
E-Ef(ev), T(x2 spins) = -5.0000000 0.9910099
|
|
Eigenchannel decomposition:
|
|
# 1 -5.00000 0.49550
|
|
1.00000
|
|
--- E-Ef = -6.0000000 k = 0.0000000 0.0000000
|
|
--- ie = 16 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.1226841 0.0000000 -6.0000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.1226841 0.0000000 -6.0000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.39223 0.60777
|
|
Total T_j, R_j = 0.39223 0.60777
|
|
|
|
E-Ef(ev), T(x2 spins) = -6.0000000 0.7844537
|
|
Eigenchannel decomposition:
|
|
# 1 -6.00000 0.39223
|
|
1.00000
|
|
--- E-Ef = -6.2000000 k = 0.0000000 0.0000000
|
|
--- ie = 17 ik = 1
|
|
Nchannels of the left tip = 1
|
|
Right moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
0.0853460 0.0000000 -6.2000000
|
|
Left moving states:
|
|
k1(2pi/a) k2(2pi/a) E-Ef (eV)
|
|
-0.0853460 0.0000000 -6.2000000
|
|
|
|
to transmit
|
|
Band j to band i transmissions and reflections:
|
|
j i |T_ij|^2 |R_ij|^2
|
|
|
|
1 --> 1 0.27456 0.72544
|
|
Total T_j, R_j = 0.27456 0.72544
|
|
|
|
E-Ef(ev), T(x2 spins) = -6.2000000 0.5491256
|
|
Eigenchannel decomposition:
|
|
# 1 -6.20000 0.27456
|
|
1.00000
|
|
--- E-Ef = -6.4500000 k = 0.0000000 0.0000000
|
|
--- ie = 18 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)
|
|
|
|
to transmit
|
|
E-Ef(ev), T = -6.4500000 0.0000000
|
|
T_tot 3.00000 0.69721E+01
|
|
T_tot 2.70000 0.65857E+01
|
|
T_tot 2.50000 0.50079E+01
|
|
T_tot 1.60000 0.48348E+01
|
|
T_tot 1.00000 0.40172E+01
|
|
T_tot 0.90000 0.28103E+01
|
|
T_tot 0.10000 0.24704E+01
|
|
T_tot -0.10000 0.18969E+01
|
|
T_tot -0.25000 0.00000E+00
|
|
T_tot -1.15000 0.00000E+00
|
|
T_tot -1.45000 0.31615E+00
|
|
T_tot -1.90000 0.32040E-03
|
|
T_tot -3.00000 0.84385E+00
|
|
T_tot -4.00000 0.10485E+01
|
|
T_tot -5.00000 0.99101E+00
|
|
T_tot -6.00000 0.78445E+00
|
|
T_tot -6.20000 0.54913E+00
|
|
T_tot -6.45000 0.00000E+00
|
|
|
|
PWCOND : 4.39s CPU 4.45s WALL
|
|
|
|
init : 0.47s CPU 0.51s WALL ( 1 calls)
|
|
poten : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
local : 1.44s CPU 1.45s WALL ( 1 calls)
|
|
|
|
scatter_forw : 2.28s CPU 2.30s WALL ( 36 calls)
|
|
|
|
compbs : 0.15s CPU 0.15s WALL ( 18 calls)
|
|
compbs_2 : 0.12s CPU 0.12s WALL ( 18 calls)
|
|
|