[Wannier] TiO2

[Iurii TIMROV]

Dear Minkyu,


Thank you very much! Indeed, it is very simple and clear. I did a mistake while I was counting bands.


Many thanks again,

Iurii


--
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
________________________________
From: 박민규 <minkyupark at ulsan.ac.kr>
Sent: Wednesday, February 24, 2021 3:02:24 PM
To: Iurii TIMROV
Cc: Wannier at lists.quantum-espresso.org
Subject: Re: [Wannier] TiO2

Dear Iurii,

As the error message clearly shows, the problem is that the number of initial projections
5(# of d-orbitals) * 2(# of Ti atoms) + 3(# of p-orbitals) * 4(# of O atoms) = 22
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.

HTH,
==================================================
Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyupark at ulsan.ac.kr<mailto:minkyupark at ulsan.ac.kr>
+82-52-259-1473
==================================================

On 24 Feb 2021, at 10:35 PM, Iurii TIMROV <iurii.timrov at epfl.ch<mailto:iurii.timrov at epfl.ch>> 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:
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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