Commit d1057f2a authored by giannozz's avatar giannozz

Fixed a minor bug in fhi2upf.f90 and a very serious bug in PW91


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/[email protected] c92efa57-630b-4861-b058-cf58834340f0
parent 1335c3b4
......@@ -12,11 +12,14 @@ Incompatible changes in 5.0 version:
* Options 'cubic'/'hexagonal' to CELL_PARAMETERS removed: it is no
longer useful, the code will anyway find the correct sym.ops.
* Options 'bohr'/'angstrom'/'alat' to CELL_PARAMETERS implemented
* -DEXX no longer required for exact exchaneg or hybrid functionals
* -DEXX no longer required for exact exchange or hybrid functionals
* PHonon: input variable 'elph' replaced by 'electron_phonon'
Fixed in 5.0 version
* VERY NASTY bug: PW91 was incorrect (PZ LDA instead of PW)
in all 4.3.x versions
* A few glitches when the standard input is copied to file
* PW: LDA+U crash in the final step of a vc-relax run, due to a
premature deallocation of a variable
* PW: constraint 'atomic direction' on noncolinear magnetization
......
......@@ -83,7 +83,7 @@ module funct
! one of the following keywords ("dft_shortname"):
! "pz" = "sla+pz" = Perdew-Zunger LDA
! "bp" = "b88+p86" = Becke-Perdew grad.corr.
! "pw91" = "pw +ggx+ggc" = PW91 (aka GGA)
! "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)
......@@ -422,7 +422,7 @@ CONTAINS
! special case : PW91 = GGX + GGC
else if ('PW91'.EQ. TRIM(dftout) ) then
call set_dft_value (iexch,1) !Default
call set_dft_value (icorr,1) !Default
call set_dft_value (icorr,4)
call set_dft_value (igcx, 2)
call set_dft_value (igcc, 2)
call set_dft_value (inlc,0) !Default
......
......@@ -249,7 +249,7 @@ SUBROUTINE convert_fhi (upf)
upf%nlcc = nlcc_
!
IF (pspxc == 7) THEN
upf%dft = 'PW'
upf%dft = 'SLA-PW'
ELSE IF (pspxc == 11) THEN
upf%dft = 'PBE'
ELSE
......
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