[Wien] Optimize b/a ratio but didn't get the option to plot it

shamik chakrabarti shamikphy at gmail.com
Fri Jun 21 03:53:12 CEST 2013


Dear wien2k users,

            I have optimize b/a ratio of an orthorhombic crystal. After
calculation of all scf files generated from struct files having different
b/a ratio, when I go to plot the results using w2web, I got only two option:

(1) E vs V....& (2) E vs c/a (??)....and to my surprise there is no option
to plot E vs b/a....& hence I am not able to plot the data!!!

What should I do in this scenario. Any response in this regard will be
helpful for us.

with regards,

-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130621/d84e23b1/attachment.htm>


More information about the Wien mailing list