Questions tagged [dft-u]

Questions related to DFT+U, where U is an extra term involving the Hubbard potential.

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8
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1answer
46 views

How To calculate formation energy of Ni doped ZnO system in Quantum ESPRESSO?

I have successfully completed the SCF of doped system Ni doped ZnO using GGA+U. I have checked the SCF.out file and found the energy value : E= -6112.0389 Ry. Hwo to calculate the formation energy of ...
6
votes
0answers
45 views

Handling multiple self-consistent solutions with DFT+U

It is well-established that within the DFT+U framework, one can achieve several self-consistent solutions with greatly varying energies for the same exact magnetic ordering. In 2010, Meredig et al. ...
7
votes
1answer
78 views

Will there be a difference between GGA and GGA+$U$ for material with Sc element involved?

I have a material that contains the transition metal element Sc [3$d$1], and I want to know your opinions if there will be a difference between GGA and GGA+$U$ calculation. Knowing that the other ...
7
votes
3answers
300 views

How to determine the value of the difference (U-J) in “Dudarev's approach” for GGA+U calculation using the VASP?

I want to conduct GGA+U calculations using Duradev's approach in VASP code on a ...
5
votes
0answers
138 views

How to use hp.x in Quantum ESPRESSO to calculate Hubbard parameter

I want to work with GGA +U on Quantum espresso to calculate the electronic properties of Ni Co co-doped ZnO system, but I can't figure out how to use the hp.x program for my system to calculate the ...
13
votes
2answers
249 views

Hubbard U correction for Copper

I am reviewing some information in the Materials Project and notice that they do not use DFT+U to model copper oxides. Since the methodology for fitting U is largely based on the 2006 Ceder paper, I ...
9
votes
0answers
62 views

Charge density convergence within VASP using spin polarized DFT+U

I am noticing a possible convergence problem in a magnetic U system I am studying. In the OSZICAR file I often see the rms(c) value go to about 0.2e+3 and stabilize. Can anyone suggest what may be ...
12
votes
1answer
376 views

Are there any good books to learn how to use DFT+U?

I am interested in learning how to do DFT+U calculations and was wondering if anyone has any good recommendations for books or articles.
8
votes
1answer
88 views

Determine DFT+U values by linear response

I am currently trying to determine how DFT+U values can be determined self consistently. I see that the bare and converged linear response matrix contain the difference in occupancies from the ground ...
7
votes
2answers
125 views

Apply DFT+U to Oxygen/Nitrogen p Orbitals

I often see DFT+U corrections for transition metals with delocalization problems, but a comment about applying a U correction to nitrogen or oxygen's p orbitals also shows up when digging around in ...
8
votes
1answer
53 views

DFT+U Values from Reference Formation Energies

I would like to calculate some DFT+U values for a few elements (Fe, Co, Ni, Cu, Zn?) and am attempting to take the approach from the Ceder 2006 paper. Where does the Ceder paper take its experimental ...
19
votes
1answer
95 views

Database or repository with values for the Hubbard potential U?

The Materials Project and other materials databases have a nice periodic table on their home page that allows you to search for compounds. For some materials, they give an empirical $U$ value used to ...