Phonons: add LDA/GGA+U - Githubissues

McStasMcXtrace / iFit

a simple library to analyze data (with McCode and Phonons/DFT hooks). :warning: this project has been moved to https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop

http://ifit.mccode.org

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Phonons: add LDA/GGA+U #142

Closed farhi closed 6 years ago

farhi commented 6 years ago

For VASP in INCAR, use

LDAU=.TRUE.
see https://cms.mpi.univie.ac.at/vasp/vasp/On_site_Coulomb_interaction_L_S_DA_U.html

For QE, in &system:

lda_plus_u=.true. Hubbard_U(2)=4.3, Hubbard_U(3)=4.3
see http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#lda_plus_U

but the U values are element dependent... any auto mode ?

farhi commented 6 years ago

Done with commit https://github.com/McStasMcXtrace/iFit/commit/dda5fc4572b6216f571cdddf8bc58cb1481f9d08

QE: requires U parameters. Elk: possible, but same as QE, requires U parameters.