[Pw_forum] wrong nrztot

[ambavale sagar]

Good morning,
Sorry but i can't understand that why only tetragonal must be used as electrode bulk geometry? 
can't we use FCC? 
and how to define this(fcc) geometry using tetragonal unit cell with only two atoms?

sagar 

%%%%%%%%%%%%%%%%%%%%%%%%%%
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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