diff --git a/Doc/INPUT_PW b/Doc/INPUT_PW index f811748fa..76a748f15 100644 --- a/Doc/INPUT_PW +++ b/Doc/INPUT_PW @@ -691,8 +691,8 @@ cell_dynamics press REAL ( default = 0.D0 ) target pressure [KBar] in a variable-cell md simulation -wmass REAL - ficticious cell mass for variable-cell md simulations +wmass REAL ( default = sum of atomic masses in the cell ) + ficticious cell mass [amu] for variable-cell md simulations cell_factor REAL ( default = 1.2D0 ) used in the construction of the pseudopotential tables. @@ -807,11 +807,12 @@ K_POINTS { tpiba | automatic | crystal | gamma } automatic: automatically generated uniform grid of k-points next card: nk1, nk2, nk3, k1, k2, k3 - generates ( nk1, nk2, nk3 ) mesh with ( k1, k2, k3 ) offset + generates ( nk1, nk2, nk3 ) grid with ( k1, k2, k3 ) offset nk1, nk2, nk3 as in Monkhorst-Pack grids k1, k2, k3 must be 0 ( no offset ) or 1 ( grid displaced by half a grid step in the corresponding direction ) - The mesh with offset may not work with tetrahedra. + 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 ) next card: