Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:16:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Reading data from directory: /scratch/scitas/nvarini/espresso_trunk_svn/tempdir/alw.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1725 1137 373 20077 10919 2021 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 12.0000 a.u. the volume = 648.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 0.3750 (alat) number of atoms/cell = 1 number of atomic types = 1 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 0.3750 ) Cartesian axes site n. atom positions (alat units) 1 Al tau( 1)=( 0.0000 0.0000 0.3750 ) nr1s = 40 nr2s = 40 nr3s = 15 nr1sx = 40 nr2sx = 40 nr3sx = 15 nr1 = 48 nr2 = 48 nr3 = 18 nr1x = 48 nr2x = 48 nr3x = 18 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Al 1 0 0.2260 Al 2 1 0.2561 Reading data from directory: /scratch/scitas/nvarini/espresso_trunk_svn/tempdir/alh.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1725 1137 305 100451 54695 7637 ===== INPUT FILE containing the scat. region ===== GEOMETRY: lattice parameter (alat) = 12.0000 a.u. the volume = 3240.0000 (a.u.)^3 the cross section = 144.0000 (a.u.)^2 l of the unit cell = 1.8750 (alat) number of atoms/cell = 6 number of atomic types = 2 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.8750 ) Cartesian axes site n. atom positions (alat units) 1 Al tau( 1)=( 0.0000 0.0000 1.8750 ) 2 Al tau( 2)=( 0.0000 0.0000 0.3750 ) 3 Al tau( 3)=( -0.0278 0.0000 0.7554 ) 4 H tau( 4)=( 0.1927 0.0000 0.9375 ) 5 Al tau( 5)=( -0.0278 0.0000 1.1196 ) 6 Al tau( 6)=( 0.0000 0.0000 1.5000 ) nr1s = 40 nr2s = 40 nr3s = 72 nr1sx = 40 nr2sx = 40 nr3sx = 72 nr1 = 48 nr2 = 48 nr3 = 90 nr1x = 48 nr2x = 48 nr3x = 90 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Al 1 0 0.2260 Al 2 1 0.2561 ----- General information ----- --- T calc. with identical leads (ikind=1) --- nrx = 40 nry = 40 nz1 = 1 energy0 = 3.0E+00 denergy = 0.0E+00 nenergy = 18 ecut2d = 2.5E+01 ewind = 1.0E+00 epsproj = 1.0E-03 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left/right lead ----- nocros = 4 noins = 0 norb = 8 norbf = 24 nrz = 15 iorb type ibeta ang. mom. m position (alat) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0250 0.0250 11110000 2 0.0250 0.0500 0.0250 11110000 3 0.0500 0.0750 0.0250 11110000 4 0.0750 0.1000 0.0250 11110000 5 0.1000 0.1250 0.0250 11110111 6 0.1250 0.1500 0.0250 11111111 7 0.1500 0.1750 0.0250 11111111 8 0.1750 0.2000 0.0250 11111111 9 0.2000 0.2250 0.0250 11111111 10 0.2250 0.2500 0.0250 11111111 11 0.2500 0.2750 0.0250 01111111 12 0.2750 0.3000 0.0250 00001111 13 0.3000 0.3250 0.0250 00001111 14 0.3250 0.3500 0.0250 00001111 15 0.3500 0.3750 0.0250 00001111 ----- Information about scattering region ----- noins = 16 norb = 24 norbf = 24 nrz = 72 iorb type ibeta ang. mom. m position (alat) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 0 1 taunew( 5)=( 0.0000 0.0000 0.3750) 6 1 2 1 1 taunew( 6)=( 0.0000 0.0000 0.3750) 7 1 2 1 2 taunew( 7)=( 0.0000 0.0000 0.3750) 8 1 2 1 3 taunew( 8)=( 0.0000 0.0000 0.3750) 9 1 1 0 1 taunew( 9)=( -0.0278 0.0000 0.7554) 10 1 2 1 1 taunew( 10)=( -0.0278 0.0000 0.7554) 11 1 2 1 2 taunew( 11)=( -0.0278 0.0000 0.7554) 12 1 2 1 3 taunew( 12)=( -0.0278 0.0000 0.7554) 13 1 1 0 1 taunew( 13)=( -0.0278 0.0000 1.1196) 14 1 2 1 1 taunew( 14)=( -0.0278 0.0000 1.1196) 15 1 2 1 2 taunew( 15)=( -0.0278 0.0000 1.1196) 16 1 2 1 3 taunew( 16)=( -0.0278 0.0000 1.1196) 17 1 1 0 1 taunew( 17)=( 0.0000 0.0000 1.5000) 18 1 2 1 1 taunew( 18)=( 0.0000 0.0000 1.5000) 19 1 2 1 2 taunew( 19)=( 0.0000 0.0000 1.5000) 20 1 2 1 3 taunew( 20)=( 0.0000 0.0000 1.5000) 21 1 1 0 1 taunew( 21)=( 0.0000 0.0000 1.8750) 22 1 2 1 1 taunew( 22)=( 0.0000 0.0000 1.8750) 23 1 2 1 2 taunew( 23)=( 0.0000 0.0000 1.8750) 24 1 2 1 3 taunew( 24)=( 0.0000 0.0000 1.8750) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0260 0.0260 111100000000000000000000 2 0.0260 0.0521 0.0260 111100000000000000000000 3 0.0521 0.0781 0.0260 111100000000000000000000 4 0.0781 0.1042 0.0260 111100000000000000000000 5 0.1042 0.1302 0.0260 111101110000000000000000 6 0.1302 0.1562 0.0260 111111110000000000000000 7 0.1562 0.1823 0.0260 111111110000000000000000 8 0.1823 0.2083 0.0260 111111110000000000000000 9 0.2083 0.2344 0.0260 111111110000000000000000 10 0.2344 0.2604 0.0260 011111110000000000000000 11 0.2604 0.2865 0.0260 000011110000000000000000 12 0.2865 0.3125 0.0260 000011110000000000000000 13 0.3125 0.3385 0.0260 000011110000000000000000 14 0.3385 0.3646 0.0260 000011110000000000000000 15 0.3646 0.3906 0.0260 000011110000000000000000 16 0.3906 0.4167 0.0260 000011110000000000000000 17 0.4167 0.4427 0.0260 000011110000000000000000 18 0.4427 0.4688 0.0260 000011110000000000000000 19 0.4688 0.4948 0.0260 000011110000000000000000 20 0.4948 0.5208 0.0260 000011110111000000000000 21 0.5208 0.5469 0.0260 000011111111000000000000 22 0.5469 0.5729 0.0260 000011111111000000000000 23 0.5729 0.5990 0.0260 000011111111000000000000 24 0.5990 0.6250 0.0260 000011111111000000000000 25 0.6250 0.6510 0.0260 000001111111000000000000 26 0.6510 0.6771 0.0260 000000001111000000000000 27 0.6771 0.7031 0.0260 000000001111000000000000 28 0.7031 0.7292 0.0260 000000001111000000000000 29 0.7292 0.7552 0.0260 000000001111000000000000 30 0.7552 0.7812 0.0260 000000001111000000000000 31 0.7812 0.8073 0.0260 000000001111000000000000 32 0.8073 0.8333 0.0260 000000001111000000000000 33 0.8333 0.8594 0.0260 000000001111000000000000 34 0.8594 0.8854 0.0260 000000001111011100000000 35 0.8854 0.9115 0.0260 000000001111111100000000 36 0.9115 0.9375 0.0260 000000001111111100000000 37 0.9375 0.9635 0.0260 000000001111111100000000 38 0.9635 0.9896 0.0260 000000001111111100000000 39 0.9896 1.0156 0.0260 000000000111111100000000 40 1.0156 1.0417 0.0260 000000000000111100000000 41 1.0417 1.0677 0.0260 000000000000111100000000 42 1.0677 1.0938 0.0260 000000000000111100000000 43 1.0938 1.1198 0.0260 000000000000111100000000 44 1.1198 1.1458 0.0260 000000000000111100000000 45 1.1458 1.1719 0.0260 000000000000111100000000 46 1.1719 1.1979 0.0260 000000000000111100000000 47 1.1979 1.2240 0.0260 000000000000111100000000 48 1.2240 1.2500 0.0260 000000000000111101110000 49 1.2500 1.2760 0.0260 000000000000111111110000 50 1.2760 1.3021 0.0260 000000000000111111110000 51 1.3021 1.3281 0.0260 000000000000111111110000 52 1.3281 1.3542 0.0260 000000000000111111110000 53 1.3542 1.3802 0.0260 000000000000011111110000 54 1.3802 1.4062 0.0260 000000000000000011110000 55 1.4062 1.4323 0.0260 000000000000000011110000 56 1.4323 1.4583 0.0260 000000000000000011110000 57 1.4583 1.4844 0.0260 000000000000000011110000 58 1.4844 1.5104 0.0260 000000000000000011110000 59 1.5104 1.5365 0.0260 000000000000000011110000 60 1.5365 1.5625 0.0260 000000000000000011110000 61 1.5625 1.5885 0.0260 000000000000000011110000 62 1.5885 1.6146 0.0260 000000000000000011110000 63 1.6146 1.6406 0.0260 000000000000000011110111 64 1.6406 1.6667 0.0260 000000000000000011111111 65 1.6667 1.6927 0.0260 000000000000000011111111 66 1.6927 1.7188 0.0260 000000000000000011111111 67 1.7188 1.7448 0.0260 000000000000000011111111 68 1.7448 1.7708 0.0260 000000000000000001111111 69 1.7708 1.7969 0.0260 000000000000000000001111 70 1.7969 1.8229 0.0260 000000000000000000001111 71 1.8229 1.8490 0.0260 000000000000000000001111 72 1.8490 1.8750 0.0260 000000000000000000001111 ngper, shell number = 293 41 ngper, n2d = 293 40 --- E-Ef = 3.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1203350 -0.0000000 3.0000000 0.3619106 0.0000000 3.0000000 0.3620427 0.0000000 3.0000000 -0.3813770 -0.0000000 3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1203350 0.0000000 3.0000000 -0.3619106 0.0000000 3.0000000 -0.3620427 0.0000000 3.0000000 0.3813770 -0.0000000 3.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.94099 0.01014 1 --> 2 0.00795 0.04023 1 --> 3 0.00000 0.00000 1 --> 4 0.00046 0.00024 Total T_j, R_j = 0.94940 0.05060 2 --> 1 0.00795 0.04024 2 --> 2 0.54483 0.39500 2 --> 3 0.00001 0.00000 2 --> 4 0.00735 0.00462 Total T_j, R_j = 0.56014 0.43986 3 --> 1 0.00000 0.00000 3 --> 2 0.00001 0.00001 3 --> 3 0.98618 0.01379 3 --> 4 0.00000 0.00000 Total T_j, R_j = 0.98619 0.01381 4 --> 1 0.00046 0.00024 4 --> 2 0.00735 0.00462 4 --> 3 0.00000 0.00000 4 --> 4 0.98250 0.00483 Total T_j, R_j = 0.99031 0.00969 E-Ef(ev), T(x2 spins) = 3.0000000 6.9720769 Eigenchannel decomposition: # 1 3.00000 0.50522 0.10008 0.88877 0.00003 0.01112 # 2 3.00000 0.98620 0.00000 0.00003 0.99997 0.00000 # 3 3.00000 0.99562 0.05227 0.00233 0.00000 0.94540 # 4 3.00000 0.99899 0.84765 0.10888 0.00000 0.04347 --- E-Ef = 2.7000000 k = 0.0000000 0.0000000 --- ie = 2 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0494603 -0.0000000 2.7000000 0.3443352 0.0000000 2.7000000 0.3444734 0.0000000 2.7000000 -0.3944490 -0.0000000 2.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0494603 -0.0000000 2.7000000 -0.3443352 0.0000000 2.7000000 -0.3444734 0.0000000 2.7000000 0.3944490 -0.0000000 2.7000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.72603 0.23846 1 --> 2 0.01175 0.02293 1 --> 3 0.00000 0.00000 1 --> 4 0.00030 0.00052 Total T_j, R_j = 0.73809 0.26191 2 --> 1 0.01175 0.02293 2 --> 2 0.56193 0.39378 2 --> 3 0.00002 0.00001 2 --> 4 0.00620 0.00338 Total T_j, R_j = 0.57990 0.42010 3 --> 1 0.00000 0.00000 3 --> 2 0.00002 0.00003 3 --> 3 0.98114 0.01880 3 --> 4 0.00000 0.00000 Total T_j, R_j = 0.98117 0.01883 4 --> 1 0.00030 0.00052 4 --> 2 0.00620 0.00338 4 --> 3 0.00000 0.00000 4 --> 4 0.98721 0.00238 Total T_j, R_j = 0.99371 0.00629 E-Ef(ev), T(x2 spins) = 2.7000000 6.5857338 Eigenchannel decomposition: # 1 2.70000 0.46823 0.28493 0.70736 0.00005 0.00765 # 2 2.70000 0.84548 0.71446 0.28432 0.00002 0.00120 # 3 2.70000 0.98120 0.00000 0.00007 0.99993 0.00000 # 4 2.70000 0.99795 0.00061 0.00825 0.00000 0.99114 --- E-Ef = 2.5000000 k = 0.0000000 0.0000000 --- ie = 3 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3322518 0.0000000 2.5000000 0.3322518 0.0000000 2.5000000 -0.4032130 -0.0000000 2.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -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)