[Wannier] TiO2

[Iurii TIMROV]

Dear Wannier90 experts,


I would like to ask a question about the wannierisation of bands in rutile TiO2. All necessary files can be found here:

https://drive.google.com/drive/folders/16Lw7c18sFJI81LlvBTIUB_6WntQwJhQ9?usp=sharing


I compute 40 KS bands using Quantum ESPRESSO (24 out of them are occupied). I remove first 12 bands out of 40 by using "exclude_bands", because these are not of interest. Then I want to wannierise next 24 bands (these are mixed Ti-d and O-p states). But the problem is that at Gamma the last band that I want to wannierise touches next empty band that I do not need. So I want to do the same as in example20 of wannier90, namely to perform the disentanglement in the sphere centered at the Gamma point. But I get an error message: "param_get_projections: Fewer projections defined than the number of Wannier functions requested". I guess that this problem can be fixed easily, but since I have a very limited experience with Wannier90 I do not manage to figure out what to do. Could anyone suggest please how to solve this problem?


Many thanks in advance,

Iurii Timrov


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
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