Merge pull request brucefan1983#1398 from duanzaixu/gitpr

Update Manual PDF

Author: brucefan1983

doc/GPUMD-Manual.pdf

@@ -13,16 +13,17 @@ File format
 The format of this file must be as follows:
 
 .. code::
-# high symmetry points
-k_points_x(0) k_points_y(0) k_points_z(0) name(0)
-k_points_x(1) k_points_y(1) k_points_z(1) name(1)
-...
+
+ # high symmetry points
+ k_points_x(0) k_points_y(0) k_points_z(0) name(0)
+ k_points_x(1) k_points_y(1) k_points_z(1) name(1)
+ ...
 
 
 Example
 -------
 
-For example, the command::
+For example, the command:
 
 .. code::
 

doc/gpumd/input_files/kpoints_in.rst

@@ -10,7 +10,7 @@ This file contains the squared frequencies :math:`\omega^2(\boldsymbol{k})` at d
 File format
 -----------
 
-There are :attr:`N_kpoints` rows and :attr:`3 * N_basis` columns, where :attr:`N_basis` is the number of basis atoms in the unit cell defined in the :ref:`basis.in input file <basis_in>` and :attr:`N_kpoints` is the number of :math:`\boldsymbol{k}`-points in the :ref:`kpoints.in input file <kpoints_in>`.
+There are :attr:`N_kpoints` rows and :attr:`3 * N_basis + 1` columns, where :attr:`N_basis` is the number of atoms in model.xyz, and :attr:`N_kpoints` is the number of k-points generated from high-symmetry points in the :ref:`kpoints.in input file <kpoints_in>`.
 
 Each line corresponds to one :math:`\boldsymbol{k}`-point.
-Each line contains :attr:`3 * N_basis` numbers, corresponding to the :attr:`3 * N_basis` values for :math:`\omega^2(\boldsymbol{k})` (in units of THz\ :sup:`2`) in the order of increasing magnitude.
+Each line contains :attr:`3 * N_basis + 1` numbers, the first column represents the relative distance along the high-symmetry path, while the remaining columns correspond to the :attr:`3 * N_basis` values for :math:`\omega^2(\boldsymbol{k})` (in units of THz\ :sup:`2`) in the order of increasing magnitude.