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[wei cheng <chengwei0@hotmail.com>]

Hi,
I tried to calculate the band structures for 16 Ge atom supercell.
I want to include spin-orbit coupling effect.
Please see the following.
Is the input correct?

ndtset 2
nspinor 2
nband 96

kptopt1 1          # Option for the automatic generation of k points,
nshiftk1 1
shiftk1  0.0 0.0 0.0  # These shifts will be the same for all grids
ngkpt1  8 8 4  
prtden1  1         # Print the density, for use by dataset 2
toldfe1  1.0d-6

iscf2    -2
getden2  -1
kptopt2  -3
ndivk2   52 60 42      # 10, 12 and 17 divisions of the 3 segments, delimited
kptbounds2  0.5  0.5  0.25 # L point
            0.0  0.0  0.0 # Gamma point
            0.5  0.0  0.0 # X point
            0.5  0.5  0.5 # Gamma point in another cell.
tolwfr2  1.0d-12
enunit2  1             # Will output the eigenenergies in eV
#Definition of the unit cell
acell  2*10.906645960 21.813291920 
rprim  1.0  0.0  0.0
       0.0  1.0  0.0   # (to be scaled by acell) were 1 0 0  0 1 0  0 0 1
       0.0  0.0  1.0   # that is, the default.

natom 16
ntypat 1
znucl 32
typat 1 1 1 1  1 1 1 1  1 1 1 1  1 1 1 1
xred              # This keyword indicate that the location of the atoms
   0.0  0.0  0.0  # Triplet giving the REDUCED coordinate of atom 1.
   1/2  0.0  1/4
   0.0  1/2  1/4
   1/2  1/2  0.0
   1/4  1/4  1/8
   3/4  1/4  3/8
   1/4  3/4  3/8
   3/4  3/4  1/8
   0.0  0.0  1/2
   1/2  0.0  3/4
   0.0  1/2  3/4
   1/2  1/2  1/2
   1/4  1/4  5/8
   3/4  1/4  7/8
   1/4  3/4  7/8
   3/4  3/4  5/8

ecut 15.0         # Maximal kinetic energy cut-off, in Hartree
nstep 100          # Maximal number of SCF cycles
diemac 16.0       # Although this is not mandatory, it is worth to
chkprim 0

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