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Dear WIEN2k users,
A new version, WIEN2k_09.2, has been released.
For a listing of all changes and download see
http://www.wien2k.at/reg_user/updates
Most importantly:
new package SRC_dipan
modifications to SRC_pairhess (better starting hessian for min_lapw)
a new, even fasteriterati
How did you do the supercell calculations ?
Did you specify at least one Ti (C) as "Ti1" in order to break the symmetry ?
See the faq page on supercells.
Was it done with a converged k-mesh ?
The plotted DOS can be different, because for a tetrahedron-method it makes a
difference if 2 eigenvalues
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-
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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