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