[Wien] Fe and Ni volume optimization
Laurence Marks
L-marks at northwestern.edu
Tue Apr 20 19:22:29 CEST 2010
I you have overlapping spheres you did your initialization wrong! Do it
again, right.
2010/4/20 shamik chakrabarti <shamikphy at gmail.com>
> Dear Laurence Marks Sir and Swati Madam
>
>
> I have run the volume optimization with default Rmt and kept the Rmt
> reduction at 0%. But for both the cases fcc Ni and bcc Fe I have got the
> error of overlapping muffin-tin sphere. I am sending both the struct file
> with this mail. Please have a look at it and suggest me what to do.
>
> PS. *In my previous mail I have copied the struct file
> Ni_sp_vol__0.0.struct. I think in that file there is some problem happening
> during the optimization process.*
>
> with regards,
> Shamik Chakrabarti
>
> On Tue, Apr 20, 2010 at 9:32 PM, shamik chakrabarti <shamikphy at gmail.com>wrote:
>
>> Dear Swati Madam,
>>
>> Thank you very much for your suggestion. I
>> will follow what you have said and then let you know. Thanks once again.
>>
>> With regards,
>>
>> Shamik Chakrabarti
>>
>> 2010/4/20 swati chaudhury <swati at rcais.res.in>
>>
>>> Hi shamik,
>>> Take your structure file with default RMT and try volume optimization at
>>> 0%. If any problem that means you have some problem in structure file
>>> because I did spin-polarised calculation of Fe without any trouble. If it is
>>> you send me the structure file. One more thing you have to delete the file x
>>> dstart # -c in the script.
>>> best wishes.
>>> 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, 5:11 PM
>>>
>>>
>>> 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<http://mc/compose?to=swati@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<http://mc/compose?to=shamikphy@gmail.com>
>>>> >* wrote:
>>>>
>>>>
>>>> From: shamik chakrabarti <shamikphy at gmail.com<http://mc/compose?to=shamikphy@gmail.com>
>>>> >
>>>> Subject: Re: [Wien] Fe and Ni volume optimization
>>>>
>>>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=wien@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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>
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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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