spgroup parameter error
Posted: Fri Jan 30, 2015 8:02 pm
Dear abiniters
I am currently trying to obtain the ground state properties of ZnO surface comprised of wurtzite crystals. I explicitly mention the command spgroup 186 but in the log file while initializing it always takes the spgroup as 1. My surface is made up of a 4*4*1 supercell of 32 atoms and build using abinits geometry builder.
my input file looks like
#Definition of unit cell,lattice parameters a=6.1567 bohr c=9.8643 bohr
spgroup 186
acell 24.566437852 24.566437852 9.826575141 #4 4 1
angdeg 90. 90. 120.
natrd 2
nobj 1
objan 2
objaat 1 2
objarf 4 4 1
objatr
0.0 0.0 0.0
18.424828389 0.0 0.0 #extended in the x direction
0.0 18.424828389 0.0 #extendend in the y direction
0.0 0.0 0.0
#Definition of the atom types
ntypat 2 #two atom types
znucl 30 8 #zinc at no and oxygen at no
prtden 1 #Print the charge density that corresponds to optimized interatomic distance.
#Definition of the planewave basis set
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
iscf 7
nstep 111 # Maximal number of SCF cycles
toldff 1.0e-8
npulayit 7
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
#Definition of the k-point grid
ngkpt 2 2 1
#Definition of the atom
natom 32 # There are 32 atoms
typat
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
ionmov 3 # Use the modified Broyden algorithm
optcell 0
ntime 10 # Maximum number of Broyden "timesteps"
tolmxf 5.0e-4
xred
1/3 2/3 0
1/3 2/3 69/200
# The starting values of the atomic coordinates
pawecutdg 10. #PAW energy cutoff
ixc 11 #GGA, Perdew-Burke-Ernzerhof GGA functional
nshiftk 1
shiftk 0.0 0.0 0.5 #defining the k point shift for a hexagonal lattice
chkprim 0
please advice on how to proceed
I am currently trying to obtain the ground state properties of ZnO surface comprised of wurtzite crystals. I explicitly mention the command spgroup 186 but in the log file while initializing it always takes the spgroup as 1. My surface is made up of a 4*4*1 supercell of 32 atoms and build using abinits geometry builder.
my input file looks like
#Definition of unit cell,lattice parameters a=6.1567 bohr c=9.8643 bohr
spgroup 186
acell 24.566437852 24.566437852 9.826575141 #4 4 1
angdeg 90. 90. 120.
natrd 2
nobj 1
objan 2
objaat 1 2
objarf 4 4 1
objatr
0.0 0.0 0.0
18.424828389 0.0 0.0 #extended in the x direction
0.0 18.424828389 0.0 #extendend in the y direction
0.0 0.0 0.0
#Definition of the atom types
ntypat 2 #two atom types
znucl 30 8 #zinc at no and oxygen at no
prtden 1 #Print the charge density that corresponds to optimized interatomic distance.
#Definition of the planewave basis set
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the SCF procedure
iscf 7
nstep 111 # Maximal number of SCF cycles
toldff 1.0e-8
npulayit 7
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
#Definition of the k-point grid
ngkpt 2 2 1
#Definition of the atom
natom 32 # There are 32 atoms
typat
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2
ionmov 3 # Use the modified Broyden algorithm
optcell 0
ntime 10 # Maximum number of Broyden "timesteps"
tolmxf 5.0e-4
xred
1/3 2/3 0
1/3 2/3 69/200
# The starting values of the atomic coordinates
pawecutdg 10. #PAW energy cutoff
ixc 11 #GGA, Perdew-Burke-Ernzerhof GGA functional
nshiftk 1
shiftk 0.0 0.0 0.5 #defining the k point shift for a hexagonal lattice
chkprim 0
please advice on how to proceed