fixing the sigma value in example input files and adding comments to the ecutwfc keyword (#5451)

* fixing sigma value in input files and adding comments to ecutwfc keyword

* fixing comments in examples using LCAO basis

* fixing comments in examples using LCAO basis

Author: BariumOxide13716

examples/bravais_lattice/fcc_SiO2/INPUT

@@ -3,8 +3,13 @@ INPUT_PARAMETERS
 pseudo_dir              ../../../tests/PP_ORB	
 calculation		scf
 #Parameters (Accuracy)
-ecutwfc			50
+ecutwfc			 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_thr         	1e-8
 scf_nmax		20
 basis_type		pw
 latname			fcc
+
+
+### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
+###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
+###     converged with respect to the energy cutoff.

examples/bravais_lattice/hexagonal_MoS2/INPUT

@@ -3,9 +3,14 @@ INPUT_PARAMETERS
 pseudo_dir              ../../../tests/PP_ORB	
 calculation             scf
 #Parameters (Accuracy)
-ecutwfc			50
+ecutwfc			 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_thr         	1e-8
 scf_nmax		20
 smearing_sigma		0.002
 basis_type		pw
 latname			hexagonal
+
+
+### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
+###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
+###     converged with respect to the energy cutoff.

examples/bravais_lattice/so_SnTe/INPUT

@@ -1,8 +1,13 @@
 INPUT_PARAMETERS
 pseudo_dir              	../../../tests/PP_ORB
 calculation             	scf
-ecutwfc                       	50
+ecutwfc                       	 60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_thr                         1e-08
 scf_nmax                        100
 basis_type                    	pw
 latname				so
+
+
+### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
+###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
+###     converged with respect to the energy cutoff.

examples/bsse/water/INPUT

@@ -3,12 +3,15 @@ INPUT_PARAMETERS
 pseudo_dir		../../../tests/PP_ORB
 orbital_dir		../../../tests/PP_ORB
 #Parameters (Accuracy)
-ecutwfc			50
+ecutwfc			 60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis.
 scf_nmax		100
 scf_thr                 1e-6
 basis_type		lcao
 
-gamma_only 1
+gamma_only 1 ### Abacus will generate KPT file when gamma_only=1.
 
 smearing_method gauss
 smearing_sigma 0.02
+
+
+### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file.

examples/charge_density/lcao_nspin1_Si2/INPUT

@@ -8,8 +8,11 @@ nbands                          8
 basis_type                      lcao
 symmetry                        0       
 #Parameters (Accuracy)
-ecutwfc                         50
+ecutwfc                          60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis.
 scf_thr                         1.0e-7  // about iteration
 scf_nmax			100
 #Parameters (File)
 out_chg                         1
+
+
+### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file.

examples/charge_density/pw_nspin1_Al/INPUT

@@ -5,10 +5,15 @@ calculation                     scf
 symmetry                        0
 #Parameters (Methos)
 basis_type                      pw
-ecutwfc                         50
+ecutwfc                          60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_thr                         1.0e-8  // about iteration
 scf_nmax			100
 smearing_method         	gauss
-smearing_sigma          	0.01
+smearing_sigma          	0.015
 #Parameters (File)
 out_chg                         1
+
+
+### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
+###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
+###     converged with respect to the energy cutoff.

examples/charge_density/pw_nspin2_Fe/INPUT

@@ -4,7 +4,7 @@ symmetry      1
 
 calculation   scf
 nspin         2
-ecutwfc       50
+ecutwfc        60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_thr       1.0e-8
 scf_nmax      50
 out_chg       1
@@ -18,3 +18,8 @@ smearing_sigma       0.07
 mixing_type    broyden 
 mixing_beta    0.5
 
+
+
+### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
+###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
+###     converged with respect to the energy cutoff.

examples/compensating_charge/Pt-slab/INPUT

@@ -4,11 +4,11 @@ dft_functional    pbe
 symmetry	  0
 cal_force	  1
 calculation       scf
-ecutwfc		  60
+ecutwfc		  60 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
 scf_nmax	  200
 scf_thr		  1.0e-7
 basis_type	  pw
-gamma_only        1
+gamma_only        1 ### Abacus will generate KPT file when gamma_only=1.
 smearing_method	  gauss
 smearing_sigma	  0.02
 mixing_type       broyden
@@ -22,3 +22,8 @@ block_up            0.75
 block_height        0.01
 block               1
 nelec               217
+
+
+### [1] Energy cutoff determines the quality of numerical quadratures in your calculations.
+###     So it is strongly recommended to test whether your result (such as converged SCF energies) is
+###     converged with respect to the energy cutoff.

examples/deepks/lcao_CsPbI3/INPUT

@@ -7,17 +7,17 @@ calculation             scf
 symmetry                0
 
 #Parameters (2.Iteration)
-ecutwfc                 100
+ecutwfc                 100 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis.
 scf_thr                     1e-7
 scf_nmax                   50
 
 #Parameters (3.Basis)
 basis_type             lcao 
-kspacing               0.1
+kspacing               0.1 ### Abacus will generate KPT file when kspacing is used.
 
 #Parameters (4.Smearing)
 smearing_method                gaussian
-smearing_sigma                   0.0015
+smearing_sigma                   0.015
 
 #Parameters (5.Mixing)
 mixing_type             broyden
@@ -30,3 +30,6 @@ deepks_model	model.ptg
 #Parameters (7.SOC)
 lspinorb 1
 
+
+
+### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file.

examples/deepks/lcao_H2O/INPUT

@@ -8,7 +8,7 @@ nbands                  16
 symmetry                0
 
 #Parameters (2.Iteration)
-ecutwfc                 50
+ecutwfc                  60 ### Please refer to orbital files[1] to set ecutwfc for LCAO basis.
 scf_thr                 1e-8
 scf_nmax                5
 
@@ -31,3 +31,6 @@ deepks_out_labels   1
 deepks_scf	        1
 deepks_model	    model.ptg
 deepks_bandgap      1
+
+
+### [1]The energy cutoff of a LCAO basis can be found in lines starting with "Energy Cutoff" of a .orb file.