Questions tagged [dft-u]
Questions related to DFT+U, where U is an extra term involving the Hubbard potential.
16
questions
9
votes
1answer
76 views
In which conditions can the self-consistent Hubbard U value calculated using Quantum Espresso be used for other VASP calculations?
I have seen that some articles calculate Hubbard $U$ value self-consistently using Quantum Espresso code. Then, they use it in VASP calculations. My question is: In which conditions can this value be ...
7
votes
1answer
75 views
How to perform linear response theory calculation of U Hubbard parameter in VASP?
Following to this post, I would like to know how to perform linear response theory for calculation of U Hubbard parameter in VASP?
6
votes
0answers
52 views
How to create a CIF using VESTA? [closed]
I am looking into double perovskite materials. One of the possible materials is $\ce{Cs4CuSb2Cl12}$. Now, although there are a few papers which have done ab intio calculations but none of the common ...
5
votes
2answers
83 views
How to calculate formation energy using DFT+U?
I noticed that a lot of articles use DFT+U methods to calculate different formation energies when using regular DFT and DFT+U methods. For example, in the attached paper[1] on $\ce{In2O3}$, the ...
8
votes
1answer
217 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
53 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
87 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
588 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
360 views
How to use hp.x in Quantum ESPRESSO to calculate Hubbard parameter [closed]
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
346 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 ...
11
votes
1answer
203 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 ...
12
votes
1answer
402 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
133 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
206 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 ...
9
votes
1answer
59 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 ...
21
votes
1answer
109 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 ...
