On Thu, 2015-03-26 at 16:52 +0430, Mohammad Sandoghchi wrote:
> Regarding my previous email, it seems that the problem is due to the
> fact that lines 309-328 of new projwfc.f90 is not doing the same job
> as its previous counterpart.
I guess something went wrong in this commit:
http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%
2Fespresso%2FPP%2Fsrc%2Fprojwfc.f90&r1=10272&r2=10273
Please try the attached patch (save it in PP/src/, then
"patch < projwfc.diffs"), report if it fixes the problem
Paolo
> Best regards
> Mohammad Sandoghchi
>
> --
> PhD student
> Department of Physics
> Sharif University of Technology
> Tehran, Islamic Republic of Iran
>
> email:mohammadsandoghchi at gmail dot com
>
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Index: projwfc.f90
===================================================================
--- projwfc.f90 (revision 11461)
+++ projwfc.f90 (working copy)
@@ -308,19 +308,19 @@
nlmchi(nwfc)%n = n
nlmchi(nwfc)%l = l
nlmchi(nwfc)%m = m
- nlmchi(nwfc)%ind = m
- nlmchi(nwfc)%jj = 0.d0
+ nlmchi(nwfc)%ind= m
+ nlmchi(nwfc)%jj = 0.d0
ENDDO
IF ( noncolin) THEN
DO m = 1, 2 * l + 1
- nlmchi(nwfc+2*l+1)%na = na
- nlmchi(nwfc+2*l+1)%n = n
- nlmchi(nwfc+2*l+1)%l = l
- nlmchi(nwfc+2*l+1)%m = m
- nlmchi(nwfc+2*l+1)%ind = m+2*l+1
- nlmchi(nwfc+2*l+1)%jj = 0.d0
+ nwfc=nwfc+1
+ nlmchi(nwfc)%na = na
+ nlmchi(nwfc)%n = n
+ nlmchi(nwfc)%l = l
+ nlmchi(nwfc)%m = m
+ nlmchi(nwfc)%ind= m+2*l+1
+ nlmchi(nwfc)%jj = 0.d0
END DO
- nwfc=nwfc+2*l+1
ENDIF
ENDIF
ENDIF
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