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Rutile (TiO2)

 

The atomic configuration of titanium is 1s2, 2s2, 2p6, 3s2, 3p6, 3d2, 4s2 or [Ar] 3d2, 4s2 while for oxygen it is 1s2, 2s2, 2p4 or [He] 2s2, 2p4. We treat the Ti 1s, 2s, and 2p states along with the O 1s as core states. The semi-core states are Ti 3s, 3p and O 2s, which are treated with local orbitals. This leaves the Ti 3d and 4s and the O 2p as valence states. In this test one should change into the subdirectory lapw/tio2 and run:

init_lapw

Change RKmax in tio2.in1_st from 8. to 7. to save computer time and use 100 k-points and a ``shift`` in kgen. Then start iterating using:

run_lapw -fc 1

This will iterate until the forces on the O atom are converged. (Note, that the valence force is only calculated for the last iteration, thus only this force is meaningful (see 7.4.3). A published reference is Sorantin et. al. (92) and Blaha et. al. (93). Improved results require O-p LOs, better RK-max and more k-points.


next up previous contents
Next: Installation of the package Up: How to run WIEN97 for Previous: Fcc Nickel (spin polarized)

2000-04-11