[Pw_forum] MoO3 input file

hamed asadi hasadi at mail.kntu.ac.ir
Wed Jul 19 17:04:31 CEST 2017

Hi dear all, 
I have a problem with making MoO3 input file for scf calculations. 
I have the cell parameters and atomic positions in crystal. 
How can I make the right input file with them? 
cell parameters are 
a(Angestrom)= 3.9624 
b= 13.860 
and positions are: 
Mo 0.08503 0.10133 0.25 
O 0.0348 0.22120 0.25 
O 0.5211 0.08807 0.25 
O 0.5219 0.4361 0.25 
Thank you in advance. 
H. Asadi 
K. N. Toosi university of technology 

This message has been scanned by KNTU Antispam System (E.F.A. Project) and is believed to be clean.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170719/b2833f9b/attachment.html>

More information about the users mailing list