Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:44 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 681 681 241 5115 5115 1031 ===== 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 = 30 nr2s = 30 nr3s = 12 nr1sx = 30 nr2sx = 30 nr3sx = 12 nr1 = 30 nr2 = 30 nr3 = 12 nr1x = 30 nr2x = 30 nr3x = 12 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Al 1 0 0.2260 Al 2 1 0.2561 ----- General information ----- ----- Complex band structure calculation ----- nrx = 30 nry = 30 nz1 = 3 energy0 = 7.0E+00 denergy = -2.0E-01 nenergy = 71 ecut2d = 1.5E+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 lead ----- nocros = 4 noins = 0 norb = 8 norbf = 8 nrz = 12 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 0.0312 0.0312 11110000 2 0.0312 0.0625 0.0312 11110000 3 0.0625 0.0938 0.0312 11110000 4 0.0938 0.1250 0.0312 11110111 5 0.1250 0.1562 0.0312 11111111 6 0.1562 0.1875 0.0312 11111111 7 0.1875 0.2188 0.0312 11111111 8 0.2188 0.2500 0.0312 11111111 9 0.2500 0.2812 0.0312 01111111 10 0.2812 0.3125 0.0312 00001111 11 0.3125 0.3438 0.0312 00001111 12 0.3438 0.3750 0.0312 00001111 ngper, shell number = 177 27 ngper, n2d = 177 37 --- E-Ef = 7.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 8 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0316849 0.0000000 7.0000000 0.0316849 0.0000000 7.0000000 0.2308243 0.0000000 7.0000000 -0.2435757 -0.0000000 7.0000000 0.3501910 -0.0000000 7.0000000 0.4057709 -0.0000000 7.0000000 -0.4498729 -0.0000000 7.0000000 -0.4498729 -0.0000000 7.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0316849 0.0000000 7.0000000 -0.0316849 0.0000000 7.0000000 -0.2308243 -0.0000000 7.0000000 0.2435757 -0.0000000 7.0000000 -0.3501910 -0.0000000 7.0000000 -0.4057709 0.0000000 7.0000000 0.4498729 -0.0000000 7.0000000 0.4498729 -0.0000000 7.0000000 --- E-Ef = 6.8000000 k = 0.0000000 0.0000000 --- ie = 2 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2136120 0.0000000 6.8000000 -0.2532456 -0.0000000 6.8000000 0.3391444 -0.0000000 6.8000000 0.3949793 -0.0000000 6.8000000 -0.4576195 -0.0000000 6.8000000 -0.4576195 -0.0000000 6.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2136120 -0.0000000 6.8000000 0.2532456 -0.0000000 6.8000000 -0.3391444 -0.0000000 6.8000000 -0.3949793 0.0000000 6.8000000 0.4576195 -0.0000000 6.8000000 0.4576195 -0.0000000 6.8000000 --- E-Ef = 6.6000000 k = 0.0000000 0.0000000 --- ie = 3 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1949012 0.0000000 6.6000000 -0.2629505 -0.0000000 6.6000000 0.3277343 -0.0000000 6.6000000 0.3835924 -0.0000000 6.6000000 -0.4656073 -0.0000000 6.6000000 -0.4656073 -0.0000000 6.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1949012 -0.0000000 6.6000000 0.2629505 -0.0000000 6.6000000 -0.3277343 -0.0000000 6.6000000 -0.3835924 0.0000000 6.6000000 0.4656073 -0.0000000 6.6000000 0.4656073 -0.0000000 6.6000000 --- E-Ef = 6.4000000 k = 0.0000000 0.0000000 --- ie = 4 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1742081 0.0000000 6.4000000 -0.2730773 -0.0000000 6.4000000 0.3159203 -0.0000000 6.4000000 0.3713211 -0.0000000 6.4000000 -0.4739714 -0.0000000 6.4000000 -0.4739714 -0.0000000 6.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1742081 -0.0000000 6.4000000 0.2730773 -0.0000000 6.4000000 -0.3159203 -0.0000000 6.4000000 -0.3713210 0.0000000 6.4000000 0.4739714 -0.0000000 6.4000000 0.4739714 -0.0000000 6.4000000 --- E-Ef = 6.2000000 k = 0.0000000 0.0000000 --- ie = 5 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1507167 0.0000000 6.2000000 -0.2843329 -0.0000000 6.2000000 0.3036541 -0.0000000 6.2000000 0.3575127 -0.0000000 6.2000000 -0.4831229 -0.0000000 6.2000000 -0.4831229 -0.0000000 6.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1507167 -0.0000000 6.2000000 0.2843329 -0.0000000 6.2000000 -0.3036541 -0.0000000 6.2000000 -0.3575127 0.0000000 6.2000000 0.4831229 -0.0000000 6.2000000 0.4831229 -0.0000000 6.2000000 --- E-Ef = 6.0000000 k = 0.0000000 0.0000000 --- ie = 6 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1228302 0.0000000 6.0000000 0.2908778 -0.0000000 6.0000000 -0.2991037 -0.0000000 6.0000000 0.3398095 0.0000000 6.0000000 -0.4968219 -0.0000000 6.0000000 -0.4968219 -0.0000000 6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1228302 -0.0000000 6.0000000 -0.2908778 -0.0000000 6.0000000 0.2991037 -0.0000000 6.0000000 -0.3398095 0.0000000 6.0000000 0.4968219 0.0000000 6.0000000 0.4968219 0.0000000 6.0000000 --- E-Ef = 5.8000000 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) 0.0863901 0.0000000 5.8000000 0.2775200 -0.0000000 5.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0863901 -0.0000000 5.8000000 -0.2775200 -0.0000000 5.8000000 --- E-Ef = 5.6000000 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) 0.2634918 -0.0000000 5.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2634918 -0.0000000 5.6000000 --- E-Ef = 5.4000000 k = 0.0000000 0.0000000 --- ie = 9 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2486791 -0.0000000 5.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2486791 -0.0000000 5.4000000 --- E-Ef = 5.2000000 k = 0.0000000 0.0000000 --- ie = 10 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2329316 -0.0000000 5.2000000 0.4855148 0.0000000 5.2000000 0.4855148 0.0000000 5.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2329316 -0.0000000 5.2000000 -0.4855148 -0.0000000 5.2000000 -0.4855148 -0.0000000 5.2000000 --- E-Ef = 5.0000000 k = 0.0000000 0.0000000 --- ie = 11 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2160445 -0.0000000 5.0000000 0.4751228 0.0000000 5.0000000 0.4751228 0.0000000 5.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2160445 -0.0000000 5.0000000 -0.4751228 -0.0000000 5.0000000 -0.4751228 -0.0000000 5.0000000 --- E-Ef = 4.8000000 k = 0.0000000 0.0000000 --- ie = 12 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1977257 -0.0000000 4.8000000 0.4655388 0.0000000 4.8000000 0.4655388 0.0000000 4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1977257 -0.0000000 4.8000000 -0.4655389 -0.0000000 4.8000000 -0.4655389 -0.0000000 4.8000000 --- E-Ef = 4.6000000 k = 0.0000000 0.0000000 --- ie = 13 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1775319 -0.0000000 4.6000000 0.4561223 0.0000000 4.6000000 0.4561223 0.0000000 4.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1775319 -0.0000000 4.6000000 -0.4561223 -0.0000000 4.6000000 -0.4561223 -0.0000000 4.6000000 --- E-Ef = 4.4000000 k = 0.0000000 0.0000000 --- ie = 14 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1547302 -0.0000000 4.4000000 0.4466877 0.0000000 4.4000000 0.4466877 0.0000000 4.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1547302 -0.0000000 4.4000000 -0.4466877 -0.0000000 4.4000000 -0.4466877 -0.0000000 4.4000000 --- E-Ef = 4.2000000 k = 0.0000000 0.0000000 --- ie = 15 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1279333 -0.0000000 4.2000000 0.4371527 0.0000000 4.2000000 0.4371527 0.0000000 4.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1279333 -0.0000000 4.2000000 -0.4371527 -0.0000000 4.2000000 -0.4371527 -0.0000000 4.2000000 --- E-Ef = 4.0000000 k = 0.0000000 0.0000000 --- ie = 16 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0937758 -0.0000000 4.0000000 0.2651662 0.0000000 4.0000000 -0.3207231 -0.0000000 4.0000000 0.4274702 0.0000000 4.0000000 0.4274702 0.0000000 4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0937758 -0.0000000 4.0000000 -0.2651662 0.0000000 4.0000000 0.3207231 -0.0000000 4.0000000 -0.4274702 -0.0000000 4.0000000 -0.4274702 -0.0000000 4.0000000 --- E-Ef = 3.8000000 k = 0.0000000 0.0000000 --- ie = 17 ik = 1 Nchannels of the left tip = 5 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0349610 -0.0000000 3.8000000 0.2425705 0.0000000 3.8000000 -0.3344620 -0.0000000 3.8000000 0.4176069 0.0000000 3.8000000 0.4176069 0.0000000 3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0349610 0.0000000 3.8000000 -0.2425705 0.0000000 3.8000000 0.3344620 -0.0000000 3.8000000 -0.4176069 -0.0000000 3.8000000 -0.4176069 -0.0000000 3.8000000 --- E-Ef = 3.6000000 k = 0.0000000 0.0000000 --- ie = 18 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2216968 0.0000000 3.6000000 -0.3453141 -0.0000000 3.6000000 0.4075357 0.0000000 3.6000000 0.4075357 0.0000000 3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2216968 0.0000000 3.6000000 0.3453141 -0.0000000 3.6000000 -0.4075357 -0.0000000 3.6000000 -0.4075357 -0.0000000 3.6000000 --- E-Ef = 3.4000000 k = 0.0000000 0.0000000 --- ie = 19 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2004480 0.0000000 3.4000000 -0.3550558 -0.0000000 3.4000000 0.3972315 0.0000000 3.4000000 0.3972315 0.0000000 3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2004480 0.0000000 3.4000000 0.3550558 -0.0000000 3.4000000 -0.3972315 -0.0000000 3.4000000 -0.3972315 -0.0000000 3.4000000 --- E-Ef = 3.2000000 k = 0.0000000 0.0000000 --- ie = 20 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1777658 0.0000000 3.2000000 -0.3642442 -0.0000000 3.2000000 0.3866696 0.0000000 3.2000000 0.3866696 0.0000000 3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1777658 0.0000000 3.2000000 0.3642442 -0.0000000 3.2000000 -0.3866696 -0.0000000 3.2000000 -0.3866696 -0.0000000 3.2000000 --- E-Ef = 3.0000000 k = 0.0000000 0.0000000 --- ie = 21 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1525329 0.0000000 3.0000000 -0.3731349 -0.0000000 3.0000000 0.3758236 0.0000000 3.0000000 0.3758236 0.0000000 3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1525329 0.0000000 3.0000000 0.3731349 -0.0000000 3.0000000 -0.3758236 -0.0000000 3.0000000 -0.3758236 -0.0000000 3.0000000 --- E-Ef = 2.8000000 k = 0.0000000 0.0000000 --- ie = 22 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1228742 0.0000000 2.8000000 0.3646649 0.0000000 2.8000000 0.3646649 0.0000000 2.8000000 -0.3818715 -0.0000000 2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1228742 0.0000000 2.8000000 -0.3646649 -0.0000000 2.8000000 -0.3646649 -0.0000000 2.8000000 0.3818715 -0.0000000 2.8000000 --- E-Ef = 2.6000000 k = 0.0000000 0.0000000 --- ie = 23 ik = 1 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0839633 0.0000000 2.6000000 0.3531614 0.0000000 2.6000000 0.3531614 0.0000000 2.6000000 -0.3905490 -0.0000000 2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0839633 0.0000000 2.6000000 -0.3531614 -0.0000000 2.6000000 -0.3531614 -0.0000000 2.6000000 0.3905490 -0.0000000 2.6000000 --- E-Ef = 2.4000000 k = 0.0000000 0.0000000 --- ie = 24 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3412763 0.0000000 2.4000000 0.3412763 0.0000000 2.4000000 -0.3992395 -0.0000000 2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3412763 -0.0000000 2.4000000 -0.3412763 -0.0000000 2.4000000 0.3992395 -0.0000000 2.4000000 --- E-Ef = 2.2000000 k = 0.0000000 0.0000000 --- ie = 25 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3289667 0.0000000 2.2000000 0.3289667 0.0000000 2.2000000 -0.4080076 -0.0000000 2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3289667 0.0000000 2.2000000 -0.3289667 0.0000000 2.2000000 0.4080076 -0.0000000 2.2000000 --- E-Ef = 2.0000000 k = 0.0000000 0.0000000 --- ie = 26 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3161817 0.0000000 2.0000000 0.3161817 0.0000000 2.0000000 -0.4169211 -0.0000000 2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3161817 0.0000000 2.0000000 -0.3161817 0.0000000 2.0000000 0.4169211 -0.0000000 2.0000000 --- E-Ef = 1.8000000 k = 0.0000000 0.0000000 --- ie = 27 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3028602 0.0000000 1.8000000 0.3028602 0.0000000 1.8000000 -0.4260629 -0.0000000 1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3028602 0.0000000 1.8000000 -0.3028602 0.0000000 1.8000000 0.4260629 -0.0000000 1.8000000 --- E-Ef = 1.6000000 k = 0.0000000 0.0000000 --- ie = 28 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2889271 0.0000000 1.6000000 0.2889271 0.0000000 1.6000000 -0.4355505 -0.0000000 1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2889271 0.0000000 1.6000000 -0.2889271 0.0000000 1.6000000 0.4355505 -0.0000000 1.6000000 --- E-Ef = 1.4000000 k = 0.0000000 0.0000000 --- ie = 29 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2742885 0.0000000 1.4000000 0.2742885 0.0000000 1.4000000 -0.4455761 -0.0000000 1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2742885 0.0000000 1.4000000 -0.2742885 0.0000000 1.4000000 0.4455762 -0.0000000 1.4000000 --- E-Ef = 1.2000000 k = 0.0000000 0.0000000 --- ie = 30 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2588240 0.0000000 1.2000000 0.2588240 0.0000000 1.2000000 -0.4565132 -0.0000000 1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2588240 0.0000000 1.2000000 -0.2588240 0.0000000 1.2000000 0.4565132 -0.0000000 1.2000000 --- E-Ef = 1.0000000 k = 0.0000000 0.0000000 --- ie = 31 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2423752 0.0000000 1.0000000 0.2423752 0.0000000 1.0000000 -0.4693117 -0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2423752 0.0000000 1.0000000 -0.2423752 0.0000000 1.0000000 0.4693117 -0.0000000 1.0000000 --- E-Ef = 0.8000000 k = 0.0000000 0.0000000 --- ie = 32 ik = 1 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2247255 0.0000000 0.8000000 0.2247255 0.0000000 0.8000000 -0.4892643 -0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2247255 0.0000000 0.8000000 -0.2247255 0.0000000 0.8000000 0.4892643 -0.0000000 0.8000000 --- E-Ef = 0.6000000 k = 0.0000000 0.0000000 --- ie = 33 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2055655 0.0000000 0.6000000 0.2055655 0.0000000 0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2055655 0.0000000 0.6000000 -0.2055655 0.0000000 0.6000000 --- E-Ef = 0.4000000 k = 0.0000000 0.0000000 --- ie = 34 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1844245 0.0000000 0.4000000 0.1844245 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1844245 0.0000000 0.4000000 -0.1844245 0.0000000 0.4000000 --- E-Ef = 0.2000000 k = 0.0000000 0.0000000 --- ie = 35 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1605214 0.0000000 0.2000000 0.1605214 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1605214 0.0000000 0.2000000 -0.1605214 0.0000000 0.2000000 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 36 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1323679 0.0000000 0.0000000 0.1323679 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1323679 0.0000000 0.0000000 -0.1323679 0.0000000 0.0000000 --- E-Ef = -0.2000000 k = 0.0000000 0.0000000 --- ie = 37 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0963056 0.0000000 -0.2000000 0.0963056 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0963056 0.0000000 -0.2000000 -0.0963056 0.0000000 -0.2000000 --- E-Ef = -0.4000000 k = 0.0000000 0.0000000 --- ie = 38 ik = 1 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0320550 0.0000000 -0.4000000 0.0320550 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0320550 0.0000000 -0.4000000 -0.0320550 0.0000000 -0.4000000 --- E-Ef = -0.6000000 k = 0.0000000 0.0000000 --- ie = 39 ik = 1 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) --- E-Ef = -0.8000000 k = 0.0000000 0.0000000 --- ie = 40 ik = 1 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) --- E-Ef = -1.0000000 k = 0.0000000 0.0000000 --- ie = 41 ik = 1 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) --- E-Ef = -1.2000000 k = 0.0000000 0.0000000 --- ie = 42 ik = 1 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) --- E-Ef = -1.4000000 k = 0.0000000 0.0000000 --- ie = 43 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4932297 0.0000000 -1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4932297 -0.0000000 -1.4000000 --- E-Ef = -1.6000000 k = 0.0000000 0.0000000 --- ie = 44 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4684904 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4684903 -0.0000000 -1.6000000 --- E-Ef = -1.8000000 k = 0.0000000 0.0000000 --- ie = 45 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4538389 0.0000000 -1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4538389 -0.0000000 -1.8000000 --- E-Ef = -2.0000000 k = 0.0000000 0.0000000 --- ie = 46 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4410914 0.0000000 -2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4410914 -0.0000000 -2.0000000 --- E-Ef = -2.2000000 k = 0.0000000 0.0000000 --- ie = 47 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4291295 0.0000000 -2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4291294 -0.0000000 -2.2000000 --- E-Ef = -2.4000000 k = 0.0000000 0.0000000 --- ie = 48 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4175311 0.0000000 -2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4175311 0.0000000 -2.4000000 --- E-Ef = -2.6000000 k = 0.0000000 0.0000000 --- ie = 49 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4060832 0.0000000 -2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4060832 0.0000000 -2.6000000 --- E-Ef = -2.8000000 k = 0.0000000 0.0000000 --- ie = 50 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3946580 0.0000000 -2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3946579 0.0000000 -2.8000000 --- E-Ef = -3.0000000 k = 0.0000000 0.0000000 --- ie = 51 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3831680 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3831680 0.0000000 -3.0000000 --- E-Ef = -3.2000000 k = 0.0000000 0.0000000 --- ie = 52 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3715467 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3715467 0.0000000 -3.2000000 --- E-Ef = -3.4000000 k = 0.0000000 0.0000000 --- ie = 53 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3597383 0.0000000 -3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3597383 0.0000000 -3.4000000 --- E-Ef = -3.6000000 k = 0.0000000 0.0000000 --- ie = 54 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3476917 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3476917 0.0000000 -3.6000000 --- E-Ef = -3.8000000 k = 0.0000000 0.0000000 --- ie = 55 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3353568 0.0000000 -3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3353568 0.0000000 -3.8000000 --- E-Ef = -4.0000000 k = 0.0000000 0.0000000 --- ie = 56 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3226813 0.0000000 -4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3226812 0.0000000 -4.0000000 --- E-Ef = -4.2000000 k = 0.0000000 0.0000000 --- ie = 57 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3096078 0.0000000 -4.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3096077 0.0000000 -4.2000000 --- E-Ef = -4.4000000 k = 0.0000000 0.0000000 --- ie = 58 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2960708 0.0000000 -4.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2960707 0.0000000 -4.4000000 --- E-Ef = -4.6000000 k = 0.0000000 0.0000000 --- ie = 59 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2819928 0.0000000 -4.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2819928 0.0000000 -4.6000000 --- E-Ef = -4.8000000 k = 0.0000000 0.0000000 --- ie = 60 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2672793 0.0000000 -4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2672793 0.0000000 -4.8000000 --- E-Ef = -5.0000000 k = 0.0000000 0.0000000 --- ie = 61 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2518110 0.0000000 -5.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2518109 0.0000000 -5.0000000 --- E-Ef = -5.2000000 k = 0.0000000 0.0000000 --- ie = 62 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2354319 0.0000000 -5.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2354319 0.0000000 -5.2000000 --- E-Ef = -5.4000000 k = 0.0000000 0.0000000 --- ie = 63 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2179306 0.0000000 -5.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2179306 0.0000000 -5.4000000 --- E-Ef = -5.6000000 k = 0.0000000 0.0000000 --- ie = 64 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1990054 0.0000000 -5.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1990054 0.0000000 -5.6000000 --- E-Ef = -5.8000000 k = 0.0000000 0.0000000 --- ie = 65 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1781976 0.0000000 -5.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1781976 0.0000000 -5.8000000 --- E-Ef = -6.0000000 k = 0.0000000 0.0000000 --- ie = 66 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1547444 0.0000000 -6.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1547444 0.0000000 -6.0000000 --- E-Ef = -6.2000000 k = 0.0000000 0.0000000 --- ie = 67 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1271849 0.0000000 -6.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1271849 0.0000000 -6.2000000 --- E-Ef = -6.4000000 k = 0.0000000 0.0000000 --- ie = 68 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0918897 0.0000000 -6.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0918897 0.0000000 -6.4000000 --- E-Ef = -6.6000000 k = 0.0000000 0.0000000 --- ie = 69 ik = 1 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0273479 0.0000000 -6.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0273478 0.0000000 -6.6000000 --- E-Ef = -6.8000000 k = 0.0000000 0.0000000 --- ie = 70 ik = 1 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) --- E-Ef = -7.0000000 k = 0.0000000 0.0000000 --- ie = 71 ik = 1 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) PWCOND : 1.82s CPU 1.89s WALL init : 0.21s CPU 0.22s WALL ( 1 calls) poten : 0.00s CPU 0.00s WALL ( 1 calls) local : 0.08s CPU 0.08s WALL ( 1 calls) scatter_forw : 1.07s CPU 1.11s WALL ( 71 calls) compbs : 0.42s CPU 0.43s WALL ( 71 calls) compbs_2 : 0.38s CPU 0.39s WALL ( 71 calls)