ABINIT Discussion Forums

Hello abinit users,
I am trying to relax structure of monolayer In2Se3.
It turns out that output file shows weird result which means x an y coordinates of ions doesn't change but z coordinates has weird result. But relaxation shouldn't produce such weird result.
The input file is as follows
optcell 0
ionmov 3
ntime 20
dilatmx 1.1
ecutsm 0.5
autoparal 1
ecut 30.0
kptopt 1
ngkpt 6 6 1
nshiftk 1
shiftk 0.0 0.0 0.5
toldfe 1e-10
nstep 300
tolmxf 5.0d-6
natom 5
ntypat 2

rprim
6.5887536421 3.8040186889 0.0000000000000000
-6.5887536421 3.8040186889 0.0000000000000000
0.0000000000 0.0000000000 66.140414361901960
vacuum is along z axis of 35 Angstrom.
typat
1 1 2 2 2

xcart
2.1962512140 3.8040186889 3.9740940401
2.1962512140 3.8040186889 9.3201292467
2.1962512140 3.8040186889 1.5448511069
-2.1962512140 3.8040186889 5.1306064284
0.0000000000 0.0000000000 7.9992106855


znucl 49 34

#== Other ==#
nspinor 1
prtden 1
prtwf 0

The output of log file is

xcart 2.1962512140E+00 3.8040186889E+00 -1.8626829133E+03
2.1962512140E+00 3.8040186889E+00 -1.6728811305E+03
2.1962512140E+00 3.8040186889E+00 -1.8863907632E+03
-2.1962512141E+00 3.8040186889E+00 6.6436517266E+02
-3.3333659690E-11 -7.0388485575E-16 4.7855585259E+03
Comparing input and output xcart coordinates shows that there is no displacement of x and y coordinates of ion but drastic change in the z coordinates.
on top of that i got warning which says
scprqt: WARNING -
nstep= 300 was not enough SCF cycles to converge;
maximum energy difference= 4.022E-06 exceeds toldfe= 1.000E-10


Could you please tell me why such weird result pops out?
Could you please tell me any error in input files?
Any suggestion would be highly appreciated.
Thank you