[Wien] Fixing Atomic Positions During Geometry minimization:constraint failed!

[Laurence Marks]

Please be more specific, since .min_hess is irrelevant for MSR1a, and -fc
20 does not make sense. Are you using -min or mini ? Which version? Why are
you fixing atoms, it is typically a very bad idea and does not make things
faster? Why are you not using a cell with inversion symmetry?

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, May 7, 2025, 03:21 Hadjer MEZIANI via Wien <
wien at zeus.theochem.tuwien.ac.at> wrote:

> Dear wien2k users,
> I am performing geometry minimization (MSR1a) of the TiO₂ surface to relax
> the top layer while keeping the bottom layers fixed, using WIEN2k_24.1. I
> followed these steps:
> 1-Generate struct
> 2- init-lapw
> 3-mini.positions(w2web) and i edit case.inM after that i run pairhase;
> copy .minpair to .minrestart and delete .min_hess.
> 4- run scf with activate optimize positions(MSR1a) with -fc 20.
> I constrained the atoms in the bottom layers by setting `delta=0`, but
> these atoms are still displaced during the minimization.
>
> .inM file in the following way:
> PORT 2.00 0.35 2.00    # PORT/NEWT;  tolf, Initial Trust Radius, tolfa
> 0.0 0.0 0.0 1.0   #Atom    1 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    2 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom    3 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    4 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    5 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    6 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    7 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    8 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom    9 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom   10 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   11 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   12 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom   13 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   14 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   15 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   16 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   17 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom   18 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   19 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   20 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   21 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   22 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom   23 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   24 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   25 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   26 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   27 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom   28 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   29 Generated by pairhess
> 0.0 0.0 0.0 1.0   #Atom   30 Generated by pairhess
> For example, atom 1 has changed position even though it was fixed in
> `.inM`. See output:
> --- atom dependend parameter POS -----------
> in  1 files:
> :POS001: ATOM   -1 X,Y,Z = 0.50000 0.00000 0.04398  MULT= 1  ZZ= 22.000  Ti
> :POS001: ATOM   -1 X,Y,Z = 0.50000 1.00000 0.04397  MULT= 1  ZZ= 22.000  Ti
> :POS001: ATOM   -1 X,Y,Z = 0.50000 1.00000 0.04396  MULT= 1  ZZ= 22.000  Ti
> :POS001: ATOM   -1 X,Y,Z = 0.50000 1.00000 0.04389  MULT= 1  ZZ= 22.000  Ti
> :POS001: ATOM   -1 X,Y,Z = 0.50000 0.00000 0.04382  MULT= 1  ZZ= 22.000  Ti
> :POS001: ATOM   -1 X,Y,Z = 0.50000-0.00000 0.04337  MULT= 1  ZZ= 22.000  Ti
> ......
> My question is: how can i keep positions of these atoms unchanged during
> structure minimzation!
> Any suggesting are highly welcome
> Thank you in advence
> M. Hadjer
>
>
>
>
> _______________________________________________
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20250507/69791407/attachment-0001.htm>