<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:14pt"><div>sorry, i forgot to attach scf file and my signature. so resending the entire mail. i am using espresso 4.0cvs2 for calculating complex band structure of al bulk in 100 direction( for 001 it is given in example 12). this gives me following errror:<br><br> from in init_cond : error # 1626817<br> wrong nrztot<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ....<br><br>the input file for complex band is :<br><br>&inputcond<br> outdir='/db/sagar/tmp/'<br> prefixl='al_bulk'<br> band_file ='bands.albulk'<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>while the file for scf calculation is:<br><br> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = '/db/espresso4.0cvs2/pseudo/',<br> outdir='/db/sagar/tmp/',<br> prefix='al_bulk'<br> tprnfor = .true.<br> tstress = .true.<br> /<br> &system<br> ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1, ecutwfc =15.0,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05<br> /<br> &electrons<br> diagonalization='david'<br>
mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Al 26.98 Al.vbc.UPF<br>ATOMIC_POSITIONS<br> Al 0.00 0.00 0.00<br>K_POINTS (automatic)<br>2 2 2 1 1 1<br><br><br>Sagar Ambavale<br>PhD student<br>The M.S.University of Baroda<br>Inida<br></div></div><br>
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