Program PWCOND v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:36:36 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/ptt.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 553 261 89 13517 4501 855 Check: negative/imaginary core charge= -0.000004 0.000000 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 5.2300 a.u. the volume = 202.3093 (a.u.)^3 the cross section = 27.3529 (a.u.)^2 l of the unit cell = 1.4142 (alat) number of atoms/cell = 2 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 1.4142 ) Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1)=( 0.0000 0.0000 1.4142 ) 2 Pt tau( 2)=( 0.5000 0.5000 0.7071 ) nr1s = 20 nr2s = 20 nr3s = 25 nr1sx = 20 nr2sx = 20 nr3sx = 25 nr1 = 27 nr2 = 27 nr3 = 40 nr1x = 27 nr2x = 27 nr3x = 40 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Pt 1 2 0.6547 Pt 2 2 0.6547 Pt 3 2 0.6547 Pt 4 2 0.6547 Pt 5 1 0.6547 Pt 6 1 0.6547 ----- General information ----- ----- Complex band structure calculation ----- Non magnetic calculation with spin-orbit nrx = 20 nry = 20 nz1 = 11 energy0 = 0.0E+00 denergy = -2.0E-01 nenergy = 1 ecut2d = 3.0E+01 ewind = 4.0E+00 epsproj = 1.0E-07 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 26 noins = 26 norb = 78 norbf = 78 nrz = 25 iorb type ibeta ang. mom. m position (alat) 1 1 1 2 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 1 2 2 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 1 2 3 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 1 2 4 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 1 2 5 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 2 2 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 2 2 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 2 2 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 2 2 4 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 2 2 5 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 3 2 1 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 3 2 2 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 3 2 3 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 3 2 4 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 3 2 5 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 4 2 1 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 4 2 2 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 4 2 3 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 4 2 4 taunew( 19)=( 0.0000 0.0000 0.0000) 20 1 4 2 5 taunew( 20)=( 0.0000 0.0000 0.0000) 21 1 5 1 1 taunew( 21)=( 0.0000 0.0000 0.0000) 22 1 5 1 2 taunew( 22)=( 0.0000 0.0000 0.0000) 23 1 5 1 3 taunew( 23)=( 0.0000 0.0000 0.0000) 24 1 6 1 1 taunew( 24)=( 0.0000 0.0000 0.0000) 25 1 6 1 2 taunew( 25)=( 0.0000 0.0000 0.0000) 26 1 6 1 3 taunew( 26)=( 0.0000 0.0000 0.0000) 27 1 1 2 1 taunew( 27)=( 0.5000 0.5000 0.7071) 28 1 1 2 2 taunew( 28)=( 0.5000 0.5000 0.7071) 29 1 1 2 3 taunew( 29)=( 0.5000 0.5000 0.7071) 30 1 1 2 4 taunew( 30)=( 0.5000 0.5000 0.7071) 31 1 1 2 5 taunew( 31)=( 0.5000 0.5000 0.7071) 32 1 2 2 1 taunew( 32)=( 0.5000 0.5000 0.7071) 33 1 2 2 2 taunew( 33)=( 0.5000 0.5000 0.7071) 34 1 2 2 3 taunew( 34)=( 0.5000 0.5000 0.7071) 35 1 2 2 4 taunew( 35)=( 0.5000 0.5000 0.7071) 36 1 2 2 5 taunew( 36)=( 0.5000 0.5000 0.7071) 37 1 3 2 1 taunew( 37)=( 0.5000 0.5000 0.7071) 38 1 3 2 2 taunew( 38)=( 0.5000 0.5000 0.7071) 39 1 3 2 3 taunew( 39)=( 0.5000 0.5000 0.7071) 40 1 3 2 4 taunew( 40)=( 0.5000 0.5000 0.7071) 41 1 3 2 5 taunew( 41)=( 0.5000 0.5000 0.7071) 42 1 4 2 1 taunew( 42)=( 0.5000 0.5000 0.7071) 43 1 4 2 2 taunew( 43)=( 0.5000 0.5000 0.7071) 44 1 4 2 3 taunew( 44)=( 0.5000 0.5000 0.7071) 45 1 4 2 4 taunew( 45)=( 0.5000 0.5000 0.7071) 46 1 4 2 5 taunew( 46)=( 0.5000 0.5000 0.7071) 47 1 5 1 1 taunew( 47)=( 0.5000 0.5000 0.7071) 48 1 5 1 2 taunew( 48)=( 0.5000 0.5000 0.7071) 49 1 5 1 3 taunew( 49)=( 0.5000 0.5000 0.7071) 50 1 6 1 1 taunew( 50)=( 0.5000 0.5000 0.7071) 51 1 6 1 2 taunew( 51)=( 0.5000 0.5000 0.7071) 52 1 6 1 3 taunew( 52)=( 0.5000 0.5000 0.7071) 53 1 1 2 1 taunew( 53)=( 0.0000 0.0000 1.4142) 54 1 1 2 2 taunew( 54)=( 0.0000 0.0000 1.4142) 55 1 1 2 3 taunew( 55)=( 0.0000 0.0000 1.4142) 56 1 1 2 4 taunew( 56)=( 0.0000 0.0000 1.4142) 57 1 1 2 5 taunew( 57)=( 0.0000 0.0000 1.4142) 58 1 2 2 1 taunew( 58)=( 0.0000 0.0000 1.4142) 59 1 2 2 2 taunew( 59)=( 0.0000 0.0000 1.4142) 60 1 2 2 3 taunew( 60)=( 0.0000 0.0000 1.4142) 61 1 2 2 4 taunew( 61)=( 0.0000 0.0000 1.4142) 62 1 2 2 5 taunew( 62)=( 0.0000 0.0000 1.4142) 63 1 3 2 1 taunew( 63)=( 0.0000 0.0000 1.4142) 64 1 3 2 2 taunew( 64)=( 0.0000 0.0000 1.4142) 65 1 3 2 3 taunew( 65)=( 0.0000 0.0000 1.4142) 66 1 3 2 4 taunew( 66)=( 0.0000 0.0000 1.4142) 67 1 3 2 5 taunew( 67)=( 0.0000 0.0000 1.4142) 68 1 4 2 1 taunew( 68)=( 0.0000 0.0000 1.4142) 69 1 4 2 2 taunew( 69)=( 0.0000 0.0000 1.4142) 70 1 4 2 3 taunew( 70)=( 0.0000 0.0000 1.4142) 71 1 4 2 4 taunew( 71)=( 0.0000 0.0000 1.4142) 72 1 4 2 5 taunew( 72)=( 0.0000 0.0000 1.4142) 73 1 5 1 1 taunew( 73)=( 0.0000 0.0000 1.4142) 74 1 5 1 2 taunew( 74)=( 0.0000 0.0000 1.4142) 75 1 5 1 3 taunew( 75)=( 0.0000 0.0000 1.4142) 76 1 6 1 1 taunew( 76)=( 0.0000 0.0000 1.4142) 77 1 6 1 2 taunew( 77)=( 0.0000 0.0000 1.4142) 78 1 6 1 3 taunew( 78)=( 0.0000 0.0000 1.4142) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0566 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 2 0.0566 0.1131 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 3 0.1131 0.1697 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 4 0.1697 0.2263 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 5 0.2263 0.2828 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 6 0.2828 0.3394 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 7 0.3394 0.3960 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 8 0.3960 0.4525 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 9 0.4525 0.5091 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 10 0.5091 0.5657 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 11 0.5657 0.6222 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 12 0.6222 0.6788 0.0566 111111111111111111111111111111111111111111111111111100000000000000000000000000 13 0.6788 0.7354 0.0566 000000000000000000000000001111111111111111111111111100000000000000000000000000 14 0.7354 0.7920 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 15 0.7920 0.8485 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 16 0.8485 0.9051 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 17 0.9051 0.9617 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 18 0.9617 1.0182 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 19 1.0182 1.0748 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 20 1.0748 1.1314 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 21 1.1314 1.1879 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 22 1.1879 1.2445 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 23 1.2445 1.3011 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 24 1.3011 1.3576 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 25 1.3576 1.4142 0.0566 000000000000000000000000001111111111111111111111111111111111111111111111111111 ngper, shell number = 69 13 ngper, ngper*npol, n2d = 69 138 128 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 6 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0641663 0.0000000 0.0000000 -0.0641663 0.0000000 0.0000000 -0.1970131 0.0000000 0.0000000 -0.1970131 0.0000000 0.0000000 -0.3210247 0.0000000 0.0000000 -0.3210247 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0641663 0.0000000 0.0000000 0.0641663 0.0000000 0.0000000 0.1970131 0.0000000 0.0000000 0.1970131 0.0000000 0.0000000 0.3210247 0.0000000 0.0000000 0.3210247 0.0000000 0.0000000 PWCOND : 7.82s CPU 7.89s WALL init : 0.71s CPU 0.75s WALL ( 1 calls) poten : 0.00s CPU 0.00s WALL ( 1 calls) local : 0.21s CPU 0.22s WALL ( 1 calls) scatter_forw : 6.44s CPU 6.45s WALL ( 1 calls) compbs : 0.46s CPU 0.46s WALL ( 1 calls) compbs_2 : 0.37s CPU 0.38s WALL ( 1 calls)