Code: Select all
ecut 30
ngkpt 6 6 6
nshiftk 1
shiftk 0.0 0.0 0.5
toldff 1.0d-8
acell 5.9068296277E+00 5.9068296277E+00 9.4646856533E+00
angdeg 90.000 90.000 120.000
spgroup 186
ntypat 2 # Two types of atoms
znucl 13 7 # Al and N atomic numbers of the
natom 4 # There are four atoms in a cell
typat 1 1 2 2 # Type 1 is Al, type 2 is N
xred # Fractional coordinates
1/3 2/3 0.0
2/3 1/3 0.5
1/3 2/3 3.751E-01
2/3 1/3 8.751E-01
ixc 7
ecutsm 0.5
dilatmx 1.05
kptopt 1
iscf 5
nstep 100
ionmov 3
ntime 100
optcell 2
This is the relaxed system. Is it possible to calculate optimized geometry with initial hydrostatic pressure?