Commit 0b90def0 authored by giannozz's avatar giannozz

Minor change: calculation of weights is performed also in 'bands' calculation.

Needed for Berkelwy GW interface. Beware unexpected side effects


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8778 c92efa57-630b-4861-b058-cf58834340f0
parent 0969f525
......@@ -232,7 +232,7 @@ The files so produced are suitable for use with \texttt{xbs}, a very simple
X-windows utility to display molecules, available at:\\
\texttt{http://www.ccl.net/cca/software/X-WINDOW/xbsa/README.shtml}
\item \texttt{PW/tools/kvecs\_FS.x}, \texttt{PW/tools/bands\_FS.x}: utilities for Fermi Surface plotting
using XCrySDen
using XCrySDen (contributed by the late Prof. Eyvaz)
\end{itemize}
\newpage\section{Using \PWscf}
......
......@@ -14,7 +14,7 @@
!
USE kinds, ONLY : DP
USE bp, ONLY : lelfield, lberry
USE control_flags, ONLY : lbands, io_level
USE control_flags, ONLY : io_level
USE ener, ONLY : ef
USE io_global, ONLY : stdout, ionode
USE io_files, ONLY : iunwfc, nwordwfc, iunefield
......@@ -62,7 +62,7 @@
! ... calculate weights of Kohn-Sham orbitals
! ... may be needed in further calculations such as phonon
!
IF ( .NOT. lbands ) CALL weights ( )
CALL weights ( )
!
! ... Note that if you want to use more k-points for the phonon
! ... calculation then those needed for self-consistency, you can,
......
......@@ -86,7 +86,7 @@ SUBROUTINE setup()
!
INTEGER :: na, nt, is, ierr, ibnd, ik
LOGICAL :: magnetic_sym, skip_equivalence=.FALSE.
REAL(DP) :: iocc, ionic_charge
REAL(DP) :: iocc, ionic_charge, one
!
LOGICAL, EXTERNAL :: check_para_diag
INTEGER, EXTERNAL :: set_Hubbard_l
......@@ -473,8 +473,13 @@ SUBROUTINE setup()
! ... If some symmetries of the lattice are missing in the crystal,
! ... "irreducible_BZ" computes the missing k-points.
!
IF ( .NOT. lbands ) CALL irreducible_BZ (nrot, s, nsym, time_reversal, &
magnetic_sym, at, bg, npk, nkstot, xk, wk, t_rev)
IF ( .NOT. lbands ) THEN
CALL irreducible_BZ (nrot, s, nsym, time_reversal, &
magnetic_sym, at, bg, npk, nkstot, xk, wk, t_rev)
ELSE
one = SUM (wk(1:nkstot))
IF ( one > 0.0_dp ) wk(1:nkstot) = wk(1:nkstot) / one
END IF
!
! ... if dynamics is done the system should have no symmetries
! ... (inversion symmetry alone is allowed)
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment