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["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

I agree with Matt, you should a problem on the pseudo... did you
look at the logout to see if the spin-orbit is properly
included? which pseudo did you use?

The other code you can use the include SO correction is the
Martin's code. You can follow the link in

http://www.abinit.org/Psps/?text=psps

Be sure that convergence is Ok, it is much expensive but
at least, our experience shows that usually, this correction improves
the results.. Hf is not the exception :-)


regards


-aldo.



> 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
>


---------------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938
email: aromero@qro.cinvestav.mx
       aldorome@gmail.com
www: qro.cinvestav.mx/~aromero