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As path calculations (NEB and SMD) do not currently work with low and none 

disk_io, I've put a check to prevent the user from doing it. Previously
the code would stop at second path iteration with very confusing
diagonalization errors.
LP


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5895 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
paulatto 2009-09-07 10:12:03 +00:00
parent 21b029beff
commit 640387cc8c
1 changed files with 3 additions and 0 deletions
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PW/input.f90
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@ -1049,6 +1049,9 @@ SUBROUTINE iosys()
!
IF ( lpath ) THEN
!
IF( io_level <= 0) &
CALL errore('iosys', 'NEB and SMD do not work with "disk_io" set to "low" or "none"', 1)
!
nstep_path = nstep
!
IF ( num_of_images < 2 ) &