From 9a86b0a012a9d914e2881c0aa1094305ba81cfb9 Mon Sep 17 00:00:00 2001
From: dyzheng <zhengdy@dp.tech>
Date: Tue, 30 Jan 2024 10:15:10 +0800
Subject: [PATCH] Fix: nscf calculation stuck with nspin=2 and LCAO (#3570)

Co-authored-by: dyzheng <zhengdy@bjaisi.com>
---
 source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h
index 49d1f964a1..8a9ce32cd8 100644
--- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h
+++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h
@@ -89,7 +89,7 @@ class HamiltLCAO : public Hamilt<TK>
     // special case for NSPIN=2 , data of HR should be separated into two parts
     // save them in this->hRS2;
     std::vector<TR> hRS2;
-    int refresh_times = 0;
+    int refresh_times = 1;
 
     // sk and hk will be refactored to HamiltLCAO later
     //std::vector<TK> sk;