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quantum-espresso
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check on number of plane wave (npwx) should be modified 

for parallel execution (npwx is local whereas nbnd is global),
otherwise it fails when using lots of processors.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6263 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ccavazzoni 2009-12-23 22:51:39 +00:00
parent cb6ca1b3ec
commit a17b27ed50
1 changed files with 2 additions and 1 deletions
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3
PW/c_bands.f90
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@ -186,6 +186,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
USE becmod, ONLY : bec_type, becp, calbec, &
allocate_bec_type, deallocate_bec_type
USE klist, ONLY : nks
USE mp_global, ONLY : nproc_pool
!
IMPLICIT NONE
!
@ -208,7 +209,7 @@ SUBROUTINE diag_bands( iter, ik, avg_iter )
!
! ... allocate space for <beta_i|psi_j> - used in h_psi and s_psi
!
IF ( nbndx > npwx ) &
IF ( nbndx > npwx*nproc_pool ) &
CALL errore ( 'diag_bands', 'too many bands, or too few plane waves',1)
!
CALL allocate_bec_type ( nkb, nbnd, becp )