[Wien] AFM calculations

[Peter Blaha]

Because for cohesive energies you need the ground state energies of the 
atoms/molecules involved.

And the ground state of O2 has 2 unpaired electrons, i.e. it requeres a 
spin polarized calculation.

Test it yourself: Do a spin and non-spinpolarized calculationfor O2 (in 
2 directories) with otherwise identical parameters. Which energy is lower ?

Am 24.04.2018 um 05:19 schrieb Lawal Mohammed:
> Dear Prof. Peter,
> 
> Thanks a lot for the explanation. I have another question in this regard.
> Please why do we have to do spin-polarized calculation for O2 *(or for 
> non-closed shell elements)* as mentioned in the FAQ page under 
> *Calculations of cohesive or formation energies 
> <http://susi.theochem.tuwien.ac.at/reg_user/faq/cohesive_energies.html>*?
> 
> Thanks very much for your time.
> 
> Kind regards.
> 
> */Lawal
> /*
> 
> 
> 
> 
> 
> On Monday, April 23, 2018, 1:10:32 PM GMT+8, Peter Blaha 
> <pblaha at theochem.tuwien.ac.at> wrote:
> 
> 
> Without SO: You can either use runafm (if you can figure out the correct
> symmetry operation which transforms spin-up into spin-dn atoms) OR
> runsp_lapw (takes twice as much cpu time, but is "simpler").
> 
> With SO you must use runsp. runafm does not support spin-orbit.
> 
> 
> Am 20.04.2018 um 13:24 schrieb Lawal Mohammed:
>  > Dear respected Developers and Users,
>  >
>  > I am trying to understand how to do AFM calculations with SO. I read
>  > section 4.5.4 of the UG and check some threads in the wien list.
>  >
>  > The way I understand it, one can choose either of the two options.
>  >
>  > 1-run runsp_lapw and then do scf with SO
>  >
>  > OR
>  >
>  > 2-runafm_lapw and then do SO
>  >
>  > I may probably be wrong. I want to test run with Fe2O3.
>  >
>  > Any advice is highly appreciated.
>  >
>  > Regards
>  >
>  > */Lawal
> 
>  > /*
>  >
>  >
>  >
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  > SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>  >
> 
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at theochem.tuwien.ac.at>  
>    WIEN2k: http://www.wien2k.at
> WWW:
> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------