[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

Dear Madam,

                         I have reduced the Rmt value by 8% from the almost
touching sphere value. Then I get scf for three structures -5% and -3% and
-2%....but it is not working even for increment of 1% from the experimental
structure. As it is working for reduced volume hence there should not be any
problem such as overlapping of muffin-tin sphere. Then why it is not working
for increased volume?...the same error is appearing " error in LAPW0" even
for the 1% increased structure. The 0% structure is giving proper scf as I
have run one scf before the volume optimization and it has worked well.

regards,
Shamik Chakrabarti

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

> Hi Shamik,
>     You can try volume optimization at 0% in spin-polarised case as a case
> study. Then see what will happen any error or not. If not, put +2% and -2%
> working or not. If ok, check your RMT value and then try with other values.
> Sometimes the process looks like illogical but it helps to find out problem.
> best of luck.
> swati
>
> --- On *Tue, 20/4/10, shamik chakrabarti <shamikphy at gmail.com>* wrote:
>
>
> From: shamik chakrabarti <shamikphy at gmail.com>
> Subject: Re: [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, 3:01 PM
>
>
> 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<http://in.mc12.mail.yahoo.com/mc/compose?to=swati@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<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy@gmail.com>
>> >* wrote:
>>
>>
>> From: shamik chakrabarti <shamikphy at gmail.com<http://in.mc12.mail.yahoo.com/mc/compose?to=shamikphy@gmail.com>
>> >
>> Subject: [Wien] Fe and Ni volume optimization
>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=wien@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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