[Wien] Query regarding structure optimization

[shamik chakrabarti]

Dear Wien2k users,
                              Whether this is the correct approach for
editing optimize.job to run simultaneous force optimization with *-dm -orb
and spin polarization* *on*;

                runsp_lapw -dm -orb -ec 0.0001

      min -I -j "run_lapw -I -fc 1.0 -i 40 "

 #    run_lapw -ec 0.0001   # -p -it -cc 0.01 -fc 1 -min

Looking forward to your response in this regard.

with regards,

On Sun, 21 Jun 2020 at 18:45, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Should I edit the optimize.job file by the following way;
>
>  runsp_lapw -dm -orb  -ec 0.0001 -cc 0.01 -fc 1 -min
>
> to run simultaneous optimization of force with -dm -orb switch on
>
> On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Thank you Sir. Your advice will be helpful.
>>
>> With regards ,
>>
>> On Sun, Jun 21, 2020, 12:50 Peter Blaha <pblaha at theochem.tuwien.ac.at>
>> wrote:
>>
>>> YES ! Force optimization is MUCH more important than anything else.
>>> Lattice parameters are usually well known from experiment (and more
>>> accurate than DFT), but atomic positions are often NOT well known
>>> experimentally.
>>>
>>> Exception: Some structures like NaCl have "fixed positions by symmetry".
>>> So you have to find out yourself, if you have forces.
>>>
>>> How to do:   Simply edit optimize.job and activate the -min switch in
>>> the run_lapw line.
>>>
>>> ad 2): If your minimum is close enough to one of your relaxed
>>> structures: no
>>> However, whenever you change a,b or c, do a force optimization.
>>>
>>> On 6/21/20 9:01 AM, shamik chakrabarti wrote:
>>> > Dear Wien2k users,
>>> >
>>> >         I have two queries;
>>> >
>>> > (1) Should we have to do force minimization *simultaneously* for each
>>> > step (a) V optimization, (b) c/a optimization, (c) b/a optimization
>>> for
>>> > a orthorhombic crystal?
>>> >
>>> > (2) After a, b, c optimization should we have to do force minimization
>>> > again? (I think yes!)
>>> >
>>> > with regards,
>>> >
>>> > --
>>> > Dr. Shamik Chakrabarti
>>> > Research Fellow
>>> > Department of Physics
>>> > Indian Institute of Technology Patna
>>> > Bihta-801103
>>> > Patna
>>> > Bihar, 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@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    WIEN2k: http://www.wien2k.at
>>> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
>>>
>>> --------------------------------------------------------------------------
>>> _______________________________________________
>>> 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@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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