[Wien] Fe and Ni volume optimization
Laurence Marks
L-marks at northwestern.edu
Tue Apr 20 14:49:43 CEST 2010
It should like your optimize.job file does not have the appropriate
clmextrapol/dstart commands in it for spin-polarized; this is one of the few
ways that lapw0 can crash if you do not have overlapping RMTs. Look to see
if you have the relevant case.clmup/case.clmdn files and that they are not
empty. Also, look at the error file, and try running just "x lapw0 -p" (or
no -p if appropriate) as this may give more information.
2010/4/20 shamik chakrabarti <shamikphy at gmail.com>
> Dear Swati Madam & Wien2k users,
>
> I have
> edited the optimize.job file to put change in volume by -5%, -3%, -1% and
> 0%. It has calculated the scf for the first 3 structures but is not to able
> to calculate even for the 0% structure. The error appeared is "Error in
> LAPW0" for that last structure. Any help will be greatly appreciated. Thanks
> in advance.
>
> with regards,
> Shamik Chakrabarti
>
>
> On Tue, Apr 20, 2010 at 5:11 PM, shamik chakrabarti <shamikphy at gmail.com>wrote:
>
>> 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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--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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