From 81c951cfc5cddb4e1ddfc3d3ec18f431e9e0b03c Mon Sep 17 00:00:00 2001
From: Simon Pintarelli <simon.pintarelli@cscs.ch>
Date: Sun, 14 Jul 2024 20:34:05 +0200
Subject: [PATCH] strictly enforce ne

---
 src/dft/newton_minimization_smearing.hpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/dft/newton_minimization_smearing.hpp b/src/dft/newton_minimization_smearing.hpp
index 733a44d..17a1ff1 100644
--- a/src/dft/newton_minimization_smearing.hpp
+++ b/src/dft/newton_minimization_smearing.hpp
@@ -30,7 +30,7 @@ newton_minimization_chemical_potential(
 {
   // Newton finds the minimum, not necessarily N(mu) == ne, tolerate up to `tol_ne` difference in
   // number of electrons if |N(mu_0) -ne| > tol_ne an error is thrown.
-  const double tol_ne = 1e-2;
+  const double tol_ne = 1e-10;
 
   double mu = mu0;
   int iter{0};