[Wien] E vs c/a

[Torsten Andersen]

In a shell, you can write a little script using the "standard" 
unix/linux tools "bc", "awk", "head", "tail", "echo", and "grep", that 
from the different struct files and scf files can extract the right 
information and put it into a file you can plot. It goes something like 
this (in csh):

#!/bin/csh -f
set plotfile = thenameofthefile
touch $plotfile
foreach case ( list of cases )
  set abc = `head -4 $case.struct | tail -1`
  set a = `echo $abc | awk '{print $1}'`
  set c = `echo $abc | awk '{print $3}'`
  set covera = `echo "$c / $a" | bc`
  set etot = `grep :ENE $case.scf | tail -1 | awk '{print $9}'`
  echo $covera $etot >> $plotfile
end

It may have to be debugged, as I have not tested it... but after running 
this, you should be able to use gnuplot to plot the result.


Best regards,
Torsten Andersen.

ÿffffb4ÿffffe4ÿffffd3ÿfffff1 ÿffffb9ÿffffa2 wrote:
> It's no problem to plot E vs volume with w2web, but when i try to plot 
> the E vs c/a, it said:'sorry, we are not in c/a plot mode.'  I wonder 
> maybe we can't  do this with wien2k, for we have no example in our guide 
> book, only a E vs volume curve in p30.
> 
> */Jorissen Kevin <Kevin.Jorissen at ua.ac.be>/* wrote:
> 
>     w2web makes the plot for you, I think it even fits a parabola to
>     your results and from that estimates the minimum.
> 
>     Kevin.
> 
> 
>     -----Original Message-----
>     From: ?ffffb4?ffffe4?ffffd3?fffff1 ?ffffb9?ffffa2
>     [mailto:cygeng77 at yahoo.com.cn]
>     Sent: Tue 4/20/2004 1:15 PM
>     To: wien at zeus.theochem.tuwien.ac.at
>     Cc:
>     Subject: [Wien] E vs c/a
> 
>     Dear all:
>     I wonder how to do the c/a plot? I mean how to determine the c/a
>     that corresponding to the minimum E? Thanks in advance.
>     regards
> 
> 
> 
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-- 
Dr. Torsten Andersen                     TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University, and
Condensed Matter Theory Group, Department of Physics, Uppsala University
Web: http://www.fysik4.fysik.uu.se/         http://www.physik.uni-kl.de/