Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:49: 1 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/AuwireU.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): 1.702E-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 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 Reading data from directory: /scratch/scitas/nvarini/espresso_trunk_svn/tempdir/AuwireU_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): 3.493E-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 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Au 2 3.0000 0.0000 0.0000 0.0000 ----- 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) 0.3159740 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3159740 0.0000000 1.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.53292 0.46708 Total T_j, R_j = 0.53292 0.46708 E-Ef(ev), T(x2 spins) = 1.0000000 1.0658307 Eigenchannel decomposition: # 1 1.00000 0.53292 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) 0.2980285 0.0000000 0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2980285 0.0000000 0.7000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.35221 0.64779 Total T_j, R_j = 0.35221 0.64779 E-Ef(ev), T(x2 spins) = 0.7000000 0.7044211 Eigenchannel decomposition: # 1 0.70000 0.35221 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) 0.2839994 0.0000000 0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2839994 0.0000000 0.5000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.13259 0.86741 Total T_j, R_j = 0.13259 0.86741 E-Ef(ev), T(x2 spins) = 0.5000000 0.2651774 Eigenchannel decomposition: # 1 0.50000 0.13259 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) 0.2676879 0.0000000 0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2676879 0.0000000 0.3000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.00581 0.99419 Total T_j, R_j = 0.00581 0.99419 E-Ef(ev), T(x2 spins) = 0.3000000 0.0116104 Eigenchannel decomposition: # 1 0.30000 0.00581 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) 0.2584680 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2584680 0.0000000 0.2000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.11937 0.88063 Total T_j, R_j = 0.11937 0.88063 E-Ef(ev), T(x2 spins) = 0.2000000 0.2387425 Eigenchannel decomposition: # 1 0.20000 0.11937 1.00000 --- E-Ef = 0.1500000 k = 0.0000000 0.0000000 --- ie = 6 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2535512 0.0000000 0.1500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2535512 0.0000000 0.1500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.21972 0.78028 Total T_j, R_j = 0.21972 0.78028 E-Ef(ev), T(x2 spins) = 0.1500000 0.4394417 Eigenchannel decomposition: # 1 0.15000 0.21972 1.00000 --- E-Ef = 0.1000000 k = 0.0000000 0.0000000 --- ie = 7 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2484129 0.0000000 0.1000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2484129 -0.0000000 0.1000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.33179 0.66821 Total T_j, R_j = 0.33179 0.66821 E-Ef(ev), T(x2 spins) = 0.1000000 0.6635788 Eigenchannel decomposition: # 1 0.10000 0.33179 1.00000 --- E-Ef = 0.0500000 k = 0.0000000 0.0000000 --- ie = 8 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2430399 0.0000000 0.0500000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2430399 -0.0000000 0.0500000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.44360 0.55640 Total T_j, R_j = 0.44360 0.55640 E-Ef(ev), T(x2 spins) = 0.0500000 0.8872031 Eigenchannel decomposition: # 1 0.05000 0.44360 1.00000 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 9 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2374184 0.0000000 0.0000000 0.4617709 -0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2374184 -0.0000000 0.0000000 -0.4617709 -0.0000000 0.0000000 to transmit 1 1 1.0008397 1 2 0.0025576 2 1 0.0025576 2 2 0.9991695 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.50156 0.41333 1 --> 2 0.01369 0.07225 Total T_j, R_j = 0.51525 0.48559 2 --> 1 0.01344 0.07083 2 --> 2 0.00022 0.91467 Total T_j, R_j = 0.01367 0.98550 E-Ef(ev), T(x2 spins) = 0.0000000 1.0578328 Eigenchannel decomposition: # 1 0.00000 0.00002 0.02580 0.97420 # 2 0.00000 0.52890 0.97420 0.02580 --- 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) -0.0621049 0.0000000 -0.2000000 -0.0621049 0.0000000 -0.2000000 0.2121278 -0.0000000 -0.2000000 0.4104435 -0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0621049 0.0000000 -0.2000000 0.0621049 0.0000000 -0.2000000 -0.2121278 -0.0000000 -0.2000000 -0.4104435 -0.0000000 -0.2000000 to transmit 2 2 1.0001917 2 3 0.0005381 2 4 0.0008860 3 2 0.0005381 3 3 1.0008640 3 4 0.0020591 4 2 0.0008860 4 3 0.0020591 4 4 0.9989530 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.00995 0.02327 1 --> 2 0.00002 0.96633 1 --> 3 0.00022 0.00017 1 --> 4 0.00002 0.00002 Total T_j, R_j = 0.01022 0.98979 2 --> 1 0.00002 0.87256 2 --> 2 0.02099 0.02307 2 --> 3 0.04217 0.03263 2 --> 4 0.00438 0.00437 Total T_j, R_j = 0.06757 0.93263 3 --> 1 0.00022 0.03240 3 --> 2 0.04212 0.00024 3 --> 3 0.53833 0.21365 3 --> 4 0.03440 0.13950 Total T_j, R_j = 0.61507 0.38579 4 --> 1 0.00002 0.00425 4 --> 2 0.00432 0.00003 4 --> 3 0.03403 0.13795 4 --> 4 0.00080 0.81755 Total T_j, R_j = 0.03917 0.95978 E-Ef(ev), T(x2 spins) = -0.2000000 1.4640531 Eigenchannel decomposition: # 1 -0.20000 0.00040 0.00007 0.01359 0.05475 0.93159 # 2 -0.20000 0.00991 0.99481 0.00519 0.00000 0.00000 # 3 -0.20000 0.03142 0.00483 0.92554 0.05684 0.01279 # 4 -0.20000 0.69029 0.00029 0.05568 0.88841 0.05562 --- 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) -0.0773964 0.0000000 -0.3000000 -0.0773964 0.0000000 -0.3000000 0.1975222 -0.0000000 -0.3000000 0.3944788 -0.0000000 -0.3000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0773964 0.0000000 -0.3000000 0.0773964 0.0000000 -0.3000000 -0.1975222 -0.0000000 -0.3000000 -0.3944788 -0.0000000 -0.3000000 to transmit 1 4 0.0001304 2 2 1.0001982 2 3 0.0005598 2 4 0.0009716 3 2 0.0005598 3 3 1.0005706 3 4 0.0015096 4 1 0.0001304 4 2 0.0009716 4 3 0.0015096 4 4 0.9992345 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.01779 0.07876 1 --> 2 0.00008 0.90190 1 --> 3 0.00073 0.00056 1 --> 4 0.00009 0.00009 Total T_j, R_j = 0.01869 0.98132 2 --> 1 0.00008 0.80885 2 --> 2 0.03139 0.07800 2 --> 3 0.04058 0.03085 2 --> 4 0.00522 0.00523 Total T_j, R_j = 0.07727 0.92293 3 --> 1 0.00073 0.03043 3 --> 2 0.04054 0.00080 3 --> 3 0.54027 0.19397 3 --> 4 0.03992 0.15391 Total T_j, R_j = 0.62146 0.37911 4 --> 1 0.00009 0.00507 4 --> 2 0.00516 0.00013 4 --> 3 0.03966 0.15282 4 --> 4 0.00066 0.79564 Total T_j, R_j = 0.04557 0.95366 E-Ef(ev), T(x2 spins) = -0.3000000 1.5259775 Eigenchannel decomposition: # 1 -0.30000 0.00091 0.00025 0.01377 0.06214 0.92385 # 2 -0.30000 0.01761 0.98230 0.01770 0.00000 0.00000 # 3 -0.30000 0.04438 0.01652 0.91675 0.05365 0.01309 # 4 -0.30000 0.70008 0.00093 0.05179 0.88422 0.06306 --- 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) -0.1028731 0.0000000 -0.5000000 -0.1028731 0.0000000 -0.5000000 0.1631117 -0.0000000 -0.5000000 0.3695779 -0.0000000 -0.5000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1028731 0.0000000 -0.5000000 0.1028731 0.0000000 -0.5000000 -0.1631117 -0.0000000 -0.5000000 -0.3695779 -0.0000000 -0.5000000 to transmit 1 3 0.0001539 1 4 0.0002620 2 2 1.0001657 2 3 0.0005492 2 4 0.0009349 3 1 0.0001539 3 2 0.0005492 3 3 0.9998556 3 4 0.0004710 4 1 0.0002620 4 2 0.0009349 4 3 0.0004710 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.04248 0.29657 1 --> 2 0.00029 0.65507 1 --> 3 0.00271 0.00207 1 --> 4 0.00040 0.00042 Total T_j, R_j = 0.04588 0.95413 2 --> 1 0.00029 0.57953 2 --> 2 0.05550 0.29350 2 --> 3 0.03447 0.02637 2 --> 4 0.00514 0.00536 Total T_j, R_j = 0.09540 0.90477 3 --> 1 0.00271 0.02526 3 --> 2 0.03444 0.00300 3 --> 3 0.50693 0.21882 3 --> 4 0.04317 0.16553 Total T_j, R_j = 0.58725 0.41261 4 --> 1 0.00040 0.00507 4 --> 2 0.00511 0.00060 4 --> 3 0.04326 0.16553 4 --> 4 0.00037 0.77963 Total T_j, R_j = 0.04914 0.95082 E-Ef(ev), T(x2 spins) = -0.5000000 1.5553279 Eigenchannel decomposition: # 1 -0.50000 0.00394 0.00107 0.01358 0.06444 0.92092 # 2 -0.50000 0.04166 0.92716 0.07284 0.00000 0.00000 # 3 -0.50000 0.07365 0.06841 0.87079 0.04959 0.01122 # 4 -0.50000 0.65842 0.00336 0.04280 0.88597 0.06787 --- 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) 0.1175885 -0.0000000 -0.7000000 -0.1250663 0.0000000 -0.7000000 -0.1250663 0.0000000 -0.7000000 0.3501879 -0.0000000 -0.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1175885 -0.0000000 -0.7000000 0.1250663 0.0000000 -0.7000000 0.1250663 0.0000000 -0.7000000 -0.3501879 -0.0000000 -0.7000000 to transmit 1 1 0.9998203 1 2 0.0001927 1 3 0.0004535 1 4 0.0004327 2 1 0.0001927 2 4 0.0002437 3 1 0.0004535 3 3 1.0001159 3 4 0.0005734 4 1 0.0004327 4 2 0.0002437 4 3 0.0005734 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.41561 0.28957 1 --> 2 0.00536 0.02370 1 --> 3 0.02967 0.00631 1 --> 4 0.06293 0.16666 Total T_j, R_j = 0.51357 0.48625 2 --> 1 0.00536 0.00462 2 --> 2 0.08433 0.52033 2 --> 3 0.00061 0.38318 2 --> 4 0.00077 0.00081 Total T_j, R_j = 0.09108 0.90894 3 --> 1 0.02970 0.02556 3 --> 2 0.00061 0.33080 3 --> 3 0.08906 0.51561 3 --> 4 0.00427 0.00450 Total T_j, R_j = 0.12364 0.87648 4 --> 1 0.06284 0.16693 4 --> 2 0.00077 0.00414 4 --> 3 0.00425 0.00110 4 --> 4 0.01695 0.74305 Total T_j, R_j = 0.08482 0.91523 E-Ef(ev), T(x2 spins) = -0.7000000 1.6262089 Eigenchannel decomposition: # 1 -0.70000 0.01325 0.10917 0.00247 0.01367 0.87469 # 2 -0.70000 0.08390 0.00000 0.84699 0.15301 0.00000 # 3 -0.70000 0.11177 0.05300 0.14413 0.79782 0.00505 # 4 -0.70000 0.60418 0.83783 0.00641 0.03550 0.12027 --- 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) 0.0858790 -0.0000000 -0.8000000 -0.1354963 0.0000000 -0.8000000 -0.1354963 0.0000000 -0.8000000 0.3418256 -0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0858790 -0.0000000 -0.8000000 0.1354963 0.0000000 -0.8000000 0.1354963 0.0000000 -0.8000000 -0.3418256 -0.0000000 -0.8000000 to transmit 1 1 1.0004300 1 2 0.0001936 1 3 0.0003925 1 4 0.0003885 2 1 0.0001936 2 4 0.0001182 3 1 0.0003925 3 3 1.0001110 3 4 0.0002395 4 1 0.0003885 4 2 0.0001182 4 3 0.0002395 4 4 0.9994354 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.33400 0.32648 1 --> 2 0.00697 0.02482 1 --> 3 0.02862 0.00867 1 --> 4 0.09862 0.17224 Total T_j, R_j = 0.46822 0.53221 2 --> 1 0.00697 0.00658 2 --> 2 0.11298 0.59509 2 --> 3 0.00098 0.27474 2 --> 4 0.00139 0.00129 Total T_j, R_j = 0.12233 0.87770 3 --> 1 0.02865 0.02704 3 --> 2 0.00098 0.23218 3 --> 3 0.11010 0.59016 3 --> 4 0.00571 0.00530 Total T_j, R_j = 0.14544 0.85467 4 --> 1 0.09794 0.17191 4 --> 2 0.00138 0.00484 4 --> 3 0.00566 0.00169 4 --> 4 0.05942 0.65659 Total T_j, R_j = 0.16441 0.83503 E-Ef(ev), T(x2 spins) = -0.8000000 1.8007761 Eigenchannel decomposition: # 1 -0.80000 0.01859 0.22030 0.00358 0.01471 0.76141 # 2 -0.80000 0.11489 0.00000 0.80423 0.19577 0.00000 # 3 -0.80000 0.13381 0.05909 0.18389 0.75542 0.00159 # 4 -0.80000 0.63309 0.72061 0.00830 0.03409 0.23700 --- E-Ef = -0.9000000 k = 0.0000000 0.0000000 --- ie = 15 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0302370 -0.0000000 -0.9000000 -0.1456399 0.0000000 -0.9000000 -0.1456399 0.0000000 -0.9000000 0.3341186 -0.0000000 -0.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0302370 -0.0000000 -0.9000000 0.1456399 0.0000000 -0.9000000 0.1456399 0.0000000 -0.9000000 -0.3341186 -0.0000000 -0.9000000 to transmit 1 1 1.0013854 1 2 0.0003306 1 3 0.0005974 1 4 0.0006201 2 1 0.0003306 2 3 0.0001416 2 4 0.0001909 3 1 0.0005974 3 2 0.0001416 3 3 1.0002559 3 4 0.0003449 4 1 0.0006201 4 2 0.0001909 4 3 0.0003449 4 4 0.9982898 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.12328 0.50855 1 --> 2 0.00776 0.02363 1 --> 3 0.02534 0.01009 1 --> 4 0.13768 0.16505 Total T_j, R_j = 0.29406 0.70732 2 --> 1 0.00777 0.00792 2 --> 2 0.14307 0.63318 2 --> 3 0.00211 0.19496 2 --> 4 0.00600 0.00507 Total T_j, R_j = 0.15894 0.84114 3 --> 1 0.02536 0.02586 3 --> 2 0.00211 0.15941 3 --> 3 0.12315 0.62824 3 --> 4 0.01958 0.01655 Total T_j, R_j = 0.17020 0.83006 4 --> 1 0.13618 0.16370 4 --> 2 0.00592 0.01498 4 --> 3 0.01932 0.00640 4 --> 4 0.24750 0.40428 Total T_j, R_j = 0.40892 0.58937 E-Ef(ev), T(x2 spins) = -0.9000000 2.0642429 Eigenchannel decomposition: # 1 -0.90000 0.01119 0.54320 0.00529 0.01726 0.43425 # 2 -0.90000 0.14517 0.07236 0.21576 0.70445 0.00744 # 3 -0.90000 0.15397 0.00000 0.76553 0.23447 0.00000 # 4 -0.90000 0.72179 0.38444 0.01342 0.04383 0.55831 --- E-Ef = -1.0000000 k = 0.0000000 0.0000000 --- ie = 16 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1555764 0.0000000 -1.0000000 -0.1555764 0.0000000 -1.0000000 0.3269425 -0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1555764 0.0000000 -1.0000000 0.1555764 0.0000000 -1.0000000 -0.3269425 -0.0000000 -1.0000000 to transmit 1 1 1.0001573 1 2 0.0002590 1 3 0.0006913 2 1 0.0002590 2 2 1.0004265 2 3 0.0011384 3 1 0.0006913 3 2 0.0011384 3 3 0.9994197 Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 0.20974 0.61206 1 --> 2 0.00546 0.14716 1 --> 3 0.01181 0.01392 Total T_j, R_j = 0.22702 0.77314 2 --> 1 0.00546 0.08945 2 --> 2 0.23293 0.60279 2 --> 3 0.03204 0.03775 Total T_j, R_j = 0.27044 0.72998 3 --> 1 0.01168 0.03401 3 --> 2 0.03167 0.01700 3 --> 3 0.01654 0.88852 Total T_j, R_j = 0.05989 0.93953 E-Ef(ev), T(x2 spins) = -1.0000000 1.1147040 Eigenchannel decomposition: # 1 -1.00000 0.00182 0.04443 0.12051 0.83506 # 2 -1.00000 0.20166 0.73062 0.26938 0.00000 # 3 -1.00000 0.35387 0.22495 0.61011 0.16494 T_tot 1.00000 0.10658E+01 T_tot 0.70000 0.70442E+00 T_tot 0.50000 0.26518E+00 T_tot 0.30000 0.11610E-01 T_tot 0.20000 0.23874E+00 T_tot 0.15000 0.43944E+00 T_tot 0.10000 0.66358E+00 T_tot 0.05000 0.88720E+00 T_tot 0.00000 0.10578E+01 T_tot -0.20000 0.14641E+01 T_tot -0.30000 0.15260E+01 T_tot -0.50000 0.15553E+01 T_tot -0.70000 0.16262E+01 T_tot -0.80000 0.18008E+01 T_tot -0.90000 0.20642E+01 T_tot -1.00000 0.11147E+01 PWCOND : 1m58.60s CPU 2m 0.22s WALL init : 3.26s CPU 4.86s WALL ( 1 calls) poten : 0.02s CPU 0.03s WALL ( 2 calls) local : 8.84s CPU 8.85s WALL ( 1 calls) scatter_forw : 98.49s CPU 98.47s WALL ( 32 calls) compbs : 7.14s CPU 7.14s WALL ( 16 calls) compbs_2 : 5.51s CPU 5.51s WALL ( 16 calls)