Dear Iurii,

As the error message clearly shows, the problem is that the number of initial 
5(# of d-orbitals) * 2(# of Ti atoms) + 3(# of p-orbitals) * 4(# of O atoms) = 
is lower than the number of Wannier functions 24.

So you have to either increase the number of initial projections to 24
(e.g. you can add s-orbital to Ti) or decrease the number of Wannier functions 
to 22.

Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea<>

On 24 Feb 2021, at 10:35 PM, Iurii TIMROV 
<<>> wrote:

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:

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
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