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Update the documentation

This commit is contained in:
Iurii Timrov 2020-09-04 10:47:03 +02:00
parent e47c39b208
commit 04037d3194
2 changed files with 23 additions and 12 deletions
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20
PW/Doc/INPUT_PW.def
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@ -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).
}
}

15
XSpectra/README
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@ -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.
------------------------------------------------------------------------