<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>> sorry, i forgot to attach scf file and my
signature. so resending the<br>> entire mail. i am using espresso 4.0cvs2 for calculating complex band<br>> structure of al bulk in 100 direction( for 001 it is given in example 12).<br>> this gives me following
errror:<br>><br>> from in init_cond : error # 1626817<br>> wrong nrztot<br>> <br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>>%%%<br>><br>> stopping ...<br>><br>> the input file for complex band 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>> while the file for scf calculation is:<br>><br>> &control<br>>
calculation='scf'<br>> restart_mode='from_scratch',<br>> pseudo_dir = '/db/espresso4.0cvs2/pseudo/',<br>> outdir='/db/sagar/tmp/',<br>> prefix='al_bulk'<br>> tprnfor = .true.<br>> tstress = .true.<br>> /<br>> &system<br>> ibrav= 2, celldm(1) =7.50, nat= 1, ntyp= 1, ecutwfc =15.0,<br>> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05<br>> /<br>> &electrons<br>> diagonalization='david'<br>> mixing_beta = 0.7<br>> /<br>> ATOMIC_SPECIES<br>> Al 26.98 Al.vbc.UPF<br>> ATOMIC_POSITIONS<br>> Al 0.00 0.00 0.00<br>> K_POINTS (automatic)<br>> 2 2 2 1 1 1<br>><br>><br>> Sagar Ambavale<br>> PhD student<br>> The M.S.University of Baroda<br>> Inida</div></div><br>
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