The ABINIT Users Mailing List ( CLOSED )

["Luis DIAZ" <ledssiul@gmail.com>]

Dear Hongsheng Zhao,

First, the most basic is that you have to consider a relativistic
pseudopotential (PP). If you take a look in the abinit webpage for
PPs, (see http://www.abinit.org/Psps/?text=../Psps/HGH/hgh ) you can
get it with semi-core for Hf,

Second, you also have to use at least two variables,

so_psp :  Spin-Orbit treatment for each PSeudoPotential
nspinor=2 --> the wavefunction is a spinor

Last but not least, follow the "ABINIT, spin lesson of the tutorial" (
http://www.abinit.org/Infos_v5.6/tutorial/lesson_spin.html )

Hope it helps,

Best regards,

Luis

On Sat, Dec 27, 2008 at 10:29 AM, Hongsheng Zhao <zhaohscas@yahoo.com.cn> 
wrote:
> Dear users,
>
> Currently I'm doing some research on the element Hf, a pretty heavy 
> element.  If I want to take the relativistic effect into
> account in my calculation.  Is this possible within abinit?  If so, what 
> parameters should I use for the input files?  Any hints will be highly 
> appreciated.  Thanks in advance.
>
> Regards,
> --
> Hongsheng Zhao <zhaohscas@yahoo.com.cn>
> Xinjiang Technical Institute of Physics and Chemistry
> Chinese Academy of Sciences
> GnuPG DSA: 0xD108493
> 2008-12-27
>
>

================================
Luis Diaz, PhD student
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