Program PWCOND v.6.4.1 starts on 15Jan2021 at 10:38:20 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 32 processors MPI processes distributed on 2 nodes R & G space division: proc/nbgrp/npool/nimage = 32 Reading data from directory: ./Auwire.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PZ ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Au.pz-dn-rrkjus_psl.0.1.UPF: wavefunction(s) 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 55 18 1033 561 102 Max 85 57 19 1034 562 103 Sum 2701 1789 577 33063 17971 3265 Check: negative core charge= -0.000002 negative rho (up, down): 1.338E-02 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 0 0.2311 Au 2 0 0.2311 Au 3 1 0.2311 Au 4 1 0.2311 Au 5 2 0.2311 Au 6 2 0.2311 ----- General information ----- ----- Complex band structure calculation ----- nrx = 48 nry = 48 nz1 = 3 energy0 = 1.0E+00 denergy = -5.0E-02 nenergy = 100 ecut2d = 2.5E+01 ewind = 4.0E+00 epsproj = 1.0E-05 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 18 noins = 0 norb = 36 norbf = 36 nrz = 15 iorb type ibeta ang. mom. m position (alat) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 0 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 3 1 1 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 3 1 2 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 3 1 3 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 4 1 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 4 1 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 4 1 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 5 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 5 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 5 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 5 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 5 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 6 2 1 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 6 2 2 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 6 2 3 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 6 2 4 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 6 2 5 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 1 0 1 taunew( 19)=( 0.0000 0.0000 0.3160) 20 1 2 0 1 taunew( 20)=( 0.0000 0.0000 0.3160) 21 1 3 1 1 taunew( 21)=( 0.0000 0.0000 0.3160) 22 1 3 1 2 taunew( 22)=( 0.0000 0.0000 0.3160) 23 1 3 1 3 taunew( 23)=( 0.0000 0.0000 0.3160) 24 1 4 1 1 taunew( 24)=( 0.0000 0.0000 0.3160) 25 1 4 1 2 taunew( 25)=( 0.0000 0.0000 0.3160) 26 1 4 1 3 taunew( 26)=( 0.0000 0.0000 0.3160) 27 1 5 2 1 taunew( 27)=( 0.0000 0.0000 0.3160) 28 1 5 2 2 taunew( 28)=( 0.0000 0.0000 0.3160) 29 1 5 2 3 taunew( 29)=( 0.0000 0.0000 0.3160) 30 1 5 2 4 taunew( 30)=( 0.0000 0.0000 0.3160) 31 1 5 2 5 taunew( 31)=( 0.0000 0.0000 0.3160) 32 1 6 2 1 taunew( 32)=( 0.0000 0.0000 0.3160) 33 1 6 2 2 taunew( 33)=( 0.0000 0.0000 0.3160) 34 1 6 2 3 taunew( 34)=( 0.0000 0.0000 0.3160) 35 1 6 2 4 taunew( 35)=( 0.0000 0.0000 0.3160) 36 1 6 2 5 taunew( 36)=( 0.0000 0.0000 0.3160) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0211 0.0211 111111111111111111000000000000000000 2 0.0211 0.0421 0.0211 111111111111111111000000000000000000 3 0.0421 0.0632 0.0211 111111111111111111000000000000000000 4 0.0632 0.0843 0.0211 111111111111111111000000000000000000 5 0.0843 0.1053 0.0211 111111111111111111111111111111111111 6 0.1053 0.1264 0.0211 111111111111111111111111111111111111 7 0.1264 0.1475 0.0211 111111111111111111111111111111111111 8 0.1475 0.1685 0.0211 111111111111111111111111111111111111 9 0.1685 0.1896 0.0211 111111111111111111111111111111111111 10 0.1896 0.2107 0.0211 111111111111111111111111111111111111 11 0.2107 0.2317 0.0211 111111111111111111111111111111111111 12 0.2317 0.2528 0.0211 000000000000000000111111111111111111 13 0.2528 0.2739 0.0211 000000000000000000111111111111111111 14 0.2739 0.2949 0.0211 000000000000000000111111111111111111 15 0.2949 0.3160 0.0211 000000000000000000111111111111111111 ngper, shell number = 437 58 ngper, n2d = 437 143 --- E-Ef = 1.0000000 k = 0.0000000 0.0000000 --- ie = 1 ik = 1 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pwcond.x 0000000000D64051 Unknown Unknown Unknown pwcond.x 0000000000D627A7 Unknown Unknown Unknown pwcond.x 0000000000D12604 Unknown Unknown Unknown pwcond.x 0000000000D12416 Unknown Unknown Unknown pwcond.x 0000000000CA73AF Unknown Unknown Unknown pwcond.x 0000000000CAE6ED Unknown Unknown Unknown libpthread.so.0 0000003FF5C0F4A0 Unknown Unknown Unknown pwcond.x 000000000047716A scatter_forw_ 444 scatter_forw.f90 pwcond.x 000000000041C2D4 do_cond_ 519 do_cond.f90 pwcond.x 000000000041732F MAIN__ 22 condmain.f90 pwcond.x 0000000000406CCE Unknown Unknown Unknown libc.so.6 0000003FF541ECDD Unknown Unknown Unknown pwcond.x 0000000000406BD9 Unknown Unknown Unknown