Modified convergence condition such that the energy change does not n…

…ecessarily has to be negative (-> exactly zero should also be okay)
grimme-lab · Aug 15, 2023 · 7468cc9 · 7468cc9
1 parent 68003b1
commit 7468cc9
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/optimizer.f90 b/src/optimizer.f90
@@ -739,7 +739,7 @@ subroutine relax(env,iter,mol,anc,restart,maxcycle,maxdispl,ethr,gthr, &
    anc%coord = anc%coord + displ * alp
 
 ! conv ?
-   if(abs(echng).lt.ethr.and.gnorm.lt.gthr.and.echng.lt.0) then
+   if(abs(echng).lt.ethr.and.gnorm.lt.gthr.and.echng.lt.1.0e-10_wp) then
       restart=.false.
       converged = .true.
       etot=energy