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Pending further "executive decisions", part of Nicola's suggestions 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4000 c92efa57-630b-4861-b058-cf58834340f0
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giannozz 2007-07-05 16:11:35 +00:00
parent 70d63a023e
commit 0f9d60465b
1 changed files with 23 additions and 11 deletions
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Doc/INPUT_PW
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@ -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