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Author: sunqm

source/user/pbc/dft-settings.md

@@ -276,7 +276,7 @@ configurations in the PBC DFT calculations:
 In the following, we analyze each combination of these dimensions, and provide
 practical guidance for setting up efficient integral schemes and configurations.
 
-* Pseudopotential + Semi-local XC + 3D Periodicity
+#### Pseudopotential + Semi-local XC + 3D Periodicity
 
 This is one of the most common scenarios in PBC DFT calculations. The
 default settings of the KRKS and KUKS classes can directly handle this type of
@@ -290,7 +290,7 @@ mf = mf.multigrid_numint()
 mf.run()
 ```
 
-* Pseudopotential + Hybrid functional + 3D Periodicity
+#### Pseudopotential + Hybrid functional + 3D Periodicity
 
 Gaussian-based PBC DFT is considered more affordable for hybrid functional
 calculations than plane-wave DFT program. This feature makes hybrid functional
@@ -335,7 +335,7 @@ The order of applying `multigrid_numint()` and setting `mf.rsjk = ...`, does not
 affect the final setup.
 
 
-* Pseudopotential + Semi-local XC + Low-dimensional System (2D and 1D)
+#### Pseudopotential + Semi-local XC + Low-dimensional System (2D and 1D)
 
 The setup for 2D calculations is almost the same as that for the 3D calculations.
 To perform a 2D calculation, we can simply set
@@ -371,15 +371,15 @@ that use a truncated Coulomb potential with `cell.dimension=2`.
 Therefore, we will not discuss the integral configurations under the infinite
 vacuum mode here.
 
-* Pseudopotential + Hybrid functional + Low-dimensional System (2D and 1D)
+#### Pseudopotential + Hybrid functional + Low-dimensional System (2D and 1D)
 
 If the truncated Coulomb potential with `cell.dimension=2` is applied, the GDF
 and RSJK algorithms can still be used for 2D calculations with hybrid
 functionals. However, the RSDF scheme does not support the truncated Coulomb
 potential. Settings for XC integration are the same as those for the semi-local
 XC functional scenario mentioned above.
 
-* All-electron + Semi-local XC + 3D Periodicity
+#### All-electron + Semi-local XC + 3D Periodicity
 
 When all-electron basis sets are used, the default FFTDF algorithm becomes
 inappropriate because of the extremely high PW energy cutoff. Even if HF
@@ -400,7 +400,7 @@ mf = cell.KRKS(xc='pbe', kpts=cell.make_kpts(kmesh)).density_fit()
 mf.run()
 ```
 
-* All-electron + Hybrid functional + 3D Periodicity
+#### All-electron + Hybrid functional + 3D Periodicity
 
 The settings required for all-electron calculations with hybrid functionals are
 the same as those for all-electron calculations with semi-local XC functionals.
@@ -419,7 +419,7 @@ mf = cell.KRKS(xc='pbe0', kpts=cell.make_kpts(kmesh)).density_fit()
 mf.run()
 ```
 
-* All-electron + Low-dimensional Systems
+#### All-electron + Low-dimensional Systems
 
 The setup for all-electron low-dimensional systems is similar to that for 3D
 systems. For Coulomb integrals, one should use GDF or RSJK, regardless of