From 9908b42ba1bc36f6d9ca5cd808eea88c14226f22 Mon Sep 17 00:00:00 2001
From: Philipp Pracht <research@philipp-pracht.de>
Date: Thu, 10 Oct 2024 18:05:41 +0200
Subject: [PATCH] Fix maxcycle stop in ANCOPT so that microiterations don't
 overshoot

---
 src/optimize/ancopt.f90 | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/optimize/ancopt.f90 b/src/optimize/ancopt.f90
index de440835..287f46b5 100644
--- a/src/optimize/ancopt.f90
+++ b/src/optimize/ancopt.f90
@@ -221,6 +221,8 @@ subroutine ancopt(mol,calc,etot,grd,pr,wr,iostatus)
       esave = etot !> save energy before relaxation
 !>--- call the actual relaxation routine
 !>    this routine will perform [maxmicro] relaxation steps
+      if(iter+maxmicro >= maxcycle) maxmicro = maxcycle - iter
+!>    [maxmicro] need to be adapted to not overshoot maxcycle
       call relax(molopt,calc,OPT,iter,maxmicro,etot,grd,  &
             &      ethr,gthr,converged,                  &
             &      pr,wr,ilog,iostatus,avconv)