[Pw_forum] wrong nrztot

[ambavale sagar]

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/
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