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

fortran ! ! 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 !