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[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

It probably is the pseudopotential. Where did you get the one with SO, if it's not an HGH?

Matthieu

On Thu, Mar 12, 2009 at 10:36 AM, <tomblister@hotmail.com> wrote:

Dear all,
 I'm doing the optimization calculation of Hf with spin-orbit coupling, but the
result crystal parameters deviate from the experiment wildly. without
considering the spin-orbit interaction, the results are way better. i suppose
spin-orbit calculation with hgh pseudopotential would be more accurate, so
what's the possible mistake in my calculation? following is my input file for
reference:

########################
#intxc 1
istwfk 1
nspinor 2
so_psp 2
#######################
#Definition of occupation numbers
occopt 6
tsmear 0.01
strprecon 0.001
#nsppol 2
#tphysel 0.0001
tolmxf  1.0d-6
#Definition of the unit cell
acell    5.8100225016E+00  5.8100225016E+00  9.1898541450E+00

angdeg  90  90  120

#Optimization of the lattice parameters
optcell 2
ionmov  2
ntime 100
dilatmx 2.0
ecutsm  0.5

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 72          # 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 Iridium

nband6 36
#Definition of the atoms
natom 2           # There is only one atom per cell
typat 1  1           # This atom is of type 1, that is, Iridium
xred              # This keyword indicate that the location of the atoms
                 # will follow, one triplet of number for each atom
  1/3  2/3  1/4
  2/3  1/3  3/4

#Definition of the planewave basis set

ecut 85


#Exchange-correlation functional
ixc 1             # LDA Teter Pade parametrization

#Definition of the k-point grid
 #kptopt 1          # Option for the automatic generation of k points, taking
                 # into account the symmetry
 ngkpt 12 12 8     # This is a 2x2x2 FCC grid, based on the primitive vectors
 nshiftk 1



shiftk   0.0 0.0 0.5

#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
toldfe 1.0d-7    # Will stop when, twice in a row, the difference
                 # between two consecutive evaluations of total energy
                 # differ by less than toldfe (in Hartree)
#Print electronic density of states document
#prtdos 1

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500