diff --git a/PW/Doc/INPUT_PW.def b/PW/Doc/INPUT_PW.def index 0f4a5a39f..4f4a0ea20 100644 --- a/PW/Doc/INPUT_PW.def +++ b/PW/Doc/INPUT_PW.def @@ -1177,13 +1177,15 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x is not configured there. } info { - Specify @ref lda_plus_u = .TRUE. to enable DFT+U calculations + Specify @ref lda_plus_u = .TRUE. to enable DFT+U, DFT+U+V, or + DFT+U+J calculations. See: Anisimov, Zaanen, and Andersen, PRB 44, 943 (1991); Anisimov et al., PRB 48, 16929 (1993); Liechtenstein, Anisimov, and Zaanen, PRB 52, R5467 (1994). - You must specify, for each species with a U term, the value of - U and (optionally) alpha, J of the Hubbard model (all in eV): - see @ref lda_plus_u_kind, @ref Hubbard_U, @ref Hubbard_alpha, @ref Hubbard_J + You must specify, for each Hubbard atom, the value of + U and (optionally) V, J, alpha of the Hubbard model (all in eV): + see @ref lda_plus_u_kind, @ref Hubbard_U, @ref Hubbard_V, + @ref Hubbard_J, @ref Hubbard_alpha } } var lda_plus_u_kind -type INTEGER { @@ -1240,9 +1242,13 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x default { 0.D0 for all species } info { Hubbard_alpha(i) is the perturbation (on atom i, in eV) - used to compute U with the linear-response method of + used to compute U (and V) with the linear-response method of Cococcioni and de Gironcoli, PRB 71, 035105 (2005) - (only for @ref lda_plus_u_kind=0) + (only for @ref lda_plus_u_kind=0 and 2). + Note: Hubbard U and V can be computed using the HP code + which is based on density-functional pertubation theory, + and it gives exactly the same result as the method of + Cococcioni and de Gironcoli. } } dimension Hubbard_beta -start 1 -end ntyp -type REAL { @@ -1251,7 +1257,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x Hubbard_beta(i) is the perturbation (on atom i, in eV) used to compute J0 with the linear-response method of Cococcioni and de Gironcoli, PRB 71, 035105 (2005) - (only for @ref lda_plus_u_kind=0). See also + (only for @ref lda_plus_u_kind=0 and 2). See also PRB 84, 115108 (2011). } } diff --git a/XSpectra/README b/XSpectra/README index 84c7d21dd..98a31ece7 100644 --- a/XSpectra/README +++ b/XSpectra/README @@ -5,8 +5,7 @@ XSPECTRA : X-ray spectra calculation by C. Gougoussis, O. Bunau, A. Seitsonen, F. Mauri and M. Calandra K -The theoretical approach on which XSpectra is based was -described in: +The theoretical approach on which XSpectra is based was described in: L23 edges, @@ -27,9 +26,8 @@ If you use only Norm Conserving pseudopotentials, you should also cite the following publication: M. Taillefumier, D. Cabaret, A. M. Flank, and F. Mauri -"X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and αalpha --quartz" -Phys. Rev. B 66, 195107 (2002) +"X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond +and alpha -quartz", Phys. Rev. B 66, 195107 (2002) The implementation of the DFT+U approximation and its application to K-edge XAS in NiO was performed in: @@ -37,6 +35,13 @@ K-edge XAS in NiO was performed in: C. Gougoussis, M. Calandra, A. Seitsonen, Ch. Brouder, A. Shukla, F. Mauri " Intrinsic charge transfer gap in NiO from Ni K -edge x-ray absorption spectroscopy", Phys. Rev. B 79, 045118 (2009) +The interface of the DFT+U+V code and the XSpectra code and its application to +oxygen K-edge XAS in LaFeO3 and LaFe0.75Ni0.25O3 is described in: + +I. Timrov, P. Agrawal, X. Zhang, S. Erat, R. Liu, A. Braun, M. Cococcioni, M. Calandra, N. Marzari, D. Passerone, +"Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments +and first-principles simulations", Phys. Rev. Research 2, 033265 (2020) + Finally you should cite properly the Quantum Espresso package. ------------------------------------------------------------------------