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[<tomblister@hotmail.com>]

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