[Wien] Fe and Ni volume optimization

[shamik chakrabarti]

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
>>>
>>> -----Inline Attachment Follows-----
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at<http://mc/compose?to=Wien@zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
>> -----Inline Attachment Follows-----
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien@zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100420/8c25ff5a/attachment.htm>