[Pw_forum] wrong nrztot

[Alexander]

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
>
>
>
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