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
wrote:
> Also read as it might be relevant
> http://www.wien2k.at/reg_user/textbooks/README_Cons
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 se
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 sy
Dear Prof. Blaha,
Thank you for your response. It will be very helpful. I
will execute 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) run_lapw -mi
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,
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 fil
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