<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:14pt"><div>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"<br>the output is:<br> from in init_cond : error # 1626817<br> wrong nrztot<br><br>the input file for band calculation is<br> <br>&inputcond<br> outdir='/db/sagar/tmp/'<br> prefixl='al_bulk'<br> band_file ='bands.albulk'<br> ikind=0<br> energy0=10.d0<br> denergy=-0.4d0<br> ewind=1.d0<br> epsproj=1.d-3<br> delgep = 1.d-12<br> cutplot = 3.d0<br> /<br> 1<br>
0.0 0.0 1.0<br> 60<br><br></div></div><br>
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