How can I shouid write an input file for rutile tio2 in quantom

1. Jan 12, 2012

calculation

How can I shouid write an input file for rutile tio2 in quantom espresso?What is atomic position in rutile tio2?

2. Jan 17, 2012

Wolfgang2b

Re: tio2

I assume that the atomic positions (including bond length and bond angle) would come from experiments such as XRD. We take these values (may be from journals where such results are published) and then map them into K space, to find the K-points/K-path along which the energy is calculated using quantum espresso or other tools.