Program PWCOND v.5.4.0 starts on 24Jan2018 at 8:59:33 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 Reading data from directory: ./left.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 PW PSX PSC ( 1 4 10 8 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Cu.UPF: wavefunction(s) 4S 3D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 7 1250 1250 221 Max 25 25 8 1259 1259 234 Sum 1557 1557 505 80225 80225 14615 Check: negative/imaginary core charge= -0.000206 0.000000 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (alat) = 6.8314 a.u. the volume = 2869.2134 (a.u.)^3 the cross section = 140.0021 (a.u.)^2 l of the unit cell = 3.0000 (alat) number of atoms/cell = 36 number of atomic types = 1 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.4142 0.0000 0.0000 ) a(2) = ( -0.7071 2.1213 0.0000 ) a(3) = ( 0.0000 0.0000 3.0000 ) Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1)=( 0.3536 0.5303 0.0833 ) 2 Cu tau( 2)=( 1.0607 0.5303 0.0833 ) 3 Cu tau( 3)=( 0.0000 1.1196 0.2500 ) 4 Cu tau( 4)=( 0.7071 1.1196 0.2500 ) 5 Cu tau( 5)=( -0.3536 1.7088 0.4167 ) 6 Cu tau( 6)=( 0.3535 1.7088 0.4167 ) 7 Cu tau( 7)=( 0.0000 0.1768 0.5833 ) 8 Cu tau( 8)=( 0.7071 0.1768 0.5833 ) 9 Cu tau( 9)=( 0.3536 0.7660 0.7500 ) 10 Cu tau( 10)=( 1.0607 0.7660 0.7500 ) 11 Cu tau( 11)=( 0.0000 1.3553 0.9167 ) 12 Cu tau( 12)=( 0.7071 1.3553 0.9167 ) 13 Cu tau( 13)=( -0.3536 1.9445 1.0833 ) 14 Cu tau( 14)=( 0.3535 1.9445 1.0833 ) 15 Cu tau( 15)=( 0.0000 0.4125 1.2500 ) 16 Cu tau( 16)=( 0.7071 0.4125 1.2500 ) 17 Cu tau( 17)=( 0.3536 1.0017 1.4167 ) 18 Cu tau( 18)=( 1.0607 1.0017 1.4167 ) 19 Cu tau( 19)=( 0.0000 1.5910 1.5833 ) 20 Cu tau( 20)=( 0.7071 1.5910 1.5833 ) 21 Cu tau( 21)=( 0.3536 0.0589 1.7500 ) 22 Cu tau( 22)=( 1.0607 0.0589 1.7500 ) 23 Cu tau( 23)=( 0.0000 0.6482 1.9167 ) 24 Cu tau( 24)=( 0.7071 0.6482 1.9167 ) 25 Cu tau( 25)=( -0.3536 1.2374 2.0833 ) 26 Cu tau( 26)=( 0.3535 1.2374 2.0833 ) 27 Cu tau( 27)=( 0.0000 1.8267 2.2500 ) 28 Cu tau( 28)=( 0.7071 1.8267 2.2500 ) 29 Cu tau( 29)=( 0.3536 0.2946 2.4167 ) 30 Cu tau( 30)=( 1.0607 0.2946 2.4167 ) 31 Cu tau( 31)=( 0.0000 0.8839 2.5833 ) 32 Cu tau( 32)=( 0.7071 0.8839 2.5833 ) 33 Cu tau( 33)=( -0.3536 1.4731 2.7500 ) 34 Cu tau( 34)=( 0.3535 1.4731 2.7500 ) 35 Cu tau( 35)=( 0.0000 2.0624 2.9167 ) 36 Cu tau( 36)=( 0.7071 2.0624 2.9167 ) nr1s = 40 nr2s = 60 nr3s = 80 nr1sx = 40 nr2sx = 60 nr3sx = 80 nr1 = 40 nr2 = 60 nr3 = 80 nr1x = 40 nr2x = 60 nr3x = 80 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Cu 1 0 0.4837 Cu 2 0 0.4837 Cu 3 1 0.4837 Cu 4 1 0.4837 Cu 5 2 0.4837 Cu 6 2 0.4837 Reading data from directory: ./left.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 PW PSX PSC ( 1 4 10 8 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Cu.UPF: wavefunction(s) 4S 3D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 24 7 1250 1250 221 Max 25 25 8 1259 1259 234 Sum 1557 1557 505 80225 80225 14615 Check: negative/imaginary core charge= -0.000206 0.000000 ===== INPUT FILE containing the scat. region ===== GEOMETRY: lattice parameter (alat) = 6.8314 a.u. the volume = 2869.2134 (a.u.)^3 the cross section = 140.0021 (a.u.)^2 l of the unit cell = 3.0000 (alat) number of atoms/cell = 36 number of atomic types = 1 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.4142 0.0000 0.0000 ) a(2) = ( -0.7071 2.1213 0.0000 ) a(3) = ( 0.0000 0.0000 3.0000 ) Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1)=( 0.3536 0.5303 0.0833 ) 2 Cu tau( 2)=( 1.0607 0.5303 0.0833 ) 3 Cu tau( 3)=( 0.0000 1.1196 0.2500 ) 4 Cu tau( 4)=( 0.7071 1.1196 0.2500 ) 5 Cu tau( 5)=( -0.3536 1.7088 0.4167 ) 6 Cu tau( 6)=( 0.3535 1.7088 0.4167 ) 7 Cu tau( 7)=( 0.0000 0.1768 0.5833 ) 8 Cu tau( 8)=( 0.7071 0.1768 0.5833 ) 9 Cu tau( 9)=( 0.3536 0.7660 0.7500 ) 10 Cu tau( 10)=( 1.0607 0.7660 0.7500 ) 11 Cu tau( 11)=( 0.0000 1.3553 0.9167 ) 12 Cu tau( 12)=( 0.7071 1.3553 0.9167 ) 13 Cu tau( 13)=( -0.3536 1.9445 1.0833 ) 14 Cu tau( 14)=( 0.3535 1.9445 1.0833 ) 15 Cu tau( 15)=( 0.0000 0.4125 1.2500 ) 16 Cu tau( 16)=( 0.7071 0.4125 1.2500 ) 17 Cu tau( 17)=( 0.3536 1.0017 1.4167 ) 18 Cu tau( 18)=( 1.0607 1.0017 1.4167 ) 19 Cu tau( 19)=( 0.0000 1.5910 1.5833 ) 20 Cu tau( 20)=( 0.7071 1.5910 1.5833 ) 21 Cu tau( 21)=( 0.3536 0.0589 1.7500 ) 22 Cu tau( 22)=( 1.0607 0.0589 1.7500 ) 23 Cu tau( 23)=( 0.0000 0.6482 1.9167 ) 24 Cu tau( 24)=( 0.7071 0.6482 1.9167 ) 25 Cu tau( 25)=( -0.3536 1.2374 2.0833 ) 26 Cu tau( 26)=( 0.3535 1.2374 2.0833 ) 27 Cu tau( 27)=( 0.0000 1.8267 2.2500 ) 28 Cu tau( 28)=( 0.7071 1.8267 2.2500 ) 29 Cu tau( 29)=( 0.3536 0.2946 2.4167 ) 30 Cu tau( 30)=( 1.0607 0.2946 2.4167 ) 31 Cu tau( 31)=( 0.0000 0.8839 2.5833 ) 32 Cu tau( 32)=( 0.7071 0.8839 2.5833 ) 33 Cu tau( 33)=( -0.3536 1.4731 2.7500 ) 34 Cu tau( 34)=( 0.3535 1.4731 2.7500 ) 35 Cu tau( 35)=( 0.0000 2.0624 2.9167 ) 36 Cu tau( 36)=( 0.7071 2.0624 2.9167 ) nr1s = 40 nr2s = 60 nr3s = 80 nr1sx = 40 nr2sx = 60 nr3sx = 80 nr1 = 40 nr2 = 60 nr3 = 80 nr1x = 40 nr2x = 60 nr3x = 80 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (alat units) Cu 1 0 0.4837 Cu 2 0 0.4837 Cu 3 1 0.4837 Cu 4 1 0.4837 Cu 5 2 0.4837 Cu 6 2 0.4837 ----- General information ----- --- T calc. with identical leads (ikind=1) --- nrx = 40 nry = 60 nz1 = 11 energy0 = 0.0E+00 denergy = 0.0E+00 nenergy = 1 ecut2d = 4.0E+01 ewind = 5.0E+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 = 216 noins = 432 norb = 864 norbf = 864 nrz = 80 iorb type ibeta ang. mom. m position (alat) 1 1 1 0 1 taunew( 1)=( 0.0000 0.8839 -0.4167) 2 1 2 0 1 taunew( 2)=( 0.0000 0.8839 -0.4167) 3 1 3 1 1 taunew( 3)=( 0.0000 0.8839 -0.4167) 4 1 3 1 2 taunew( 4)=( 0.0000 0.8839 -0.4167) 5 1 3 1 3 taunew( 5)=( 0.0000 0.8839 -0.4167) ........ 863 1 6 2 4 taunew( 863)=( 0.3535 1.7088 3.4167) 864 1 6 2 5 taunew( 864)=( 0.3535 1.7088 3.4167) ----- Information about scattering region ----- noins = 432 norb = 864 norbf = 864 nrz = 80 iorb type ibeta ang. mom. m position (alat) 1 1 1 0 1 taunew( 1)=( 0.0000 0.8839 -0.4167) 2 1 2 0 1 taunew( 2)=( 0.0000 0.8839 -0.4167) 3 1 3 1 1 taunew( 3)=( 0.0000 0.8839 -0.4167) 4 1 3 1 2 taunew( 4)=( 0.0000 0.8839 -0.4167) 5 1 3 1 3 taunew( 5)=( 0.0000 0.8839 -0.4167) ...... 863 1 6 2 4 taunew( 863)=( 0.3535 1.7088 3.4167) 864 1 6 2 5 taunew( 864)=( 0.3535 1.7088 3.4167) ngper, shell number = 453 227 ngper, n2d = 453 453 --- E-Ef = 0.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 Nchannels of the left tip = 7 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1207903 0.0000000 0.0000000 -0.1427280 0.0000000 0.0000000 -0.1777087 0.0000000 0.0000000 -0.1782781 0.0000000 0.0000000 0.3921333 0.0000000 0.0000000 0.4808096 0.0000000 0.0000000 0.4815341 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1207904 0.0000000 0.0000000 0.1427280 0.0000000 0.0000000 0.1777088 0.0000000 0.0000000 0.1782781 0.0000000 0.0000000 -0.3921333 0.0000000 0.0000000 -0.4808096 0.0000000 0.0000000 -0.4815341 0.0000000 0.0000000 to transmit Band j to band i transmissions and reflections: j i |T_ij|^2 |R_ij|^2 1 --> 1 -NAN -NAN 1 --> 2 -NAN -NAN 1 --> 3 -NAN -NAN 1 --> 4 -NAN -NAN 1 --> 5 -NAN -NAN 1 --> 6 -NAN -NAN 1 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN 2 --> 1 -NAN -NAN 2 --> 2 -NAN -NAN 2 --> 3 -NAN -NAN 2 --> 4 -NAN -NAN 2 --> 5 -NAN -NAN 2 --> 6 -NAN -NAN 2 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN 3 --> 1 -NAN -NAN 3 --> 2 -NAN -NAN 3 --> 3 -NAN -NAN 3 --> 4 -NAN -NAN 3 --> 5 -NAN -NAN 3 --> 6 -NAN -NAN 3 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN 4 --> 1 -NAN -NAN 4 --> 2 -NAN -NAN 4 --> 3 -NAN -NAN 4 --> 4 -NAN -NAN 4 --> 5 -NAN -NAN 4 --> 6 -NAN -NAN 4 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN 5 --> 1 -NAN -NAN 5 --> 2 -NAN -NAN 5 --> 3 -NAN -NAN 5 --> 4 -NAN -NAN 5 --> 5 -NAN -NAN 5 --> 6 -NAN -NAN 5 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN 6 --> 1 -NAN -NAN 6 --> 2 -NAN -NAN 6 --> 3 -NAN -NAN 6 --> 4 -NAN -NAN 6 --> 5 -NAN -NAN 6 --> 6 -NAN -NAN 6 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN 7 --> 1 -NAN -NAN 7 --> 2 -NAN -NAN 7 --> 3 -NAN -NAN 7 --> 4 -NAN -NAN 7 --> 5 -NAN -NAN 7 --> 6 -NAN -NAN 7 --> 7 -NAN -NAN Total T_j, R_j = -NAN -NAN E-Ef(ev), T(x2 spins) = 0.0000000 -NAN T_tot 0.00000 -NAN PWCOND : 56m38.07s CPU 56m38.07s WALL init : 23.80s CPU 23.80s WALL ( 1 calls) poten : 1.84s CPU 1.84s WALL ( 2 calls) local : 71.09s CPU 71.09s WALL ( 1 calls) scatter_forw : 1918.17s CPU 1918.17s WALL ( 2 calls) compbs : 1082.01s CPU 1082.01s WALL ( 1 calls) compbs_2 : 698.95s CPU 698.95s WALL ( 1 calls)