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

  1. Jan 12, 2012 #1
    How can I shouid write an input file for rutile tio2 in quantom espresso?What is atomic position in rutile tio2?
     
  2. jcsd
  3. Jan 17, 2012 #2
    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.
     
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