<table cellspacing='0' cellpadding='0' border='0' ><tr><td style="font: inherit;">hi,<br>i m trying to get complex band of al lead described in PRB 70,045417( A.Smogunov, A.. D Corso & E. Tosatti). but i can not get complete output. i.e. computer runs for long time for calculation at particular point and then the process is killed. i tried various inputs but program stops at the same point.<br> ==================================================================<br>my input file for scf calculation is :<br> <br>&CONTROL<br> calculation = "scf",<br> prefix = "al_lead91"<br> pseudo_dir = ".../espresso-3.2.3/pseudo",<br> outdir = ".../tmp",<br>/<br>&SYSTEM<br> ibrav = 6, <br> celldm(1) = 25,<br> celldm(3) = 0.25,<br> nat = 9,<br>
ntyp = 1,<br> ecutwfc = 25,<br> occupations = "smearing",<br> smearing = "methfessel-paxton",<br> degauss = 0.05D0,<br>/<br>&ELECTRONS<br> conv_thr = 1.D-6,<br> mixing_beta = 0.3D0,<br>/<br>&IONS<br> bfgs_ndim = 3,<br> pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br>/<br>ATOMIC_SPECIES<br>Al 26.98 Al.vbc.UPF<br>ATOMIC_POSITIONS<br>Al 0.12500000 0.0000000 0.0000000<br>Al 0.0000000 0.12500000 0.0000000<br>Al 0.25000000 0.12500000 0.0000000<br>Al
0.12500000 0.25000000 0.0000000<br>Al 0.0000000 0.0000000 0.12500000<br>Al 0.25000000 0.0000000 0.12500000<br>Al 0.12500000 0.12500000 0.12500000<br>Al 0.0000000 0.25000000 0.12500000<br>Al 0.25000000 0.25000000 0.12500000<br>K_POINTS (automatic)<br> 4 4 4 1 1 1<br><br>=====================================================================<br><br>input file for complex bands is :<br>&inputcond<br> outdir = '/home/phy/tmp/'<br> prefixl = 'al_lead91'<br> band_file = 'bands_al_lead91'<br> ikind = 0<br>
energy0 = 8.d0<br> denergy = -0.4d0<br> ewind = 3.0<br> epsproj = 1.d-9<br> delgep = 1.d-10<br> cutplot = 3.d0<br>/<br> 1<br> 0.0 0.0 1.0<br> 40<br><br>==================================================================<br>output for complex bands is :<br>Program POST-PROC v.3.2.3 starts ...<br> Today is 2Mar2008 at 15:28:53 <br><br> nbndx = 18 nbnd = 18 natomwfc = 81 npwx = 8284<br> nelec = 27.00 nkb = 36 ngl = 876<br><br>===== INPUT FILE containing the left lead =====<br><br> GEOMETRY:<br><br> lattice parameter (a_0)
= 25.0000 a.u.<br> the volume = 3906.2500 (a.u.)^3<br> the cross section = 625.0000 (a.u.)^2<br> l of the unit cell = 0.2500 (a_0)<br> number of atoms/cell = 9<br> number of atomic types = 1<br><br> crystal axes: (cart. coord. in units of a_0)<br> a(1) = (
1.0000 0.0000 0.0000 ) <br> a(2) = ( 0.0000 1.0000 0.0000 ) <br> a(3) = ( 0.0000 0.0000 0.2500 ) <br><br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 Al tau( 1)=( 0.1250 0.0000 0.2500 )<br> 2 Al tau( 2)=( 0.0000 0.1250 0.2500
)<br> 3 Al tau( 3)=( 0.2500 0.1250 0.2500 )<br> 4 Al tau( 4)=( 0.1250 0.2500 0.2500 )<br> 5 Al tau( 5)=( 0.0000 0.0000 0.1250 )<br> 6 Al tau( 6)=( 0.2500 0.0000 0.1250 )<br> 7 Al tau( 7)=( 0.1250 0.1250 0.1250
)<br> 8 Al tau( 8)=( 0.0000 0.2500 0.1250 )<br> 9 Al tau( 9)=( 0.2500 0.2500 0.1250 )<br><br> nr1s = 80<br> nr2s = 80<br>
nr3s = 20<br> nrx1s = 80<br> nrx2s = 80<br> nrx3s = 20<br>
nr1 = 80<br> nr2 = 80<br> nr3 = 20<br> nrx1 = 80<br>
nrx2 = 80<br> nrx3 = 20<br><br> _______________________________<br> Radii of nonlocal spheres: <br><br> type ibeta ang. mom. radius (a_0 units)<br> Al 1 0
0.1085<br> Al 2 1 0.1229<br>----- General information -----<br><br>----- Complex band structure calculation -----<br><br> nrx = 80<br> nry = 80<br>
nz1 = 11<br><br><br> energy0 = 8.0E+00<br> denergy = -4.0E-01<br> nenergy = 40<br> ecut2d = 2.5E+01<br>
ewind = 3.0E+00<br> epsproj = 1.0E-09<br><br><br> number of k_|| points= 1<br> cart. coord. in units 2pi/a_0<br> k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000<br>----- Information about left lead ----- <br><br> nocros
= 16<br> noins = 20<br> norb = 52<br> norbf = 52<br> nrz =
21<br><br> iorb type ibeta ang. mom. m position (a_0)<br> 1 1 1 0 1 taunew( 1)=( 0.1250 0.0000 0.0000)<br> 2 1 2 1 1 taunew( 2)=( 0.1250 0.0000 0.0000)<br> 3 1 2
1 2 taunew( 3)=( 0.1250 0.0000 0.0000)<br> 4 1 2 1 3 taunew( 4)=( 0.1250 0.0000 0.0000)<br> 5 1 1 0 1 taunew( 5)=( 0.0000 0.1250 0.0000)<br> 6 1 2 1 1 taunew(
6)=( 0.0000 0.1250 0.0000)<br> 7 1 2 1 2 taunew( 7)=( 0.0000 0.1250 0.0000)<br> 8 1 2 1 3 taunew( 8)=( 0.0000 0.1250 0.0000)<br> 9 1 1 0 1 taunew( 9)=( 0.2500 0.1250
0.0000)<br> 10 1 2 1 1 taunew( 10)=( 0.2500 0.1250 0.0000)<br> 11 1 2 1 2 taunew( 11)=( 0.2500 0.1250 0.0000)<br> 12 1 2 1 3 taunew( 12)=( 0.2500 0.1250 0.0000)<br> 13
1 1 0 1 taunew( 13)=( 0.1250 0.2500 0.0000)<br> 14 1 2 1 1 taunew( 14)=( 0.1250 0.2500 0.0000)<br> 15 1 2 1 2 taunew( 15)=( 0.1250 0.2500 0.0000)<br> 16 1 2
1 3 taunew( 16)=( 0.1250 0.2500 0.0000)<br> 17 1 1 0 1 taunew( 17)=( 0.0000 0.0000 0.1250)<br> 18 1 2 1 1 taunew( 18)=( 0.0000 0.0000 0.1250)<br> 19 1 2 1 2 taunew( 19)=( 0.0000 0.0000
0.1250)<br> 20 1 2 1 3 taunew( 20)=( 0.0000 0.0000 0.1250)<br> 21 1 1 0 1 taunew( 21)=( 0.2500 0.0000 0.1250)<br> 22 1 2 1 1 taunew( 22)=( 0.2500 0.0000 0.1250)<br> 23
1 2 1 2 taunew( 23)=( 0.2500 0.0000 0.1250)<br> 24 1 2 1 3 taunew( 24)=( 0.2500 0.0000 0.1250)<br> 25 1 1 0 1 taunew( 25)=( 0.1250 0.1250 0.1250)<br> 26 1 2
1 1 taunew( 26)=( 0.1250 0.1250 0.1250)<br> 27 1 2 1 2 taunew( 27)=( 0.1250 0.1250 0.1250)<br> 28 1 2 1 3 taunew( 28)=( 0.1250 0.1250 0.1250)<br> 29 1 1 0 1 taunew( 29)=( 0.0000 0.2500
0.1250)<br> 30 1 2 1 1 taunew( 30)=( 0.0000 0.2500 0.1250)<br> 31 1 2 1 2 taunew( 31)=( 0.0000 0.2500 0.1250)<br> 32 1 2 1 3 taunew( 32)=( 0.0000 0.2500 0.1250)<br> 33
1 1 0 1 taunew( 33)=( 0.2500 0.2500 0.1250)<br> 34 1 2 1 1 taunew( 34)=( 0.2500 0.2500 0.1250)<br> 35 1 2 1 2 taunew( 35)=( 0.2500 0.2500 0.1250)<br> 36 1 2
1 3 taunew( 36)=( 0.2500 0.2500 0.1250)<br> 37 1 1 0 1 taunew( 37)=( 0.1250 0.0000 0.2500)<br> 38 1 2 1 1 taunew( 38)=( 0.1250 0.0000 0.2500)<br> 39 1 2 1 2 taunew( 39)=( 0.1250 0.0000
0.2500)<br> 40 1 2 1 3 taunew( 40)=( 0.1250 0.0000 0.2500)<br> 41 1 1 0 1 taunew( 41)=( 0.0000 0.1250 0.2500)<br> 42 1 2 1 1 taunew( 42)=( 0.0000 0.1250 0.2500)<br> 43
1 2 1 2 taunew( 43)=( 0.0000 0.1250 0.2500)<br> 44 1 2 1 3 taunew( 44)=( 0.0000 0.1250 0.2500)<br> 45 1 1 0 1 taunew( 45)=( 0.2500 0.1250 0.2500)<br> 46 1 2
1 1 taunew( 46)=( 0.2500 0.1250 0.2500)<br> 47 1 2 1 2 taunew( 47)=( 0.2500 0.1250 0.2500)<br> 48 1 2 1 3 taunew( 48)=( 0.2500 0.1250 0.2500)<br> 49 1 1 0 1 taunew( 49)=( 0.1250 0.2500
0.2500)<br> 50 1 2 1 1 taunew( 50)=( 0.1250 0.2500 0.2500)<br> 51 1 2 1 2 taunew( 51)=( 0.1250 0.2500 0.2500)<br> 52 1 2 1 3 taunew( 52)=( 0.1250 0.2500 0.2500)<br> k slab z(k) z(k+1)
crossing(iorb=1,norb)<br> 1 0.0000 0.0119 0.0119 1111111111111111011101110111011101110000000000000000<br> 2 0.0119 0.0238 0.0119 1111111111111111111111111111111111110000000000000000<br> 3 0.0238 0.0357 0.0119 1111111111111111111111111111111111110000000000000000<br> 4 0.0357 0.0476 0.0119 1111111111111111111111111111111111110000000000000000<br> 5 0.0476 0.0595 0.0119 1111111111111111111111111111111111110<br><br>===================================================================<br><br>it always stops here only, without giving any error message.<br><br>thanx.<br><br><br>sagar ambavale<br>phd student<br>the m.s. univ. of baroda<br>india<br><br><br></td></tr></table><br>
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