[Wien] E vs c/a

[=?gb2312?q?=FFffffb4=FFffffe4=FFffffd3=FFfffff1=20=FFffffb9=FFffffa2?=]

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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