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 <minkyup...@ulsan.ac.kr> Sent: Wednesday, February 24, 2021 3:02:24 PM To: Iurii TIMROV Cc: Wannier@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 minkyup...@ulsan.ac.kr<mailto:minkyup...@ulsan.ac.kr> +82-52-259-1473 ================================================== On 24 Feb 2021, at 10:35 PM, Iurii TIMROV <iurii.tim...@epfl.ch<mailto:iurii.tim...@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 _______________________________________________ Wannier mailing list Wannier@lists.quantum-espresso.org<mailto:Wannier@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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