NOTE: We use the Quantum-Espresso naming convention.
Pseudopotential type: local model irregular
Method: Eq. (43) PRB 86, 115101 (2012)
Functional type: Perdew-Zunger (PZ) LDA exch-corr used implicitly
Generated by: atom-recip-ver2.2 (not published) and atom-5.70/Martins2Abinit
More Information: Discard comments inside the PP file
Method: Eq. (43) PRB 86, 115101 (2012)
Functional type: Perdew-Zunger (PZ) LDA exch-corr used implicitly
Generated by: atom-recip-ver2.2 (not published) and atom-5.70/Martins2Abinit
More Information: Discard comments inside the PP file
Pseudopotential type: local model regularized
Method: inverse Fourier-Bessel transform of Eq. (44) PRB 86, 115101 (2012)
Functional type: Perdew-Zunger (PZ) LDA exch-corr used implicitly
Generated by: atom-recip-ver2.2 (not published) and atom-5.70/Martins2Abinit
More Information: Discard comments inside the PP file
Method: inverse Fourier-Bessel transform of Eq. (44) PRB 86, 115101 (2012)
Functional type: Perdew-Zunger (PZ) LDA exch-corr used implicitly
Generated by: atom-recip-ver2.2 (not published) and atom-5.70/Martins2Abinit
More Information: Discard comments inside the PP file
Pseudopotential type: PAW
Method: Projector Augmented Wave (original Blöchl recipe)
Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
Generated by: atompaw-3.0.1
More Information: H.pbe-bpaw_rc0.45-qtp.inp
Method: Projector Augmented Wave (Kresse-Joubert paper)
Functional type: Perdew-Burke-Ernzerhof (PBE) exch-corr
Generated by: atompaw-3.0.1
More Information: H.pbe-kjpaw_rc0.45-qtp.inp
Pseudopotential type: PAW
Method: Projector Augmented Wave (original Blöchl recipe)
Functional type: Perdew-Wang 92 LDA exch-corr functional [PRB 45, 13244 (1992)]
Generated by: atompaw-3.0.1
More Information: H.pw-bpaw_rc0.45-qtp.inp
Pseudopotential type: PAW
Method: Projector Augmented Wave (Kresse-Joubert paper)
Functional type: Perdew-Wang 92 LDA exch-corr functional [PRB 45, 13244 (1992)]
Generated by: atompaw-3.0.1
More Information: H.pw-kjpaw_rc0.45-qtp.inp
Pseudopotential type: PAW
Method: Projector Augmented Wave (original Blöchl recipe)
Functional type: Perdew-Zunger (LDA) exch-corr
Generated by: atompaw-3.0.1
More Information: H.pz-bpaw_rc0.45-qtp.inp
KGEC
PROFESS@Quantum-Espresso
APE code modified for OFDFT
LSDA Exchange-Correlation Free Energy Subroutines
Fermi-Dirac Integral Combination Fits
Pseudopotentials & PAWs
DFT Codes
- Profess (Orbital Free)
- Quantum Espresso
- Abinit
- Siesta
- Vasp
Detailed code list from Sandia Nat. Lab.