Tutorial on DFT+U+V using Quantum ESPRESSO (v6.7)

This DFT+U+V tutorial was presented by Dr. Iurii Timrov (EPFL, Switzerland) at the e-School "DFT and Models 2021" (dft2models.eu) on 14.06.2021 which was sponsored by Psi-k.
The tutorial is done using Quantum Mobile (v21.06.04) (quantum-mobile.readthedocs.io...) and the material is available at github.com/materialscloud-org....

[@aniketsingh8806]

Good One Man, Thanks for your contribution

[@youssefch6020]

Thank you sir, this was very helpful

[@omarzayed3794]

Great job, thanks

[@Amarkumar-ep3mg]

Sir, does the convergance wrt to unit-cell size still required; if we calculate U using hp.x

[@muhammadsherazkhan2903]

please help me how to bring Fermi level to zero eV in band structure or DOS using GNUPLOT

[@ahmettahiri5424]

Many thanks for your tutorials. I am curious to know what are the computer requirements for "Quantum Espresso". Is it possible to perform all sort of calculations with normal laptops or PC? For instance, if we wanted to perform a GGA:PBE for 512 atoms, is it performable with a laptop?

[@Amarkumar-ep3mg]

With laptop 6-8 atoms max, depending upon calculation type.

[@nguyentang1]

Hello, I wonder if we can use Quantum expreso to calculate magnetic anisotropy of a magnetic material.

[@Ashli2024]

Hello, could you please let me know any specific sources for doing DFT on perovskite solar cells by Quantum Espresso?

[@rijankarkee5719]

How to find parameters.out in newer version (V7.1)?

[@ammar2140]

excuse me, sir, so I'm doing research using qe burai, but when I run anything (optimize, scf, etc) the result is immediately goes green and it says 'fatal error in mpi_init_thread' in the LOG, I wonder why? , even though the placement of pw.x and mpi is correct. Thank You.

[@bezzaouiiman4848]

thanks for this tutorials how to calculate Heisenberg exchange parameters in QE

[@alljobzinpakistan5070]

Hi I need a help from you

[@priyambadaaiswarya1831]

For Transition metal why ibrav=0 ?

[@adityachaudhury2208]

it depends on the crystal structure i.e. whether it's cubic /trigonal /fcc/bcc/hexagonal etc.

[@abdallabakheet9103]

It is very interneting.

[@nehasingh-px7ru]

Hey can you help me with my assignments of quantum expresso i will pay you if you do

[@haseebahmad3500]

Hi neha! What kind of work do you require?

[@Amarkumar-ep3mg]

Hi neha! Which kind of calculations you want to do.