GEOMETRY: lattice parameter (a_0) = 21.7645 a.u. the volume = 2203.8697 (a.u.)^3 the cross section = 473.6953 (a.u.)^2 l of the unit cell = 0.2138 (a_0) number of atoms/cell = 20 number of atomic types = 1 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 0.2138 ) Cartesian axes site n. atom positions (a_0 units) 1 C tau( 1)=( 0.2960 0.0000 0.1069 ) 2 C tau( 2)=( 0.2703 0.1207 0.1069 ) 3 C tau( 3)=( 0.2395 0.1740 0.2138 ) 4 C tau( 4)=( 0.1478 0.2565 0.2138 ) 5 C tau( 5)=( 0.0915 0.2816 0.1069 ) 6 C tau( 6)=( -0.0312 0.2944 0.1069 ) 7 C tau( 7)=( -0.0915 0.2816 0.2138 ) 8 C tau( 8)=( -0.1983 0.2198 0.2138 ) 9 C tau( 9)=( -0.2395 0.1740 0.1069 ) 10 C tau( 10)=( -0.2896 0.0613 0.1069 ) 11 C tau( 11)=( -0.2960 0.0000 0.2138 ) 12 C tau( 12)=( -0.2703 -0.1207 0.2138 ) 13 C tau( 13)=( -0.2395 -0.1740 0.1069 ) 14 C tau( 14)=( -0.1478 -0.2565 0.1069 ) 15 C tau( 15)=( -0.0915 -0.2816 0.2138 ) 16 C tau( 16)=( 0.0312 -0.2944 0.2138 ) 17 C tau( 17)=( 0.0915 -0.2816 0.1069 ) 18 C tau( 18)=( 0.1983 -0.2198 0.1069 ) 19 C tau( 19)=( 0.2395 -0.1740 0.2138 ) 20 C tau( 20)=( 0.2896 -0.0613 0.2138 ) nr1s = 120 nr2s = 120 nr3s = 27 nrx1s = 120 nrx2s = 120 nrx3s = 27 nr1 = 120 nr2 = 120 nr3 = 27 nrx1 = 120 nrx2 = 120 nrx3 = 27 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) C 1 0 0.0593 ----- General information ----- ----- Complex band structure calculation ----- nrx = 120 nry = 120 nz1 = 11 energy0 = 4.0E+00 denergy = -1.0E-01 nenergy = 5 ecut2d = 7.5E+01 ewind = 3.0E+00 epsproj = 1.0E-04 number of k_|| points= 1 cryst. coord. k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 10 noins = 10 norb = 30 norbf = 30 nrz = 27 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.2395 0.1740 0.0000) 2 1 1 0 1 taunew( 2)=( 0.1478 0.2565 0.0000) 3 1 1 0 1 taunew( 3)=( -0.0915 0.2816 0.0000) 4 1 1 0 1 taunew( 4)=( -0.1983 0.2198 0.0000) 5 1 1 0 1 taunew( 5)=( -0.2960 0.0000 0.0000) 6 1 1 0 1 taunew( 6)=( -0.2703 -0.1207 0.0000) 7 1 1 0 1 taunew( 7)=( -0.0915 -0.2816 0.0000) 8 1 1 0 1 taunew( 8)=( 0.0312 -0.2944 0.0000) 9 1 1 0 1 taunew( 9)=( 0.2395 -0.1740 0.0000) 10 1 1 0 1 taunew( 10)=( 0.2896 -0.0613 0.0000) 11 1 1 0 1 taunew( 11)=( 0.2960 0.0000 0.1069) 12 1 1 0 1 taunew( 12)=( 0.2703 0.1207 0.1069) 13 1 1 0 1 taunew( 13)=( 0.0915 0.2816 0.1069) 14 1 1 0 1 taunew( 14)=( -0.0312 0.2944 0.1069) 15 1 1 0 1 taunew( 15)=( -0.2395 0.1740 0.1069) 16 1 1 0 1 taunew( 16)=( -0.2896 0.0613 0.1069) 17 1 1 0 1 taunew( 17)=( -0.2395 -0.1740 0.1069) 18 1 1 0 1 taunew( 18)=( -0.1478 -0.2565 0.1069) 19 1 1 0 1 taunew( 19)=( 0.0915 -0.2816 0.1069) 20 1 1 0 1 taunew( 20)=( 0.1983 -0.2198 0.1069) 21 1 1 0 1 taunew( 21)=( 0.2395 0.1740 0.2138) 22 1 1 0 1 taunew( 22)=( 0.1478 0.2565 0.2138) 23 1 1 0 1 taunew( 23)=( -0.0915 0.2816 0.2138) 24 1 1 0 1 taunew( 24)=( -0.1983 0.2198 0.2138) 25 1 1 0 1 taunew( 25)=( -0.2960 0.0000 0.2138) 26 1 1 0 1 taunew( 26)=( -0.2703 -0.1207 0.2138) 27 1 1 0 1 taunew( 27)=( -0.0915 -0.2816 0.2138) 28 1 1 0 1 taunew( 28)=( 0.0312 -0.2944 0.2138) 29 1 1 0 1 taunew( 29)=( 0.2395 -0.1740 0.2138) 30 1 1 0 1 taunew( 30)=( 0.2896 -0.0613 0.2138) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0079 0.0079 111111111100000000000000000000 2 0.0079 0.0158 0.0079 111111111100000000000000000000 3 0.0158 0.0238 0.0079 111111111100000000000000000000 4 0.0238 0.0317 0.0079 111111111100000000000000000000 5 0.0317 0.0396 0.0079 111111111100000000000000000000 6 0.0396 0.0475 0.0079 111111111100000000000000000000 7 0.0475 0.0554 0.0079 111111111111111111110000000000 8 0.0554 0.0633 0.0079 111111111111111111110000000000 9 0.0633 0.0713 0.0079 000000000011111111110000000000 10 0.0713 0.0792 0.0079 000000000011111111110000000000 11 0.0792 0.0871 0.0079 000000000011111111110000000000 12 0.0871 0.0950 0.0079 000000000011111111110000000000 13 0.0950 0.1029 0.0079 000000000011111111110000000000 14 0.1029 0.1108 0.0079 000000000011111111110000000000 15 0.1108 0.1188 0.0079 000000000011111111110000000000 16 0.1188 0.1267 0.0079 000000000011111111110000000000 17 0.1267 0.1346 0.0079 000000000011111111110000000000 18 0.1346 0.1425 0.0079 000000000011111111110000000000 19 0.1425 0.1504 0.0079 000000000011111111110000000000 20 0.1504 0.1583 0.0079 000000000011111111111111111111 21 0.1583 0.1663 0.0079 000000000011111111111111111111 22 0.1663 0.1742 0.0079 000000000000000000001111111111 23 0.1742 0.1821 0.0079 000000000000000000001111111111 24 0.1821 0.1900 0.0079 000000000000000000001111111111 25 0.1900 0.1979 0.0079 000000000000000000001111111111 26 0.1979 0.2058 0.0079 000000000000000000001111111111 27 0.2058 0.2138 0.0079 000000000000000000001111111111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 2809 299 ngper, n2d = 2809 472 Nchannels of the left tip = 9 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0647355 0.0000000 4.0000000 -0.1331155 0.0000000 4.0000000 -0.3105050 0.0000000 4.0000000 -0.3115236 0.0000000 4.0000000 -0.3776358 0.0000000 4.0000000 -0.3782271 0.0000000 4.0000000 -0.4595341 0.0000000 4.0000000 -0.4616616 0.0000000 4.0000000 -0.4984310 0.0000000 4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0647355 0.0000000 4.0000000 0.1331155 0.0000000 4.0000000 0.3105050 0.0000000 4.0000000 0.3115236 0.0000000 4.0000000 0.3776358 0.0000000 4.0000000 0.3782271 0.0000000 4.0000000 0.4595341 0.0000000 4.0000000 0.4616616 0.0000000 4.0000000 0.4984310 0.0000000 4.0000000 Nchannels of the left tip = 10 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0159216 0.0000000 3.9000000 -0.1166731 0.0000000 3.9000000 -0.1629848 0.0000000 3.9000000 -0.3170720 0.0000000 3.9000000 -0.3181382 0.0000000 3.9000000 -0.3841968 0.0000000 3.9000000 -0.3847725 0.0000000 3.9000000 -0.4659674 0.0000000 3.9000000 -0.4681602 0.0000000 3.9000000 0.4957185 0.0000000 3.9000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0159216 0.0000000 3.9000000 0.1166731 0.0000000 3.9000000 0.1629848 0.0000000 3.9000000 0.3170720 0.0000000 3.9000000 0.3181382 0.0000000 3.9000000 0.3841968 0.0000000 3.9000000 0.3847725 0.0000000 3.9000000 0.4659674 0.0000000 3.9000000 0.4681602 0.0000000 3.9000000 -0.4957185 0.0000000 3.9000000 Nchannels of the left tip = 9 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1587416 0.0000000 3.8000000 -0.1842128 0.0000000 3.8000000 -0.3236306 0.0000000 3.8000000 -0.3247466 0.0000000 3.8000000 -0.3907973 0.0000000 3.8000000 -0.3913651 0.0000000 3.8000000 -0.4724388 0.0000000 3.8000000 -0.4746990 0.0000000 3.8000000 0.4898350 0.0000000 3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1587416 0.0000000 3.8000000 0.1842128 0.0000000 3.8000000 0.3236306 0.0000000 3.8000000 0.3247466 0.0000000 3.8000000 0.3907973 0.0000000 3.8000000 0.3913651 0.0000000 3.8000000 0.4724388 0.0000000 3.8000000 0.4746990 0.0000000 3.8000000 -0.4898350 0.0000000 3.8000000 Nchannels of the left tip = 9 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1837908 0.0000000 3.7000000 -0.2013732 0.0000000 3.7000000 -0.3301990 0.0000000 3.7000000 -0.3313676 0.0000000 3.7000000 -0.3974504 0.0000000 3.7000000 -0.3980182 0.0000000 3.7000000 -0.4789617 0.0000000 3.7000000 -0.4812951 0.0000000 3.7000000 0.4839233 0.0000000 3.7000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1837908 0.0000000 3.7000000 0.2013732 0.0000000 3.7000000 0.3301990 0.0000000 3.7000000 0.3313676 0.0000000 3.7000000 0.3974504 0.0000000 3.7000000 0.3980182 0.0000000 3.7000000 0.4789617 0.0000000 3.7000000 0.4812951 0.0000000 3.7000000 -0.4839233 0.0000000 3.7000000 Nchannels of the left tip = 9 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2028617 0.0000000 3.6000000 -0.2161291 0.0000000 3.6000000 -0.3367972 0.0000000 3.6000000 -0.3380215 0.0000000 3.6000000 -0.4041714 0.0000000 3.6000000 -0.4047472 0.0000000 3.6000000 0.4779921 0.0000000 3.6000000 -0.4855510 0.0000000 3.6000000 -0.4879513 0.0000000 3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2028617 0.0000000 3.6000000 0.2161291 0.0000000 3.6000000 0.3367972 0.0000000 3.6000000 0.3380215 0.0000000 3.6000000 0.4041714 0.0000000 3.6000000 0.4047472 0.0000000 3.6000000 -0.4779921 0.0000000 3.6000000 0.4855510 0.0000000 3.6000000 0.4879513 0.0000000 3.6000000 PWCOND : 2h11m CPU time, 2h11m WALL time init : 2.28s CPU 2.42s WALL ( 1 calls) poten : 0.16s CPU 0.19s WALL ( 1 calls) local : 3777.77s CPU 3779.33s WALL ( 1 calls) scatter_forw : 3644.32s CPU 3648.17s WALL ( 5 calls) compbs : 489.01s CPU 490.00s WALL ( 5 calls) compbs_2 : 391.31s CPU 391.83s WALL ( 5 calls)