Commit 7bf0e010 authored by Daniel Wortmann's avatar Daniel Wortmann

Added charge density convergence as criterion to start new relaxation step. Fixes #318

parent a4b8e896
......@@ -98,6 +98,7 @@ CONTAINS
results%force_old(:,:)=forcetot !Store for next iteration
results%force=0.0
l_relax=sum<input%force_converged
l_relax=l_relax.and.(input%mindistance<=results%last_distance)
IF (.NOT.l_relax) THEN
WRITE (6,8020) input%force_converged,sum
8020 FORMAT ('No new postions, force convergence required=',f8.5,'; max force distance=',f8.5)
......
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