deepmodeling · mohanchen · Oct 13, 2025 · Oct 11, 2025 · Oct 11, 2025 · Oct 13, 2025
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -147,7 +147,6 @@
     - [out\_band](#out_band)
     - [out\_proj\_band](#out_proj_band)
     - [out\_stru](#out_stru)
-    - [out\_bandgap](#out_bandgap)
     - [out\_level](#out_level)
     - [out\_alllog](#out_alllog)
     - [out\_mat\_hs](#out_mat_hs)
@@ -1844,14 +1843,6 @@ These variables are used to control the output of properties.
 - **Description**: Whether to output structure files per ionic step in geometry relaxation calculations into `OUT.${suffix}/STRU_ION${istep}_D`, where `${istep}` is the ionic step.
 - **Default**: False
 
-### out_bandgap
-
-- **Type**: Boolean
-- **Description**: Whether to print the bandgap per electronic iteration into `OUT.${suffix}/running_${calculation}.log`. The value of bandgaps can be obtained by searching for the keyword:
-  - [nupdown](#nupdown) > 0: `E_bandgap_up` and `E_bandgap_dw`
-  - [nupdown](#nupdown) = 0: `E_bandgap`
-- **Default**: False
-
 ### out_level
 
 - **Type**: String

diff --git a/docs/advanced/interface/TB2J.md b/docs/advanced/interface/TB2J.md
@@ -66,7 +66,6 @@ out_mul                        1
 #Parameters (4.Relaxation)
 ks_solver                      genelpa
 scf_nmax                       200
-out_bandgap                    0
 
 #Parameters (5.LCAO)
 basis_type                     lcao

diff --git a/examples/03_spin_polarized/ATOM/INPUT b/examples/03_spin_polarized/ATOM/INPUT
@@ -46,7 +46,6 @@ cal_force          1
 cal_stress         1
 out_stru           1  # print STRU in OUT
 out_chg            0  # print CHG or not
-out_bandgap        1  # if bandgap and mul out, chg will out
 out_mul            1  # print Mulliken charge and mag of atom in mulliken.txt
 # out_wfc_lcao       1
 # out_interval       1

diff --git a/examples/19_dftu/NiO/INPUT b/examples/19_dftu/NiO/INPUT
@@ -28,7 +28,6 @@ dft_plus_u    1
 orbital_corr    2 2 -1
 hubbard_u    5.0 5.0 0.0
 
-out_bandgap 1
 out_chg 1
 out_mul 1
 

diff --git a/examples/relax/pw_output/INPUT b/examples/relax/pw_output/INPUT
@@ -37,7 +37,6 @@ out_dos         1  # dos.txt g
 out_elf         1  # elf.txt
 out_band        1  # eig.txt
 out_stru        1  # g
-out_bandgap     1
 
 out_app_flag    0
 

diff --git a/source/source_esolver/esolver_ks.cpp b/source/source_esolver/esolver_ks.cpp
@@ -308,23 +308,20 @@ template <typename T, typename Device>
 void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& iter, bool &conv_esolver)
 {
 
+    //----------------------------------------------------------------
+    // 1) print out band gap 
+    //----------------------------------------------------------------
+    if (!PARAM.globalv.two_fermi)
+    {
+        this->pelec->cal_bandgap();
+    }
+    else
+    {
+        this->pelec->cal_bandgap_updw();
+    }
+
 	if(iter % PARAM.inp.out_freq_elec == 0)
 	{
-		//----------------------------------------------------------------
-		// 1) print out band gap 
-		//----------------------------------------------------------------
-		if (PARAM.inp.out_bandgap)
-		{
-			if (!PARAM.globalv.two_fermi)
-			{
-				this->pelec->cal_bandgap();
-			}
-			else
-			{
-				this->pelec->cal_bandgap_updw();
-			}
-		}
-
 		//----------------------------------------------------------------
 		// 2) print out eigenvalues and occupations
 		//----------------------------------------------------------------

diff --git a/source/source_estate/elecstate_energy.cpp b/source/source_estate/elecstate_energy.cpp
@@ -16,7 +16,8 @@ void ElecState::cal_bandgap()
         this->bandgap = 0.0;
         return;
     }
-    int nbands = PARAM.inp.nbands;
+    // int nbands = PARAM.inp.nbands;
+    int nbands = this->ekb.nc;
     int nks = this->klist->get_nks();
     double homo = this->ekb(0, 0);
     double lumo = this->ekb(0, nbands - 1);
@@ -47,7 +48,8 @@ void ElecState::cal_bandgap_updw()
         this->bandgap_dw = 0.0;
         return;
     }
-    int nbands = PARAM.inp.nbands;
+    // int nbands = PARAM.inp.nbands;
+    int nbands = this->ekb.nc;
     int nks = this->klist->get_nks();
     double homo_up = this->ekb(0, 0);
     double lumo_up = this->ekb(0, nbands - 1);

diff --git a/source/source_estate/elecstate_print.cpp b/source/source_estate/elecstate_print.cpp
@@ -276,20 +276,17 @@ void print_etot(const Magnetism& magnet,
     }
 
     // print out the band gap if needed
-    if (PARAM.inp.out_bandgap)
+    if (!PARAM.globalv.two_fermi)
     {
-        if (!PARAM.globalv.two_fermi)
-        {
-            titles.push_back("E_bandgap");
-            energies_Ry.push_back(elec.bandgap);
-        }
-        else
-        {
-            titles.push_back("E_bandgap_up");
-            energies_Ry.push_back(elec.bandgap_up);
-            titles.push_back("E_bandgap_dw");
-            energies_Ry.push_back(elec.bandgap_dw);
-        }
+        titles.push_back("E_bandgap");
+        energies_Ry.push_back(elec.bandgap);
+    }
+    else
+    {
+        titles.push_back("E_bandgap_up");
+        energies_Ry.push_back(elec.bandgap_up);
+        titles.push_back("E_bandgap_dw");
+        energies_Ry.push_back(elec.bandgap_dw);
     }
     energies_eV.resize(energies_Ry.size());
     std::transform(energies_Ry.begin(), energies_Ry.end(), energies_eV.begin(), [](double ener) {

diff --git a/source/source_estate/test/elecstate_print_test.cpp b/source/source_estate/test/elecstate_print_test.cpp
@@ -135,7 +135,6 @@ TEST_F(ElecStatePrintTest, PrintEtot)
     PARAM.input.efield_flag = true;
     PARAM.input.gate_flag = true;
     PARAM.sys.two_fermi = true;
-    PARAM.input.out_bandgap = true;
     GlobalV::MY_RANK = 0;
     PARAM.input.basis_type = "pw";
     PARAM.input.nspin = 2;
@@ -221,7 +220,6 @@ TEST_F(ElecStatePrintTest, PrintEtotColorS2)
     PARAM.input.efield_flag = true;
     PARAM.input.gate_flag = true;
     PARAM.sys.two_fermi = true;
-    PARAM.input.out_bandgap = true;
     PARAM.input.nspin = 2;
     GlobalV::MY_RANK = 0;
 
@@ -251,7 +249,6 @@ TEST_F(ElecStatePrintTest, PrintEtotColorS4)
     PARAM.input.efield_flag = true;
     PARAM.input.gate_flag = true;
     PARAM.sys.two_fermi = true;
-    PARAM.input.out_bandgap = true;
     PARAM.input.nspin = 4;
     PARAM.input.noncolin = true;
     GlobalV::MY_RANK = 0;

diff --git a/source/source_io/module_parameter/input_parameter.h b/source/source_io/module_parameter/input_parameter.h
@@ -379,7 +379,6 @@ struct Input_para
     std::string out_level = "ie";         ///< control the output information.
     std::vector<int> out_dmr = {0, 8};    ///< output density matrix in real space DM(R)
     std::vector<int> out_dmk = {0, 8};    ///< output density matrix in reciprocal space DM(k)
-    bool out_bandgap = false;             ///< QO added for bandgap printing
     std::vector<int> out_mat_hs = {0, 8}; ///< output H matrix and S matrix in local basis.
     std::vector<int> out_mat_tk = {0, 8}; ///< output T(k) matrix in local basis.
     std::vector<int> out_mat_l = {0, 8};  ///< output L matrix in local basis.

diff --git a/source/source_io/read_input_item_output.cpp b/source/source_io/read_input_item_output.cpp
@@ -235,12 +235,6 @@ void ReadInput::item_output()
         sync_intvec(input.out_dmr, 2, 0);
         this->add_item(item);
     }
-    {
-        Input_Item item("out_bandgap");
-        item.annotation = "if true, print out bandgap";
-        read_sync_bool(input.out_bandgap);
-        this->add_item(item);
-    }
     {
         Input_Item item("out_mat_hs");
         item.annotation = "output H and S matrix (with precision 8)";

diff --git a/tests/01_PW/078_PW_S2_elec_add/INPUT b/tests/01_PW/078_PW_S2_elec_add/INPUT
@@ -28,7 +28,6 @@ mixing_type		plain
 mixing_beta		0.7
 
 nupdown             1.0
-out_bandgap         1
 
 cal_force           1
 cal_stress          1
diff --git a/tests/01_PW/209_PW_DFTHALF/INPUT b/tests/01_PW/209_PW_DFTHALF/INPUT
@@ -26,7 +26,4 @@ mixing_beta     0.7
 
 dft_functional PBE
 
-#OUT
-out_bandgap true
-
 pw_seed 1