diff --git a/Doc/INPUT_PW b/Doc/INPUT_PW index d340e9878..13d3ec011 100644 --- a/Doc/INPUT_PW +++ b/Doc/INPUT_PW @@ -300,6 +300,8 @@ occupations CHARACTER (see PRB49, 16223 (1994)) Requires uniform grid of k-points, automatically generated (see below) + Not suitable (because not variational) for + force/optimization/dynamics calculations 'fixed' : for insulators with a gap 'from_input' : The occupation are read from input file. Presently works only with one k-point @@ -964,12 +966,19 @@ Description: ------------------------------------------------------------------------------- -ATOMIC_POSITIONS { alat | bohr | crystal | angstrom } +ATOMIC_POSITIONS { alat | bohr | angstrom | crystal } - alat : atomic positions are in units of alat (default) - bohr : atomic positions are in a.u. - crystal : atomic positions are in crystal coordinates (see below) - angstrom: atomic positions are in A + alat : atomic positions are in cartesian coordinates, + in units of the lattice parameter "a" (default) + + bohr : atomic positions are in cartesian coordinate, + in atomic units (i.e. Bohr) + + angstrom: atomic positions are in cartesian coordinates, + in Angstrom + + crystal : atomic positions are in crystal coordinates, i.e. + in relative coordinates of the primitive lattice vectors (see below) - in all cases EXCEPT calculation = 'neb' or 'smd' : @@ -1025,10 +1034,7 @@ ATOMIC_POSITIONS { alat | bohr | crystal | angstrom } K_POINTS { tpiba | automatic | crystal | gamma } - gamma : use k = 0 ( do not read anything after this card ) - Note that a set of subroutines optimized for calculations - at the gamma point are used so that both memory and cpu - requirements are reduced + tpiba : read k-points in cartesian coordinates, in units of 2 pi/a (default) automatic: automatically generated uniform grid of k-points next card: nk1, nk2, nk3, k1, k2, k3 @@ -1038,8 +1044,14 @@ K_POINTS { tpiba | automatic | crystal | gamma } by half a grid step in the corresponding direction ) BEWARE: only grids having the full symmetry of the crystal work with tetrahedra. Some grids with offset may not work. - crystal : read k-points in crystal coordinates - tpiba : read k-points in 2pi/a units ( default ) + crystal : read k-points in crystal coordinates, i.e. in relative + coordinates of the reciprocal lattive vectors + gamma : use k = 0 (no need to list k-point specifications after card) + In this case wavefunctions can be chosen as real, + and specialized subroutines optimized for calculations + at the gamma point are used (memory and cpu requirements + are reduced by approximately one half) + next card: nks number of supplied special points