Pwscf Exc
PWSCF EXC FUNCTIONAL NAMES
List of translations from libxc numerical iexc values to pwscf "dft_shortnames" as presently implemented in src/upfout.f90 and upfout_r.f90
iexc==3 .or. iexc==-001009, 'functional="PZ"'
iexc==4 .or. iexc==-101130, 'functional="PBE"'
iexc==-109134, 'functional="PW91"'
iexc==-116133, 'functional="PBESOL"'
iexc==-102130, 'functional="REVPBE"'
iexc==-106132, 'functional="BP"'
iexc==-106131, 'functional="BLYP"'
iexc==-118130, 'functional="WC"'
List of all pwscf dft_shortnames from expresso-5.0.2
!
! Copyright (C) 2004-2012 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-------------------------------------------------------------------
module funct
!-------------------------------------------------------------------
! This module contains data defining the DFT functional in use
! and a number of functions and subroutines to manage them.
!
!
! dft is the exchange-correlation functional, described by
! one of the following keywords ("dft_shortname"):
! "pz" = "sla+pz" = Perdew-Zunger LDA
! "bp" = "b88+p86" = Becke-Perdew grad.corr.
! "pw91" = "sla+pw+ggx+ggc" = PW91 (aka GGA)
! "blyp" = "sla+b88+lyp+blyp" = BLYP
! "pbe" = "sla+pw+pbx+pbc" = PBE
! "revpbe"= "sla+pw+rpb+pbc" = revPBE (Zhang-Yang)
! "pbesol"= "sla+pw+psx+psc" = PBEsol
! "q2d" = "sla+pw+q2dx+q2dc" = PBEQ2D
! "hcth" = "nox+noc+hcth+hcth" = HCTH/120
! "olyp" = "nox+lyp+optx+blyp" = OLYP
! "wc" = "sla+pw+wcx+pbc" = Wu-Cohen
! "sogga = "sla+pw+sox+pbec" = SOGGA
! "tpss" = "sla+pw+tpss+tpss" = TPSS Meta-GGA
! "m06l" = "nox+noc+m6lx+m6lc" = M06L Meta-GGA
! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0
! "hse" = "sla+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof
! (HSE 06, see note below)
! "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
! "vdw-df"= "sla+pw+rpb+vdw1" = vdW-DF
! "vdw-df2"="sla+pw+rw86+vdw2" = vdW-DF2
! "vdw-df-c09"="sla+pw+c09x+vdw1"
! "vdw-df2-c09"="sla+pw+c09x+vdw2"
! or by any nonconflicting combination of the following keywords
! (case-insensitive):
!
! Exchange: "nox" none iexch=0
! "sla" Slater (alpha=2/3) iexch=1 (default)
! "sl1" Slater (alpha=1.0) iexch=2
! "rxc" Relativistic Slater iexch=3
! "oep" Optimized Effective Potential iexch=4
! "hf" Hartree-Fock iexch=5
! "pb0x" PBE0 (Slater*0.75+HF*0.25) iexch=6
! "b3lp" B3LYP(Slater*0.80+HF*0.20) iexch=7
! "kzk" Finite-size corrections iexch=8
!
! Correlation: "noc" none icorr=0
! "pz" Perdew-Zunger icorr=1 (default)
! "vwn" Vosko-Wilk-Nusair icorr=2
! "lyp" Lee-Yang-Parr icorr=3
! "pw" Perdew-Wang icorr=4
! "wig" Wigner icorr=5
! "hl" Hedin-Lunqvist icorr=6
! "obz" Ortiz-Ballone form for PZ icorr=7
! "obw" Ortiz-Ballone form for PW icorr=8
! "gl" Gunnarson-Lunqvist icorr=9
! "b3lp" B3LYP (same as "vwn") icorr=10
! "kzk" Finite-size corrections icorr=11
!
! Gradient Correction on Exchange:
! "nogx" none igcx =0 (default)
! "b88" Becke88 (beta=0.0042) igcx =1
! "ggx" Perdew-Wang 91 igcx =2
! "pbx" Perdew-Burke-Ernzenhof exch igcx =3
! "rpb" revised PBE by Zhang-Yang igcx =4
! "hcth" Cambridge exch, Handy et al igcx =5
! "tpss" TPSS meta-gga igcx =7
! "optx" Handy's exchange functional igcx =6
! "pb0x" PBE0 (PBE exchange*0.75) igcx =8
! "b3lp" B3LYP (Becke88*0.72) igcx =9
! "psx" PBEsol exchange igcx =10
! "wcx" Wu-Cohen igcx =11
! "hse" HSE screened exchange igcx =12
! "rw86" revised PW86 igcx =13
! "pbe" same as PBX, back-comp. igcx =14
! "meta" same as TPSS, back-comp. igcx =15
! "c09x" Cooper 09 igcx =16
! "sox" sogga igcx =17
! "m6lx" M06L exchange Meta-GGA igcx =18
! "q2dx" Q2D exchange grad corr igcx =19
!
! Gradient Correction on Correlation:
! "nogc" none igcc =0 (default)
! "p86" Perdew86 igcc =1
! "ggc" Perdew-Wang 91 corr. igcc =2
! "blyp" Lee-Yang-Parr igcc =3
! "pbc" Perdew-Burke-Ernzenhof corr igcc =4
! "hcth" Cambridge corr, Handy et al igcc =5
! "tpss" TPSS meta-gga igcc =6
! "b3lp" B3LYP (Lee-Yang-Parr*0.81) igcc =7
! "psc" PBEsol corr igcc =8
! "pbe" same as PBX, back-comp. igcc =9
! "meta" same as TPSS, back-comp. igcc =10
! "m6lc" M06L corr Meta-GGA igcc =11
! "q2dc" Q2D correlation grad corr igcc =12
!
! Van der Waals functionals (nonlocal term only)
! "nonlc" none inlc =0 (default)
! "vdw1" vdW-DF1 inlc =1
! "vdw2" vdW-DF2 inlc =2
!
! References:
! pz J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
! vwn S.H.Vosko, L.Wilk, M.Nusair, Can.J.Phys. 58,1200(1980)
! wig E.P.Wigner, Trans. Faraday Soc. 34, 67 (1938)
! hl L.Hedin and B.I.Lundqvist, J. Phys. C4, 2064 (1971)
! gl O.Gunnarsson and B.I.Lundqvist, PRB 13, 4274 (1976)
! pw J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
! obpz G.Ortiz and P.Ballone, PRB 50, 1391 (1994)
! obpw as above
! b88 A.D.Becke, PRA 38, 3098 (1988)
! p86 J.P.Perdew, PRB 33, 8822 (1986)
! pbe J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
! pw91 J.P.Perdew and Y. Wang, PRB 46, 6671 (1992)
! blyp C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988)
! hcth Handy et al, JCP 109, 6264 (1998)
! olyp Handy et al, JCP 116, 5411 (2002)
! revPBE Zhang and Yang, PRL 80, 890 (1998)
! pbesol J.P. Perdew et al., PRL 100, 136406 (2008)
! q2d L. Chiodo et al., PRL 108, 126402 (2012)
! rw86 E. Amonn D. Murray et al, J. Chem. Theory comp. 5, 2754 (2009)
! wc Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
! kzk H.Kwee, S. Zhang, H. Krakauer, PRL 100, 126404 (2008)
! pbe0 J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996)
! hse Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003)
! Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
! b3lyp P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch
! J.Phys.Chem 98, 11623 (1994)
! vdW-DF M. Dion et al., PRL 92, 246401 (2004)
! T. Thonhauser et al., PRB 76, 125112 (2007)
! vdw-DF2 Lee et al., Phys. Rev. B 82, 081101 (2010)
! c09x V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010)
! tpss J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria,
! PRL 91, 146401 (2003)
! sogga Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008)
! m06l Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006)
!
! NOTE ABOUT HSE: there are two slight deviations with respect to the HSE06
! functional as it is in Gaussian code (that is considered as the reference
! in the chemistry community):
! - The range separation in Gaussian is precisely 0.11 bohr^-1,
! instead of 0.106 bohr^-1 in this implementation
! - The gradient scaling relation is a bit more complicated
! [ see: TM Henderson, AF Izmaylov, G Scalmani, and GE Scuseria,
! J. Chem. Phys. 131, 044108 (2009) ]
! These two modifications accounts only for a 1e-5 Ha difference for a
! single He atom. Info by Fabien Bruneval
!