[Wien] A little suggestion for spaghetti

Hongjun Xiang xhongjun at mail.ustc.edu.cn
Mon Nov 6 22:36:39 CET 2006

Dear Prof. Blaha,
   Good day.
  I want the .agr file produced by spaghetti to plot the band structure 
using xmgrace.
  I find that if the emin in case.insp file is smaller than -10 eV, 
spaghetti will produce
wrong output: something like:
@ world 0,  ********,  1.37486,  8.00000.
The origin of the problem is due to the short format for emin (in spag.f):
701     format('@ world 0, ',f8.5,',',f8.5,',',f8.5)

To solve this little problem, I change it to:
701     format('@ world 0, ',f12.5,',',f12.5,',',f12.5)

So I suggest to make such a change in the next version of wien2k.

Best regards,
Hongjun Xiang

 H. J. Xiang
 Postdoctoral Research Assistant
 Department of Chemistry
 North Carolina State University
 Raleigh, NC 27695-8204
 Tel: 001-919-515-8919 

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