[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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