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Yet another hour wasted thanks to a misleading comment: previously removed 

variable "qnorm" was actually needed to ensure correct allocation (via
allocate_nlpot) of variables used by EXX with USPP and PAW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13926 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2017-10-16 20:41:31 +00:00
parent 0253178db1
commit db2061d1b4
2 changed files with 18 additions and 5 deletions
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7
Doc/release-notes
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@ -19,10 +19,11 @@ New in 6.2 version:
Fixed in 6.2 version
* Bug in DFPT with a constrained magnetization for insulators
* DFPT with constrained magnetization for insulators wasn't working
(r13915)
* virtual.x was linking a duplicate obsolete "pseudo" module, leading
to an "unrecognized dft" error (fix provided by Stefano Dal Forno)
* virtual.x was linking a duplicate obsolete "pseudo" module, leading to
"unrecognized dft" error (fix provided by Stefano Dal Forno, r13910)
* NEB + EXX works again (r13851)

16
PW/src/exx.f90
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@ -243,13 +243,15 @@ MODULE exx
gkcut = ecutwfc/tpiba2
exx_fft%gcutmt = ecutfock / tpiba2
ELSE
!
!
gkcut = 0.0_dp
DO ik = 1,nks
gkcut = MAX ( gkcut, sqrt( sum(xk(:,ik)**2) ) )
ENDDO
CALL mp_max( gkcut, inter_pool_comm )
! Alternatively, variable "qnorm" earlier computed in "exx_grid_init"
! could be used as follows:
! gkcut = ( sqrt(ecutwfc/tpiba2) + qnorm )**2
gkcut = ( sqrt(ecutwfc/tpiba2) + gkcut )**2
!
! The following instruction may be needed if ecutfock \simeq ecutwfc
@ -430,7 +432,7 @@ MODULE exx
USE cell_base, ONLY : bg, at
USE spin_orb, ONLY : domag
USE noncollin_module, ONLY : nspin_lsda
USE klist, ONLY : xk, wk, nkstot, nks
USE klist, ONLY : xk, wk, nkstot, nks, qnorm
USE wvfct, ONLY : nbnd
USE start_k, ONLY : nk1,nk2,nk3
USE control_flags, ONLY : iverbosity
@ -640,6 +642,16 @@ MODULE exx
CALL exx_grid_check ( xk_collect(:,:) )
DEALLOCATE( xk_collect )
!
! qnorm = max |q|, used in allocate_nlpot to compute the maximum size
! of some arrays (e.g. qrad) - beware: needed for US/PAW+EXX
!
qnorm = 0.0_dp
DO iq = 1,nkqs
DO ik = 1,nks
qnorm = max(qnorm, sqrt( sum((xk(:,ik)-xkq_collect(:,iq))**2) ))
ENDDO
ENDDO
!
CALL stop_clock ('exx_grid')
!
RETURN