refactor: output the latest structure to STRU_NOW.cif in relax/cell-relax (#6587)

Co-authored-by: root <pxlxingliang>

Author: pxlxingliang

source/module_relax/relax_driver.cpp

@@ -108,6 +108,11 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
                                   need_orb,
                                   PARAM.globalv.deepks_setorb,
                                   GlobalV::MY_RANK);
+            
+            ModuleIO::CifParser::write(PARAM.globalv.global_out_dir + "STRU_NOW.cif",
+                                       ucell,
+                                       "# Generated by ABACUS ModuleIO::CifParser",
+                                       "data_?");
 
             if (Ions_Move_Basic::out_stru)
             {
@@ -121,10 +126,6 @@ void Relax_Driver::relax_driver(ModuleESolver::ESolver* p_esolver, UnitCell& uce
                                       need_orb,
                                       PARAM.globalv.deepks_setorb,
                                       GlobalV::MY_RANK);
-                ModuleIO::CifParser::write(PARAM.globalv.global_out_dir + "STRU_NOW.cif",
-                                           ucell,
-                                           "# Generated by ABACUS ModuleIO::CifParser",
-                                           "data_?");
             }
 
             ModuleIO::output_after_relax(stop, p_esolver->conv_esolver, GlobalV::ofs_running);