Update Manual

Author: tang070205

doc/gpumd/input_files/kpoints_in.rst

@@ -7,29 +7,22 @@ k-points (``kpoints.in``)
 
 This file is used to specify the k points needed for phonon calculations.
 
-File format 1 (before version 5.0)
+File format 
 -----------
 
 The format of this file must be as follows:
 
 .. code::
-
- N_kpoints
- kx(0) ky(0) kz(0)
- kx(1) ky(1) kz(1)
- ...
- kx(N_kpoints-1) ky(N_kpoints-1) kz(N_kpoints-1)
- 
-Here,
-* ``N_kpoints`` is the number of k points you want to consider.
-* The remaining lines give the k vectors (in units of 1/Å) you want to consider.
-* The user has to make sure that the k vectors are defined in the reciprocal space with respect to the unit cell chosen.
+# high symmetry points
+points_x(0) points_y(0) points_z(0) name(0)
+points_x(1) points_y(1) points_z(1) name(1)
+...
 
 
-File format 2 (starting from version 5.0)
------------
+Example
+-------
 
-The format of this file must be as follows:
+For example, the command::
 
 .. code::
 
@@ -38,6 +31,8 @@ The format of this file must be as follows:
  0.333 0.333 0 K
  0 0 0 G
  
+or
+
 .. code::
 
  0 0 0 G

doc/gpumd/input_parameters/compute_phonon.rst

@@ -17,44 +17,34 @@ To use this keyword, please make sure the following files have been preprared in
 
    * - Input filename
      - Brief description
-   * - ``basis.in``
-     - Define the mapping from the atom label to the basis label (before version 5.0)
    * - ``kpoints.in``
-     - Specify the :math:`\boldsymbol{k}`-points (before version 5.0)
-     - High Symmetric Point Path (starting from version 5.0)
+     - High Symmetric Point Path, coordinates and names
+
+
+To use this keyword, :attr:`replicate` keywords must write head in the :attr:`run.in` file.
 
 Syntax
 ------
 
 This keyword is used as follows::
 
-  compute_phonon <cutoff> <displacement>
-  
-  or
-
   compute_phonon <displacement>
 
-:attr:`cutoff` is the cutoff distance (in units of Å) for calculating the force constants. (before version 5.0)
-
 :attr:`displacement` is the displacement (in units of Å) for calculating the force constants using the finite-displacement method.
 
 Example
 -------
 
 For example, the command::
 
-    compute_phonon 5.0 0.01
-
-    or
-
     compute_phonon 0.01
 
-means that one wants to compute the phonon dispersion using a cutoff distance of 5 Å and a displacement of 0.01 Å.
+means that one wants to compute the phonon dispersion using a displacement of 0.01 Å.
 
 Caveats
 -------
 
-if use version 5.0 or later, :attr:`replicate` keywords must write head in the :attr:`run.in` file.
+
 This keyword should occur after all the :attr:`potential` keywords.
 
 For two-body potentials, the cutoff distance for force constants can be the same as that for force evaluations.