From 7468cc91bff5e4ad4f97be6b5da5c48f1c00dbae Mon Sep 17 00:00:00 2001
From: Marcel Mueller <63649718+marcelmbn@users.noreply.github.com>
Date: Tue, 15 Aug 2023 16:24:58 +0200
Subject: [PATCH] Modified convergence condition such that the energy change
 does not necessarily has to be negative (-> exactly zero should also be okay)

---
 src/optimizer.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/optimizer.f90 b/src/optimizer.f90
index 300e0f004..dcf85371a 100644
--- 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