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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--
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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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