[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 
c=3.9671 
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 


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