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Documentation update 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@1641 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2005-02-11 15:47:16 +00:00
parent e922f580fe
commit aa57f13daa
1 changed files with 5 additions and 4 deletions
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Doc/INPUT_PW
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@ -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: