[Pw_forum] wrong nrztot

Alexander smogunov at sissa.it
Tue Apr 22 10:51:46 CEST 2008


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
> http://in.promos.yahoo.com/groups/citygroups/


More information about the Pw_forum mailing list