Input data is organized as several namelists, followed by other fields (``cards'') introduced by keywords. The namelists are
&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 |
nat | (integer) | number of atoms in the unit cell |
ntyp | (integer) | number of types of atoms in the unit cell |
ecutwfc | (real) | kinetic energy cutoff (Ry) for wavefunctions. |
ibrav | (integer) | Bravais-lattice index |
celldm | (real, dimension 6) | crystallographic constants |
Detailed explanations of the meaning of all variables are found in files PW/Doc/INPUT_PW.*. Almost all variables have default values, which may or may not fit your needs.
Comment lines in namelists can be introduced by a "!", exactly as in fortran code.
After the namelists, you have several fields (``cards'') introduced by keywords with self-explanatory names:
ATOMIC_SPECIESThe 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''.
ATOMIC_POSITIONS
K_POINTS
CELL_PARAMETERS (optional)
OCCUPATIONS (optional)
Comments lines in ``cards'' can be introduced by either a ``!'' or a ``#'' character in the first position of a line.
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 nosym) all required k-points 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.