diff --git a/Doc/release-notes b/Doc/release-notes index fdbc1d6ea..e8abd3752 100644 --- a/Doc/release-notes +++ b/Doc/release-notes @@ -5,7 +5,7 @@ New in svn version * GWW replaced by GWL (using Lanczos chains) * turboTDDFT: pseudo_Hamiltonians, Davidson-like diagonalization * PWCOND with DFT+U - * New functional 'gau-pbe' + * New functionals: gau-pbe, PW86 (unrevised), B86B * Added the subdirectory FD in PHonon. Calculation of phonon dispersions using the finite displacements supercell approach. * dynmat.x can calculate phonon contribution to dielectric tensor diff --git a/Modules/funct.f90 b/Modules/funct.f90 index c6ffde83b..49240dbd6 100644 --- a/Modules/funct.f90 +++ b/Modules/funct.f90 @@ -191,6 +191,8 @@ module funct ! obpw as above ! b88 A.D.Becke, PRA 38, 3098 (1988) ! p86 J.P.Perdew, PRB 33, 8822 (1986) + ! pw86 J.P.Perdew, PRB 33, 8800 (1986) + ! b86b A.D.Becke, J.Chem.Phys. 85, 7184 (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) diff --git a/PW/Doc/user_guide.tex b/PW/Doc/user_guide.tex index 49c758834..75b0275f4 100644 --- a/PW/Doc/user_guide.tex +++ b/PW/Doc/user_guide.tex @@ -160,6 +160,8 @@ We quote in particular: Other relevant contributions to \PWscf: \begin{itemize} + \item Alberto Otero de la Roza (Merced Univ.) contributed PW86 (unrevised) + and B86B functionals. \item Xiaochuan Ge (SISSA) contributed Smart MonteCarlo Langevin dynamics \item Yves Ferro (Univ. Provence) contributed SOGGA and M06L functionals \item Minoru Otani (AIST), Yoshio Miura (Tohoku U.),