[Wien] Small clarification on x mini

[Peter Blaha]

No. Remember what is stated in the manual and was discussed numerous times before:

Forces for atoms where spin-orbit is included are NOT CORRECT. Do not optimize
these positions.

Am 05.11.2012 08:20, schrieb Ghosh SUDDHASATTWA:
> Dear Wien2k users,
>
> I have a small clarification to seek on inM file. I have two inequivalent atoms with opposite spins (AFM arrangement) occupying
>
> Atom 1: 0.25 0.25 0.375
>
> Atom 2: 0.25 0.25 0.875
>
> The space group is No. 129, so essentially it has total of 4 atoms.
>
> The inM generated is shown below
>
> PORT 0.50 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
>
> 0.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess
>
> 0.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess
>
> The command was
>
> min -j 'runsp_lapw -I -i 500 -fc 1.0 -p -cc 0.0001 -ec 0.0001'
>
> It worked fine and the revised atomic positions are given by
>
> Atom 1: 0.25 0.25 0.38225499
>
> Atom 2: 0.25 0.25 0.88225523
>
> The FGL’s are given by
>
> :FGL001:   1.ATOM 0.000000000     0.000000000     6.534500000 to
>
> tal forces
>
> :FGL002:   2.ATOM 0.000000000     0.000000000     6.534500000 to
>
> tal forces
>
> :FGL001:   1.ATOM 0.000000000     0.000000000     2.116000000 to
>
> tal forces
>
> :FGL002:   2.ATOM 0.000000000     0.000000000     2.116000000 to
>
> tal forces
>
> :FGL001:   1.ATOM 0.000000000     0.000000000     0.580000000 to
>
> tal forces
>
> :FGL002:   2.ATOM 0.000000000     0.000000000     0.581000000 to
>
> tal forces
>
> :FGL001:   1.ATOM 0.000000000     0.000000000     0.580000000 to
>
> tal forces
>
> :FGL002:   2.ATOM 0.000000000     0.000000000     0.581000000 to
>
> tal forces
>
> :FGL001:   1.ATOM 0.000000000     0.000000000    -0.811000000 to
>
> tal forces
>
> :FGL002:   2.ATOM 0.000000000     0.000000000    -0.810000000 to
>
> tal forces
>
> :FGL001:   1.ATOM   0.000000000     0.000000000    -0.296000000 to
>
> tal forces
>
> :FGL002:   2.ATOM 0.000000000     0.000000000    -0.297000000 to
>
> tal forces
>
> Now, adding the spin-orbit term in the runsp_lapw in a revised set of calculation for getting a total energy, (lattice parameters are already relaxed), do we need to check on the
> forces and relax the lattice parameters again?
>
> Please suggest
>
> Suddhasattwa
>
>
>
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>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
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    WWW: http://info.tuwien.ac.at/theochem/
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