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quantum-espresso
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Subtle bug fix: zue was not correct after an elop calculation because 

for the last k point pcxpsi was calculated at k+dk and not at k.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6151 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso 2009-11-16 13:16:46 +00:00
parent 2b01f92978
commit ddc33a4590
1 changed files with 5 additions and 0 deletions
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PH/solve_e_nscf.f90
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@ -87,6 +87,11 @@ subroutine solve_e_nscf( avg_iter, thresh, ik, ipol, dvscfs, auxr )
nrec = (ipol - 1) * nksq + ik
call davcio (dpsi, lrdwf, iudwf, nrec, -1)
call pcgreen (avg_iter, thresh, ik, et (1, ik))
!
! The pcxpsi on file could be at k+dk and cannot be used by the following
! codes that require pcxpsi at k.
!
this_pcxpsi_is_on_file(ik,ipol)=.false.
return
end subroutine solve_e_nscf