[Wien] To LO or not to LO ?

[L. D. Marks]

I seem to have a blind spot when it comes to using LO's. I've noticed that
with bulk rutile TiO2 (running LDA) write_in1 is picking up a D LO (GGA
does not); Q-d-low is 0.0545 which is just enough. With a reduced TiO2-x
calculation run spin-polarized (LDA) the LO is not being picked up in part
because the charge is now up/dn partitioned so is less than 0.05, the
default cutoff. I could raise -ql in write_in1 for the bulk, or reduce -ql
for the reduced TiO2-x calculation; any suggestions as to which is more
"correct"?

N.B., no evidence of ghost-bands.

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
mailto:L-marks at northwestern.edu
http://www.numis.northwestern.edu
-----------------------------------------------