From 02c1c0ac55c86aeb2d134cfdbe41cb482f7e1c79 Mon Sep 17 00:00:00 2001
From: jiebin chen <cmin223@163.com>
Date: Mon, 8 Jun 2026 05:50:50 +0000
Subject: [PATCH] feat(relax): output final CIF structure after relaxation

Add CIF file output for the final relaxed structure.
Fixes #7451
---
 source/source_relax/relax_driver.cpp | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/source/source_relax/relax_driver.cpp b/source/source_relax/relax_driver.cpp
index ef8c9b62e6f..ef97baf4dd7 100644
--- a/source/source_relax/relax_driver.cpp
+++ b/source/source_relax/relax_driver.cpp
@@ -172,6 +172,14 @@ void Relax_Driver::relax_driver(
         ++istep;
     } // end while (istep <= inp.relax_nmax && !stop)
 
+    // output the final relaxed structure in CIF format
+    if (inp.calculation == "relax" || inp.calculation == "cell-relax")
+    {
+        ModuleIO::CifParser::write(PARAM.globalv.global_out_dir + "STRU_FINAL.cif",
+                                   ucell,
+                                   "# Generated by ABACUS ModuleIO::CifParser",
+                                   "data_?");
+    }
 
 	if (inp.calculation == "relax" || inp.calculation == "cell-relax")
 	{