Commit 3b96ff4c authored by giannozz's avatar giannozz

Cleanup


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8776 c92efa57-630b-4861-b058-cf58834340f0
parent f46a3db7
......@@ -127,7 +127,9 @@ or \make\ from the \texttt{CPV/} subdirectory produces the following codes in \t
\begin{itemize}
\item \cpx: Car-Parrinello Molecular Dynamics
code
\item \texttt{cppp.x}: postprocessing code for \cpx.
\item \texttt{cppp.x}: postprocessing code for \cpx
\item \texttt{wfdd.x}: utility code for finding maximally
localized Wannier functions using damped dynamics.
\end{itemize}
Symlinks to executable programs will be placed in the \texttt{bin/} subdirectory.
......@@ -141,7 +143,7 @@ You may take the tests and examples distributed
with \CP\ as templates for writing your own input
files. Input files for tests are contained
in \texttt{tests/} subdirectory with file type
{\texttt *.in1, *.in2, ...}/ Input file for examples
\texttt{*.in1}, \texttt{*.in2}, ... . Input file for examples
are produced if you run the examples in the
\texttt{results/} subdirectories, with names ending
with \texttt{.in}.
......@@ -151,107 +153,22 @@ to run in parallel execution, please see the general User's Guide. \CP\ current
of both MPI and OpenMP parallelization. The
``plane-wave'', ``linear-algebra'' and ``task-group''
parallelization levels are implemented.
\section{Input data}
\section{Using \CP}
It is important to understand that a CP simulation is a sequence of different
runs, some of them used to "prepare" the initial state of the system, and
other performed to collect statistics, or to modify the state of the system
itself, i.e. modify the temperature or the pressure.
To prepare and run a CP simulation you should first of all
define the system:
\begin{quote}
atomic positions\\
system cell\\
pseudopotentials\\
cut-offs\\
number of electrons and bands (optional)\\
FFT grids (optional)
\end{quote}
An example of input file (Benzene Molecule):
\begin{verbatim}
&control
title = 'Benzene Molecule',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 100,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'c6h6',
pseudo_dir='/scratch/benzene/',
outdir='/scratch/benzene/Out/'
/
&system
ibrav = 14,
celldm(1) = 16.0,
celldm(2) = 1.0,
celldm(3) = 0.5,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 12,
ntyp = 2,
nbnd = 15,
ecutwfc = 40.0,
nr1b= 10, nr2b = 10, nr3b = 10,
input_dft = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
electron_dynamics = 'sd'
/
&ions
ion_dynamics = 'none'
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC_SPECIES
C 12.0d0 c_blyp_gia.pp
H 1.00d0 h.ps
ATOMIC_POSITIONS (bohr)
C 2.6 0.0 0.0
C 1.3 -1.3 0.0
C -1.3 -1.3 0.0
C -2.6 0.0 0.0
C -1.3 1.3 0.0
C 1.3 1.3 0.0
H 4.4 0.0 0.0
H 2.2 -2.2 0.0
H -2.2 -2.2 0.0
H -4.4 0.0 0.0
H -2.2 2.2 0.0
H 2.2 2.2 0.0
\end{verbatim}
You can find the description of the input variables in file
\texttt{Doc/INPUT\_CP.*}.
\subsection{Input data}
Input data for \cpx,
is organized as several namelists, followed by other fields
Input data for \cpx\ is organized into several namelists, followed by other fields
introduced by keywords. The namelists are
\begin{tabular}{ll}
\&CONTROL:& general variables controlling the run\\
\&SYSTEM: &structural information on the system under investigation\\
\&ELECTRONS: &electronic variables: self-consistency, smearing\\
\&IONS (optional): &ionic variables: relaxation, dynamics\\
\&CELL (optional): &variable-cell optimization or dynamics\\
\end{tabular} \\
Optional namelist may be omitted if the calculation to be performed
does not require them. This depends on the value of variable calculation
\&ELECTRONS: &electronic variables, electron dynamics\\
\&IONS : &ionic variables, ionic dynamics\\
\&CELL (optional): &variable-cell dynamics\\
\end{tabular}
\\
The \texttt{\&CELL} namelist may be omitted for
fixed-cell calculations. This depends on the value of variable \texttt{calculation}
in namelist \&CONTROL. Most variables in namelists have default values. Only
the following variables in \&SYSTEM must always be specified:
......@@ -261,21 +178,11 @@ the following variables in \&SYSTEM must always be specified:
\texttt{nat} &(integer)& number of atoms in the unit cell\\
\texttt{ntyp} &(integer)& number of types of atoms in the unit cell\\
\texttt{ecutwfc} &(real)& kinetic energy cutoff (Ry) for wavefunctions.
\end{tabular} \\
For metallic systems, you have to specify how metallicity is treated
in
variable \texttt{occupations}. If you choose \texttt{occupations='smearing'},
you have
to specify the smearing width \texttt{degauss} and optionally the smearing
type
\texttt{smearing}. Spin-polarized systems must be treated as metallic system, except the
special case of a single k-point, for which occupation numbers can be fixed
(\texttt{occupations='from input'} and card OCCUPATIONS).
\end{tabular} \\).
Explanations for the meaning of variables \texttt{ibrav} and \texttt{celldm},
as well as on alternative ways to input structural data,
are in files \texttt{Doc/INPUT\_PW.*} (for \pwx) and \texttt{Doc/INPUT\_CP.*}
(for \cpx). These files are the reference for input data and describe
are contained in files \texttt{Doc/INPUT\_CP.*}. These files are the reference for input data and describe
a large number of other variables as well. Almost all variables have default
values, which may or may not fit your needs.
......@@ -284,23 +191,13 @@ introduced by keywords with self-explanatory names:
\begin{quote}
ATOMIC\_SPECIES\\
ATOMIC\_POSITIONS\\
K\_POINTS\\
CELL\_PARAMETERS (optional)\\
OCCUPATIONS (optional)\\
\end{quote}
The keywords may be followed on the same line by an option. Unknown
fields are ignored by.
fields are ignored.
See the files mentioned above for details on the available ``cards''.
Note about k points: The k-point grid can be either automatically generated
or manually provided as a list of k-points and a weight in the Irreducible
Brillouin Zone only of the Bravais lattice of the crystal. The code will
generate (unless instructed not to do so: see variable \texttt{nosym}) all
required k-point
and weights if the symmetry of the system is lower than the symmetry of the
Bravais lattice. The automatic generation of k-points follows the convention
of Monkhorst and Pack.
\subsection{Data files}
The output data files are written in the directory specified by variable
......@@ -368,6 +265,90 @@ convenient in some cases that the two sets are not the same.
In particular, it is often convenient to have \texttt{nrx1}=\texttt{nr1}+1
to reduce memory conflicts.
\section{Using \CP}
It is important to understand that a CP simulation is a sequence of different
runs, some of them used to "prepare" the initial state of the system, and
other performed to collect statistics, or to modify the state of the system
itself, i.e. modify the temperature or the pressure.
To prepare and run a CP simulation you should first of all
define the system:
\begin{quote}
atomic positions\\
system cell\\
pseudopotentials\\
cut-offs\\
number of electrons and bands (optional)\\
FFT grids (optional)
\end{quote}
An example of input file (Benzene Molecule):
\begin{verbatim}
&control
title = 'Benzene Molecule',
calculation = 'cp',
restart_mode = 'from_scratch',
ndr = 51,
ndw = 51,
nstep = 100,
iprint = 10,
isave = 100,
tstress = .TRUE.,
tprnfor = .TRUE.,
dt = 5.0d0,
etot_conv_thr = 1.d-9,
ekin_conv_thr = 1.d-4,
prefix = 'c6h6',
pseudo_dir='/scratch/benzene/',
outdir='/scratch/benzene/Out/'
/
&system
ibrav = 14,
celldm(1) = 16.0,
celldm(2) = 1.0,
celldm(3) = 0.5,
celldm(4) = 0.0,
celldm(5) = 0.0,
celldm(6) = 0.0,
nat = 12,
ntyp = 2,
nbnd = 15,
ecutwfc = 40.0,
nr1b= 10, nr2b = 10, nr3b = 10,
input_dft = 'BLYP'
/
&electrons
emass = 400.d0,
emass_cutoff = 2.5d0,
electron_dynamics = 'sd'
/
&ions
ion_dynamics = 'none'
/
&cell
cell_dynamics = 'none',
press = 0.0d0,
/
ATOMIC_SPECIES
C 12.0d0 c_blyp_gia.pp
H 1.00d0 h.ps
ATOMIC_POSITIONS (bohr)
C 2.6 0.0 0.0
C 1.3 -1.3 0.0
C -1.3 -1.3 0.0
C -2.6 0.0 0.0
C -1.3 1.3 0.0
C 1.3 1.3 0.0
H 4.4 0.0 0.0
H 2.2 -2.2 0.0
H -2.2 -2.2 0.0
H -4.4 0.0 0.0
H -2.2 2.2 0.0
H 2.2 2.2 0.0
\end{verbatim}
You can find the description of the input variables in file
\texttt{Doc/INPUT\_CP.*}.
\subsection{Reaching the electronic ground state}
The first run, when starting from scratch, is always an electronic
......
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