Dear Sagar.
This is because you should use the tetragonal
unit cell with two atoms per cell like in the example 12.
Regards,
Alexander
On Tuesday 22 April 2008 11:24, ambavale sagar wrote:
> 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:
>
> from in init_cond : error # 1626817
> wrong nrztot
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>%%%
>
> stopping ...
>
> the input file for complex band is :
>
> &inputcond
> outdir='/db/sagar/tmp/'
> prefixl='al_bulk'
> band_file ='bands.albulk'
> ikind=0
> energy0=10.d0
> denergy=-0.4d0
> ewind=1.d0
> epsproj=1.d-3
> delgep = 1.d-12
> cutplot = 3.d0
> /
> 1
> 0.0 0.0 1.0
> 60
>
> while the file for scf calculation is:
>
> &control
> calculation='scf'
> restart_mode='from_scratch',
> pseudo_dir = '/db/espresso4.0cvs2/pseudo/',
> outdir='/db/sagar/tmp/',
> prefix='al_bulk'
> tprnfor = .true.
> tstress = .true.
> /
> &system
> ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1, ecutwfc =15.0,
> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05
> /
> &electrons
> diagonalization='david'
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS (automatic)
> 2 2 2 1 1 1
>
>
> Sagar Ambavale
> PhD student
> The M.S.University of Baroda
> Inida
>
>
>
> From Chandigarh to Chennai - find friends all over India. Go to
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