Dear Prof. Blaha & Marks,
Thank you for your response. It will
be very helpful.
Thanks once again.
with regards,
On Sat, 27 Mar 2021 at 12:58, Laurence Marks <laurence.ma...@gmail.com>
wrote:
> Also read as it might be relevant
> http://www.wien2k.at/reg_user/textbooks/README_Constraints.pdf
>
> In simple cases these work well, although they are experimental.
>
> Caveat: normally fixing atomic positions is poor science.
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sat, Mar 27, 2021, 02:09 Peter Blaha <pbl...@theochem.tuwien.ac.at>
> wrote:
>
>> > I have another query;
>> >
>> > If I want to vary only x coordinate while maintaining y & Z coordinate
>> > to the same value of x, what should I do?
>> >
>> > As an example in the desired structure, I want to have (x, x,x) & want
>> > to vary the only x, what should be the process?
>>
>> This depends on your structure and symmetry. Most likely, the position
>> (x,x,x) is "fixed" by symmetry to have 3 equal values. You can see this
>> eg. from your forces, that this atom has only ONE force component (LM=1
>> 0) and a local rotation matrix putting the z-axis into 111 direction.
>>
>> In such a case you have to break symmetry. This means: in a new
>> directory, change (x,x,x) manually to (x,y,y) (and similary to
>> equivalent atoms if Mult gt.1). Then do init_lapw.
>> (It could be that positions become inequivalent by this procedure and
>> you will get more non-equivalent atoms).
>> Then check your symmetry (eg. in case.outputs, if the position has a
>> symmetry such that y and z must be identical, or if they can move freely
>> (check eg. the LM-list in case.outputs: if they include 3 L=1 terms,
>> they are independent, if they have only 2 L=1 values, they are fixed to
>> be identical.
>>
>> This will allow to manipulate x and y,y (or y,z) individually.
>> >
>> > with regards,
>> >
>> >
>> >
>> > On Sat, 27 Mar 2021 at 12:15, Peter Blaha <pbl...@theochem.tuwien.ac.at
>> > <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
>> >
>> > Basically the steps are correct.
>> >
>> > Only for step (4): if min_lapw works well for your case, you may
>> > continue. However, remember that the recommended way to optimize
>> > positions is now:
>> > run_lapw -min
>> >
>> > Regards
>> >
>> > Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
>> > > Dear Wien2k users,
>> > >
>> > > If I want to keep some positions of
>> > atoms of
>> > > a primitive cell during force minimization should I follow the
>> > following
>> > > steps;
>> > > (1) put 0 by replacing 1 for the atoms (for all the coordinates
>> > x, y, z)
>> > > which I want to remain fixed in case.inM
>> > > (2) remove file case.tmpM
>> > > (3) x pairhess
>> > > (4) min_lapw
>> > >
>> > > Looking forward to your reply in this regard.
>> > >
>> > > with regards,
>> > > --
>> > > Dr. Shamik Chakrabarti
>> > > Research Fellow
>> > > Department of Physics
>> > > Indian Institute of Technology Patna
>> > > Bihta-801103
>> > > Patna
>> > > Bihar, India
>> > >
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>> > --
>> >
>> --------------------------------------------------------------------------
>> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>> > Email: bl...@theochem.tuwien.ac.at
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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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>> > Wien@zeus.theochem.tuwien.ac.at
>> >
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>> >
>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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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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