want to compare the bond lenth and angle obtained from DFT with the parameters obtained from the XRD.Many paper shows that they obtained parameters from the powder xrd itself.please suggest me some methods.
Hi,
I suggest Jana2006 :http://jana.fzu.cz/
I also use FullProf. https://www.ill.eu/sites/fullprof/
Both for free.
GSAS and fullprof are all very good one. Youc an get them from internet. just google them.
Fullprof program, Maud Program and GSAS.
The site to download the fullprof is
https://www.ill.eu/sites/fullprof/php/downloads.html
Maud
http://maud.radiographema.com/
refer Fullprof program
You can try it following order:
1. DWBS
2. FullProf.
3. GSAS
Thank you for your valuable suggestions
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