[Wien] force optimization with MSR1a

[shamik chakrabarti]

Dear wien2k users,

           Please disregard my earlier mails. After the 85th iterations at
which MSR1a has been changed to MSR1 the updated SCF file is showing very
small forces (:FR) < 2 mRy/a.u. per atom. Everything is going smoothly now.

Thank you for your kind attentions.

with regards,


On Fri, Aug 29, 2014 at 2:48 PM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

> Dear Prof. Blaha Sir & wien2k users,
>
>                                         In continuation with previous
> mails I want to further inform that after 85 iterations energy is already
> converged & the display is saying that MSR1a in case.inm has been changed
> to MSR1 and that the process will only converge the charge-density now.
> However, on some atoms the force :FR is still more than 200 mRy/a.u.
>
> Then what about the force convergence?
>
> Any response regarding this is eagerly awaited.
>
> Thanking you,
>
> with regards,
>
>
> On Thu, Aug 28, 2014 at 5:31 PM, shamik chakrabarti <shamikphy at gmail.com>
> wrote:
>
>> Dera Prof. Blaha Sir,
>>
>>                 Thank you very much for your reply. It is indeed very
>> helpful. Yes energy convergence has been reached up to ~ 0.001 so far. Also
>> E-tot & FR is decreasing. We are using 14 k-points for a 56 atomic cell.
>> However, there is one doubt...the material is found to be in semiconducting
>> range with a band gap of ~3 eV. Do you think for such a high band-gap
>> material 80 iterations may not be much &  should we wait?
>>
>> Thanks in advance.
>>
>> with regards,
>>
>>
>> On Thu, Aug 28, 2014 at 3:22 PM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at> wrote:
>>
>>> 80 iterations for a more complicated MSR1a optimization is NOT much. I
>>> often need a couple of 100 iterations for a big (metallic and magnetic)
>>> system with 3d elements.
>>>
>>> However, make sure:
>>>
>>> grep :DIS case.scf is showing a "reasonable" convergence" (eg. it should
>>> not stay long above 1.0)
>>> grep :ENE case.scf   shows a trend that E-tot is reducing (not
>>> necessarily monotonically, but overall .
>>> grep :FR case.scf   is decreasing (overall).
>>>
>>> If these criteria are fulfilled, continue.
>>>
>>> If not, you may have started very poorly ?? or you should use a better
>>> k-mesh or TEMP+smearing, or your RMT,... is bad ....
>>>
>>>
>>>
>>> On 08/28/2014 10:46 AM, shamik chakrabarti wrote:
>>>
>>>>
>>>> Dear wien2k users,
>>>>
>>>>                         We are doing force minimization of a spinel
>>>> compound using MSR1a. After even 80 iterations, force on some atoms are
>>>> 200 mRy/a.u. while on some atoms it is ~ 7 mRy/a.u. We are using a
>>>> mixing grid of default 0.2 in case.inm.
>>>>
>>>> My query is that should we change this grid to say at 0.5 for speeding
>>>> up the process or will that change eventually sets some undesirable
>>>> oscillations in the calculation?....or should we just wait with all
>>>> default values as long as the force will not come below 5
>>>> mRy/a.u.?....or is their any prescription for optimizing the process to
>>>> get correct output in real time scale?
>>>>
>>>> Thanks in advance,
>>>>
>>>> with regards,
>>>> --
>>>> Shamik Chakrabarti
>>>> Senior Research Fellow
>>>> Dept. of Physics & Meteorology
>>>> Material Processing & Solid State Ionics Lab
>>>> IIT Kharagpur
>>>> Kharagpur 721302
>>>> INDIA
>>>>
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>>>> wien at zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>>
>>> --
>>>
>>>                                       P.Blaha
>>> ------------------------------------------------------------
>>> --------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>>> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/
>>> theochem/
>>> ------------------------------------------------------------
>>> --------------
>>> _______________________________________________
>>> Wien mailing list
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>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
>>> wien at zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>>
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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