Here is my input file:
Code: Select all
ndtset 1
jdtset 2
rfphon2 1
rfatpol2 1 4
rfdir2 1 1 1
nqpt2 1
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt2 3
getwfk2 1
prtwf2 0
prepgkk 1
prtgkk 1
tolvrs2 1d-7
#Definition of the unit cell
acell 1 1 1
prtwf 0
rprim
3.121447931871114 0.000000000000000 10.757145573417102
-1.560723965935557 2.703253205590783 10.757145573417102
-1.560723965935557 -2.703253205590783 10.757145573417102
#Definition of the atom types
ntypat 3
znucl 29 8 13
xcart
0.000000000000000 0.000000000000000 0.000000000000000 # Cu
0.000000000000000 0.000000000000000 3.553085182899669 # O
0.000000000000000 0.000000000000000 -3.553085182899669
0.000000000000000 0.000000000000000 -16.135718360125654 # Al
#Definition of the atoms
natom 4
typat 1 2*2 3
#Definition of the planewave basis set
ecut 25.0 # 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 16 16 16 # 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 0.5 0.5 0.5
#Definition of occupations
occopt 3 # Metallic occupations
tsmear 0.004 # Temperature smearing
nband 15
charge 0.1
#Definition of the SCF procedure
nstep 100 # Maximal number of SCF cycles
tolvrs 1.0d-8 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
diemac 1e6 # 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.
#