tqr=.true. + PAW + noncollinear/spin-orbit was not implemented.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6879 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 08:49:42 +00:00 · 2010-07-05 08:49:42 +00:00 · 81dc743ac1
parent 8b8a87d5b1
commit 81dc743ac1
1 changed files with 3 additions and 0 deletions
--- a/PW/realus.f90
+++ b/PW/realus.f90
@ -1134,6 +1134,8 @@ MODULE realus
      USE uspp_param,       ONLY : upf, nh, nhm
      USE noncollin_module, ONLY : noncolin, nspin_mag
      USE spin_orb,         ONLY : domag, lspinorb
+      USE dfunct,           ONLY : add_paw_to_deeq
+
      !
      IMPLICIT NONE
      !
@ -1181,6 +1183,7 @@ MODULE realus
      CALL start_clock( 'newd' )
      !
      CALL newq_r(v%of_r,deeq,.false.)
+      IF (noncolin) call add_paw_to_deeq(deeq)
      !
      DO ia = 1, nat
         !