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<H1><A ID="SECTION00040000000000000000">
3 Input data</A>
</H1>
<P>
Input data for <TT>cp.x</TT> is organized into several namelists, followed by other
fields (``cards'') introduced by keywords. The namelists are
<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT">&CONTROL:</TD>
<TD ALIGN="LEFT">general variables controlling the run</TD>
</TR>
<TR><TD ALIGN="LEFT">&SYSTEM:</TD>
<TD ALIGN="LEFT">structural information on the system under investigation</TD>
</TR>
<TR><TD ALIGN="LEFT">&ELECTRONS:</TD>
<TD ALIGN="LEFT">electronic variables, electron dynamics</TD>
</TR>
<TR><TD ALIGN="LEFT">&IONS :</TD>
<TD ALIGN="LEFT">ionic variables, ionic dynamics</TD>
</TR>
<TR><TD ALIGN="LEFT">&CELL (optional):</TD>
<TD ALIGN="LEFT">variable-cell dynamics</TD>
</TR>
</TABLE>
<BR>
The <TT>&CELL</TT> namelist may be omitted for
fixed-cell calculations. This depends on the value of variable <TT>calculation</TT>
in namelist &CONTROL. Most variables in namelists have default values. Only
the following variables in &SYSTEM must always be specified:
<P>
<TABLE CELLPADDING=3>
<TR><TD ALIGN="LEFT"><TT>ibrav</TT></TD>
<TD ALIGN="LEFT">(integer)</TD>
<TD ALIGN="LEFT">Bravais-lattice index</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>celldm</TT></TD>
<TD ALIGN="LEFT">(real, dimension 6)</TD>
<TD ALIGN="LEFT">crystallographic constants</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>nat</TT></TD>
<TD ALIGN="LEFT">(integer)</TD>
<TD ALIGN="LEFT">number of atoms in the unit cell</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>ntyp</TT></TD>
<TD ALIGN="LEFT">(integer)</TD>
<TD ALIGN="LEFT">number of types of atoms in the unit cell</TD>
</TR>
<TR><TD ALIGN="LEFT"><TT>ecutwfc</TT></TD>
<TD ALIGN="LEFT">(real)</TD>
<TD ALIGN="LEFT">kinetic energy cutoff (Ry) for wavefunctions.</TD>
</TR>
</TABLE>
<BR>).
<P>
Explanations for the meaning of variables <TT>ibrav</TT> and <TT>celldm</TT>,
as well as on alternative ways to input structural data,
are contained in files <TT>Doc/INPUT_CP.*</TT>. 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.
<P>
Comment lines in namelists can be introduced by a "!", exactly as in
fortran code.
<P>
After the namelists, you have several fields (``cards'')
introduced by keywords with self-explanatory names:
<BLOCKQUOTE>
ATOMIC_SPECIES
<BR>
ATOMIC_POSITIONS
<BR>
CELL_PARAMETERS (optional)
<BR>
OCCUPATIONS (optional)
<BR>
</BLOCKQUOTE>
The keywords may be followed on the same line by an option. Unknown
fields are ignored.
See the files mentioned above for details on the available ``cards''.
<P>
Comments lines in ``cards'' can be introduced by either a ``!'' or a ``#''
character in the first position of a line.
<P>
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<LI><A ID="tex2html46"
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<LI><A ID="tex2html47"
HREF="node6.html">3.2 Format of arrays containing charge density, potential, etc.</A>
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