[Wien] Query regarding structure optimization

[shamik chakrabarti]

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
>> >
>> > _______________________________________________
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>> >
>>
>> --
>>
>>                                        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
>> --------------------------------------------------------------------------
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>

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