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Misplaced variable prevented the print of the zue effective charges. 

Phonon example08 updated.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10859 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2014-04-08 17:09:26 +00:00
parent fb05e0fb7a
commit 1c5e6a0f8a
2 changed files with 4 additions and 4 deletions
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2
PHonon/PH/dynmatrix.f90
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@ -172,7 +172,6 @@ subroutine dynmatrix_new(iq_)
!
if (epsil) call write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn)
IF (zue.AND..NOT.done_zue) THEN
done_zue=.TRUE.
IF (lgamma_gamma) THEN
ALLOCATE(zstar(3,3,nat))
zstar(:,:,:) = 0.d0
@ -200,6 +199,7 @@ subroutine dynmatrix_new(iq_)
zstarue(:,na,icart)=zstar(:,icart,na)
ENDDO
ENDDO
done_zue=.TRUE.
CALL summarize_zue()
DEALLOCATE(zstar)
ELSE

6
PHonon/examples/example08/run_example
View File

@ -113,7 +113,7 @@ cat > c.scf.in << EOF
/
ATOMIC_SPECIES
C 0.0 C.pz-kjpaw.UPF
ATOMIC_POSITIONS
ATOMIC_POSITIONS (alat)
C 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS AUTOMATIC
@ -187,7 +187,7 @@ cat > Cu.scf_pbe.in << EOF
/
ATOMIC_SPECIES
Cu 0.0 Cu.pbe-kjpaw.UPF
ATOMIC_POSITIONS
ATOMIC_POSITIONS (alat)
Cu 0.00 0.00 0.00
K_POINTS AUTOMATIC
4 4 4 1 1 1
@ -246,7 +246,7 @@ ch4 molecule in a cubic box
ATOMIC_SPECIES
H 1.0 H.pz-kjpaw.UPF
C 12.0 C.pz-kjpaw.UPF
ATOMIC_POSITIONS
ATOMIC_POSITIONS (alat)
H 0.080728893 0.080728893 0.080728893
H -0.080728893 -0.080728893 0.080728893
H 0.080728893 -0.080728893 -0.080728893