<table cellspacing='0' cellpadding='0' border='0' ><tr><td style="font: inherit;"><br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>Sorry at first i sent this message to pw_users@ pwscf.org. Where will it reach?<br><br><div id="yiv2037439389"><table border="0" cellpadding="0" cellspacing="0"><tbody><tr><td style="font-family: inherit; font-style: inherit; font-variant: inherit; font-weight: inherit; font-size: inherit; line-height: inherit; font-size-adjust: inherit; font-stretch: inherit;">I am trying to run pwcond.x to find complex band structure of Si by simply following the example 12 - Al case. I am getting the error describing it as <span style="font-weight: bold;">error on zggev</span>.<br>(P.S. I dont have fftw lib installed, but example for Al runs well....)<br><br>the detailed input for scf is<br>&control<br> calculation='scf'<br>
restart_mode='from_scratch',<br> pseudo_dir = '/home/phy/Desktop/espresso-3.2.3/pseudo/',<br> outdir='/home/phy/tmp/'<br> wf_collect = .TRUE.<br> prefix='si'<br> /<br> &system<br> ibrav = 6, <br> celldm(1) =7.5, <br> celldm(3) =1.414, <br> nat= 2, <br> ntyp= 1,<br> ecutwfc =
15.07,<br> occupations='smearing', <br> smearing='methfessel-paxton', <br> degauss=0.01<br> /<br> &electrons<br> conv_thr = 1.0e-8<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Si 28.086 Si.vbc.UPF <br>ATOMIC_POSITIONS <br> Si 0.0 0.0 0.0<br> Si 0.5 0.5 0.707<br>K_POINTS (automatic)<br>4 4 4 1 1 1<br><br>and input for complex band calculation is<br><br> &inputcond<br> outdir = '/home/phy/tmp/'<br> prefixl = 'si'<br> band_file = 'bands.si'<br> ikind = 0<br> energy0 = 10.d0<br> denergy = -0.4d0<br> ewind = 1.d0<br> epsproj = 1.d-3<br> delgep = 1.d-12<br> cutplot = 3.d0<br>/<br> 1<br> 0.0 0.0 1.0<br> 60<br><br>and output file is <br><br> Program POST-PROC
v.3.2.3 starts ...<br> Today is 14Feb2008 at 12:37:30 <br> nbndx = 8 nbnd = 8 natomwfc = 8 npwx = 595<br> nelec = 8.00 nkb = 8 ngl = 375<br><br>===== INPUT FILE containing the left lead =====<br><br> GEOMETRY:<br><br> lattice parameter (a_0) = 7.5000 a.u.<br> the volume = 596.5313 (a.u.)^3<br> the cross section
= 56.2500 (a.u.)^2<br> l of the unit cell = 1.4140 (a_0)<br> number of atoms/cell = 2<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 1.4140 ) <br><br><br> Cartesian axes<br><br> site n. atom positions (a_0 units)<br> 1 Si tau( 1)=( 0.0000 0.0000 1.4140 )<br> 2 Si tau( 2)=( 0.5000 0.5000 0.7070 )<br><br> nr1s = 20<br>
nr2s = 20<br> nr3s = 27<br> nrx1s = 20<br> nrx2s = 20<br>
nrx3s = 27<br> nr1 = 20<br> nr2 = 20<br> nr3 = 27<br>
nrx1 = 20<br> nrx2 = 20<br> nrx3 = 27<br><br> _______________________________<br> Radii of nonlocal spheres: <br><br> type ibeta ang. mom. radius (a_0
units)<br> Si 1 0 0.3852<br> Si 2 1 0.4050<br>----- General information -----<br><br>----- Complex band structure calculation -----<br><br> nrx = 20<br>
nry = 20<br> nz1 = 11<br><br><br> energy0 = 1.0E+01<br> denergy = -4.0E-01<br> nenergy =
60<br> ecut2d = 1.5E+01<br> ewind = 1.0E+00<br> epsproj = 1.0E-03<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 = 4<br> noins = 4<br> norb = 12<br> norbf = 12<br>
nrz = 27<br><br> iorb type ibeta ang. mom. m position (a_0)<br> 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000)<br> 2 1 2 1 1 taunew( 2)=( 0.0000 0.0000
0.0000)<br> 3 1 2 1 2 taunew( 3)=( 0.0000 0.0000 0.0000)<br> 4 1 2 1 3 taunew( 4)=( 0.0000 0.0000 0.0000)<br> 5 1 1 0 1 taunew( 5)=( 0.5000 0.5000 0.7070)<br>
6 1 2 1 1 taunew( 6)=( 0.5000 0.5000 0.7070)<br> 7 1 2 1 2 taunew( 7)=( 0.5000 0.5000 0.7070)<br> 8 1 2 1 3 taunew( 8)=( 0.5000 0.5000 0.7070)<br> 9 1
1 0 1 taunew( 9)=( 0.0000 0.0000 1.4140)<br> 10 1 2 1 1 taunew( 10)=( 0.0000 0.0000 1.4140)<br> 11 1 2 1 2 taunew( 11)=( 0.0000 0.0000 1.4140)<br> 12 1 2 1 3
taunew( 12)=( 0.0000 0.0000 1.4140)<br> k slab z(k) z(k+1) crossing(iorb=1,norb)<br> 1 0.0000 0.0524 0.0524 111100000000<br> 2 0.0524 0.1047 0.0524 111100000000<br> 3 0.1047 0.1571 0.0524 111100000000<br> 4 0.1571 0.2095 0.0524 111100000000<br> 5 0.2095 0.2619 0.0524 111100000000<br> 6 0.2619 0.3142 0.0524 111101110000<br> 7 0.3142 0.3666 0.0524 111111110000<br> 8 0.3666 0.4190 0.0524 111111110000<br> 9 0.4190 0.4713 0.0524 000011110000<br> 10 0.4713 0.5237
0.0524 000011110000<br> 11 0.5237 0.5761 0.0524 000011110000<br> 12 0.5761 0.6284 0.0524 000011110000<br> 13 0.6284 0.6808 0.0524 000011110000<br> 14 0.6808 0.7332 0.0524 000011110000<br> 15 0.7332 0.7856 0.0524 000011110000<br> 16 0.7856 0.8379 0.0524 000011110000<br> 17 0.8379 0.8903 0.0524 000011110000<br> 18 0.8903 0.9427 0.0524 000011110000<br> 19 0.9427 0.9950 0.0524 000011110000<br> 20 0.9950 1.0474 0.0524 000011111111<br> 21 1.0474 1.0998 0.0524 000011111111<br> 22 1.0998 1.1521 0.0524
000001111111<br> 23 1.1521 1.2045 0.0524 000000001111<br> 24 1.2045 1.2569 0.0524 000000001111<br> 25 1.2569 1.3093 0.0524 000000001111<br> 26 1.3093 1.3616 0.0524 000000001111<br> 27 1.3616 1.4140 0.0524 000000001111<br><br> k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000<br><br> ngper, shell number = 69 13<br> ngper, n2d = 69 39<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from gep_x : error # 48<br> error on zggev<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br><br><br>Sagar K. Ambavale<br>Research student<br>The M.S. University of Baroda<br>India<br><br></td></tr></tbody></table><br>
<hr size="1"> Chat on a cool, new interface. No download required. <a rel="nofollow" target="_blank" href="http://in.rd.yahoo.com/tagline_webmessenger_10/*http://in.messenger.yahoo.com/webmessengerpromo.php">Click here.</a>
</div></blockquote></td></tr></table><br>
<!--1--><hr size=1></hr> Bollywood, fun, friendship, sports and more. You name it, <a href="http://in.rd.yahoo.com/tagline_groups_1/*http://in.promos.yahoo.com/groups"> we have it.</a>