|
|
程序改为就可以使用了。
#Definition of the unit cell
acell 2*5.8128 9.5393 # This is equivalent to 10.18 10.18 10.18
angdeg 90 90 120
#Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 6 14 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
#Definition of the atoms
natom 8 # There are two atoms
typat 1 2 1 2 1 2 1 2
xred
0.00000 0.00000 0.18800
0.00000 0.00000 0.00000
0.00000 0.00000 0.68800
0.00000 0.00000 0.50000
0.66667 0.33333 0.43900
0.66667 0.33333 0.25080
0.33333 0.66667 0.93900
0.33333 0.66667 0.75080
#Definition of the planewave basis set
ecut 20.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 8 8 12 # This is a 2x2x2 grid based on the primitive vectors
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.0 0.0 0.5
# In cartesian coordinates, this grid is simple cubic, and
# actually corresponds to the
# so-called 4x4x4 Monkhorst-Pack grid
#Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
toldfe 1.0d-16 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
# This value is way too large for most realistic studies of materials
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1 |
|
回复此楼
200