<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:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Good morning,<br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 14pt;"><div>Sorry but i can't understand that why only tetragonal must be used as electrode bulk geometry? <br>can't we use FCC? <br>and how to define this(fcc) geometry using tetragonal unit cell with only two atoms?<br><br>sagar <br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%<br>Dear Sagar.<br>This is because you should use the tetragonal<br>unit cell with two atoms per cell like in the example 12.<br>Regards,<br>Alexander<br><br>On Tuesday 22 April 2008 11:24, ambavale sagar wrote:<br>&gt; sorry, i forgot to attach&nbsp; scf file&nbsp; and&nbsp; my&nbsp;
 signature. so resending the<br>&gt; entire mail. i am using espresso 4.0cvs2 for calculating complex band<br>&gt; structure of al bulk in 100 direction( for 001 it is given in example 12).<br>&gt; this gives me following
 errror:<br>&gt;<br>&gt;&nbsp; from in init_cond : error #&nbsp;  1626817<br>&gt;&nbsp; &nbsp; &nbsp; wrong nrztot<br>&gt; <br>&gt; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&gt;%%%<br>&gt;<br>&gt;&nbsp; &nbsp; &nbsp; stopping ...<br>&gt;<br>&gt; the input file for complex band is :<br>&gt;<br>&gt; &amp;inputcond<br>&gt;&nbsp; &nbsp;  outdir='/db/sagar/tmp/'<br>&gt;&nbsp; &nbsp;  prefixl='al_bulk'<br>&gt;&nbsp; &nbsp;  band_file ='bands.albulk'<br>&gt;&nbsp; &nbsp;  ikind=0<br>&gt;&nbsp; &nbsp;  energy0=10.d0<br>&gt;&nbsp; &nbsp;  denergy=-0.4d0<br>&gt;&nbsp; &nbsp;  ewind=1.d0<br>&gt;&nbsp; &nbsp;  epsproj=1.d-3<br>&gt;&nbsp; &nbsp;  delgep = 1.d-12<br>&gt;&nbsp; &nbsp;  cutplot = 3.d0<br>&gt;&nbsp; /<br>&gt;&nbsp; &nbsp;  1<br>&gt;&nbsp; &nbsp;  0.0 0.0 1.0<br>&gt;&nbsp; &nbsp;  60<br>&gt;<br>&gt; while the file for scf calculation is:<br>&gt;<br>&gt;&nbsp; &amp;control<br>&gt;&nbsp; &nbsp; 
 calculation='scf'<br>&gt;&nbsp; &nbsp;  restart_mode='from_scratch',<br>&gt;&nbsp; &nbsp;  pseudo_dir = '/db/espresso4.0cvs2/pseudo/',<br>&gt;&nbsp; &nbsp;  outdir='/db/sagar/tmp/',<br>&gt;&nbsp; &nbsp;  prefix='al_bulk'<br>&gt;&nbsp; &nbsp;  tprnfor = .true.<br>&gt;&nbsp; &nbsp;  tstress = .true.<br>&gt;&nbsp; /<br>&gt;&nbsp; &amp;system<br>&gt;&nbsp; &nbsp;  ibrav=&nbsp; 2, celldm(1) =7.50, nat=&nbsp; 1, ntyp= 1, ecutwfc =15.0,<br>&gt;&nbsp; &nbsp;  occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05<br>&gt;&nbsp; /<br>&gt;&nbsp; &amp;electrons<br>&gt;&nbsp; &nbsp;  diagonalization='david'<br>&gt;&nbsp; &nbsp;  mixing_beta = 0.7<br>&gt;&nbsp; /<br>&gt; ATOMIC_SPECIES<br>&gt;&nbsp; Al&nbsp; 26.98 Al.vbc.UPF<br>&gt; ATOMIC_POSITIONS<br>&gt;&nbsp; Al 0.00 0.00 0.00<br>&gt; K_POINTS (automatic)<br>&gt; 2 2 2 1 1 1<br>&gt;<br>&gt;<br>&gt; Sagar Ambavale<br>&gt; PhD student<br>&gt; The M.S.University of Baroda<br>&gt; Inida</div></div><br>


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