[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Swati Madam ,

                                      I have uncommented both the dstart -up
and dstart -dn and also uncommented runsp_lapw line. Thats why it is
calculating for the first structure (-5% of the experimental structure). but
it is not able to calculate the scf for the 2nd structure onwards. I think
it may not able to extrapolate the charge density properly from the earlier
calculation by clmextrapol_lapw or what is exactly happening I don't
know!............

2010/4/20 swati chaudhury <swati at rcais.res.in>

> Hi Shamik,
>     You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw
> (after that you put your requirements)  in optimize.job script. It will
> work.
> best wishes.
> swati
>
> --- On *Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com>* wrote:
>
>
> From: shamik chakrabarti <shamikphy at gmail.com>
> Subject: [Wien] Fe and Ni volume optimization
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Date: Tuesday, 20 April, 2010, 1:20 PM
>
>
> Dear Wien2k users,
>
> I want to do volume optimization for Fe and Ni. I have taken spin
> polarization for both the cases and started volume optimization with
> changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume).
> After calculation of scf for -5% structure when it started scf for -3%
> structure it shows error in the first cycle as "error in LAPW0" and would
> not run further. This happen for both the cases. Now when I removed spin
> polarization and calculates volume optimization without taking into account
> this spin polarization it was able to calculate the scf for all the
> structures. But only with spin polarization it was showing error for the 2nd
> structure. Any help in this regard will be appreciated. Thanks in advance.
>
> with regards,
> Shamik Chakrabarti
>
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