[Pw_forum] wrong nrztot

ambavale sagar sagarambavale at yahoo.co.in
Tue Apr 22 11:09:17 CEST 2008


i am running complex band calculation for al bulk in 100 direction (for 001 direction it is given in example 12) using espresso4.0cvs2 . But it gives error as "wrong nrztot"
the output is:
 from in init_cond : error #   1626817
     wrong nrztot

the input file for band calculation 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


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