Dear users,
I am studying the properties of Ilmenite using Quantum Espresso 7.2. I have
performed a relax calculation for the ilmenite structure but after 400
iterations convergence is not achieved. I have restarted those calculations
again but have not achieved convergence.
I have attached the
On Sat, Feb 24, 2024 at 9:36 PM PRASAD SANKALPA WANNINAYAKA <
2019s17...@stu.cmb.ac.lk> wrote:
> Dear QE users,
>
> I'm new to QE. I'm studying the band structure of ilmenite. To plot the
> band structure, I have performed band structure calculations. However, the
> fer
Dear QE users,
I'm new to QE. I'm studying the band structure of ilmenite. To plot the
band structure, I have performed band structure calculations. However, the
fermi energy has shifted upward compared to the reference plot from the
Materials project site. With this email, I have attached plots
're reasonable.
>
> Best,
>
> Omar A. Ashour
> UC Berkeley
>
> On Feb 16, 2024, at 4:52 AM, PRASAD SANKALPA WANNINAYAKA <
> 2019s17...@stu.cmb.ac.lk> wrote:
>
>
> Dear Dr.Giovanni Cantele,
> Thanks for your reply, I'm using the DFT + U method for calculations
Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: https://sites.google.com/view/giovanni-cantele/home
>
>
> Il giorno ven 16 feb 2024 alle ore 10:40 PR
Dear QE users,
I am studying the electronic properties of FeTiO3 using QE when calculating
the band structure using 'bands.x' calculation. I obtained the bandgap as
0.01eV but according to references that value is 2.54 eV. i need to know
why this is happening.
Thank you
Best regards
Prasad
I am studying the electronic properties of FeTiO3 using QE when calculating
the band structure using 'bands.x' calculation. I obtained the bandgap as
0.01eV but according to references that value is 2.54 eV. i need to know
why this is happening.
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The information of this email is
