[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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