update output formats

Author: mohanchen

source/source_esolver/esolver_ks.cpp

@@ -237,8 +237,15 @@ void ESolver_KS<T, Device>::runner(UnitCell& ucell, const int istep)
     bool conv_esolver = false;
     this->niter = this->maxniter;
     this->diag_ethr = PARAM.inp.pw_diag_thr;
+    this->scf_nmax_flag = false; // mohan add 2025-09-21
     for (int iter = 1; iter <= this->maxniter; ++iter)
-    {
+	{
+        // mohan add 2025-09-21
+		if(iter == this->maxniter)
+		{
+			this->scf_nmax_flag=true;
+		}
+
 		//----------------------------------------------------------------
 		// 3) initialization of SCF iterations
 		//----------------------------------------------------------------

source/source_esolver/esolver_ks.h

@@ -83,6 +83,8 @@ class ESolver_KS : public ESolver_FP
     int maxniter;               //! maximum iter steps for scf
     int niter;                  //! iter steps actually used in scf
     bool oscillate_esolver = false; // whether esolver is oscillated
+
+    bool scf_nmax_flag = false; // whether scf has reached nmax, mohan add 20250921
 };
 } // namespace ModuleESolver
 #endif

source/source_esolver/lcao_after_scf.cpp

@@ -41,8 +41,7 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep, const
 			out_flag = true;
 		}
 	}
-	//else if(iter == PARAM.inp.scf_nmax || conv_esolver) // we should output information when scf_nmax reached, fix this later 2025-09-21 by mohan
-	else if(conv_esolver)
+	else if(conv_esolver || this->scf_nmax_flag) // mohan add scf_nmax_flag on 20250921
 	{
 		out_flag = true;
 	}

tests/03_NAO_multik/18_NO_KP_OH2/INPUT

@@ -5,26 +5,26 @@ calculation     scf
 
 nbands			6
 symmetry		0
-pseudo_dir	../../PP_ORB
-orbital_dir	../../PP_ORB
+pseudo_dir	    ../../PP_ORB
+orbital_dir	    ../../PP_ORB
 gamma_only      0
 
 #Parameters (2.Iteration)
 ecutwfc			20
-scf_thr				1e-8
-scf_nmax			1
+scf_thr			1e-8
+scf_nmax		1
 
 #Parameters (3.Basis)
 basis_type		lcao
 
 #Parameters (4.Smearing)
-smearing_method		gauss
-smearing_sigma			0.002
+smearing_method	gauss
+smearing_sigma	0.002
 
 #Parameters (5.Mixing)
 mixing_type		broyden
 mixing_beta		0.7
 mixing_gg0      0.0
 
-out_mat_hs2  1 5
+out_mat_hs2     1 5
 ks_solver       scalapack_gvx