From 96d5e833562b7e007ec9371edc30e91bb8591e53 Mon Sep 17 00:00:00 2001
From: someone <renhongxu0820@hotmail.com>
Date: Sat, 31 Jan 2026 02:32:45 +0800
Subject: [PATCH] Life Savior

---
 source/source_esolver/esolver_ks_pw.cpp | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp
index 511ccf3b5f..d017c64cf9 100644
--- a/source/source_esolver/esolver_ks_pw.cpp
+++ b/source/source_esolver/esolver_ks_pw.cpp
@@ -307,10 +307,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                 if (PARAM.inp.exx_thr_type == "energy")
                 {
                     dexx = exx_helper.cal_exx_energy(this->stp.psi_t);
-                }
-                exx_helper.set_psi(this->stp.psi_t);
-                if (PARAM.inp.exx_thr_type == "energy")
-                {
+                    exx_helper.set_psi(this->stp.psi_t);
                     dexx -= exx_helper.cal_exx_energy(this->stp.psi_t);
                     // std::cout << "dexx = " << dexx << std::endl;
                 }
@@ -319,6 +316,10 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                 conv_esolver = exx_helper.exx_after_converge(iter, conv_ene);
                 if (!conv_esolver)
                 {
+                    if (PARAM.inp.exx_thr_type != "energy")
+                    {
+                        exx_helper.set_psi(this->stp.psi_t);
+                    }
                     auto duration = std::chrono::high_resolution_clock::now() - start;
                     std::cout << " Setting Psi for EXX PW Inner Loop took "
                               << std::chrono::duration_cast<std::chrono::milliseconds>(duration).count() / 1000.0 << "s"