Table of Contents

ZnO MufPot Input data file ; Zn centered
Scattering Phase Shifts Result

This input data may be copied for editing and/or use. Just remember to remove any HTML web coding lines from the source before trying to use.

Created: April 12, 1999 ---- Last Updated: April 12, 1999
By Mark D. Pauli

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ZnO:ZnO Wurtzite STRUCTURE
  6.1407  1.
  0.8660 -0.5000  0.0000
  0.0000  1.0000  0.0000
  0.0000  0.0000  1.6024
   0   0
   2
ZINC
   2 30.0000  0.0000  2.2916
  0.0000  0.0000  0.0000
  0.3333  0.6667  0.5000
OXYGEN
   2  8.0000  0.0000  2.2916
  0.0000  0.0000  0.3450
  0.3333  0.6667  0.8450
  16  0.7256  3.3947  0.2341  1.0000  0.0000
   3 200  0.2500  0.0085
   3 200  0.2500  0.0085
   COMMENTS:
   Zinc centered
   Using LKKR corrected fermi edge with input Option 4 - potentials
   Found the l=4 phase shifts were essentially negligible and so
   only running up to l=3 to insure large lout capacity with xanes.