From 7fdd771af37e0cc94518439e05ae727a190e0d86 Mon Sep 17 00:00:00 2001
From: Liu Xiaohui <liuxh4321@gmail.com>
Date: Fri, 10 May 2024 22:35:45 +0800
Subject: [PATCH] Improve output of H and S matrices: output matrices when the
 self-consistent iteration steps reach scf_nmax, even if the charge density
 doesn't converge. (#4147)

Co-authored-by: liuxiaohui <liuxiaohui@ustc.edu.cn>
---
 source/module_esolver/esolver_ks_lcao.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
index 80c2d94c79..4fb606be36 100644
--- a/source/module_esolver/esolver_ks_lcao.cpp
+++ b/source/module_esolver/esolver_ks_lcao.cpp
@@ -819,7 +819,7 @@ void ESolver_KS_LCAO<TK, TR>::update_pot(const int istep, const int iter)
     ModuleBase::TITLE("ESolver_KS_LCAO", "update_pot");
 
     // print Hamiltonian and Overlap matrix
-    if (this->conv_elec)
+    if (this->conv_elec || iter == GlobalV::SCF_NMAX)
     {
         if (!GlobalV::GAMMA_ONLY_LOCAL && hsolver::HSolverLCAO<TK>::out_mat_hs[0])
         {