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

[Hadjer MEZIANI]

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
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