Dear Silvia, thank you very much for your help. Using the EXTERNAL and the .gui file solved my problem

Dear Silvia. I sent an email for you

I generated a nanotube from a slab. After optimizing I would like to use the symmetry of the nanotube and (only) the atoms of the assymetric unit in additional calculations. However, by getting the coordinates of the atoms of the assymetric cell in the output, and using the group as identified through the symmetry operations in the .gui file, the supercell generated (when looking at it in the crysplot) is not what I expected. There are some atoms very close to each other. Is there a robust way to select the atoms of the assymetric cell and the symmetry group in order to proceed with further calculations? Or, what I am doing wrong?

Dear Giacomo, it worked fine. Thank you very much!

I am using the script file below to submit crystal23 jobs in a cluster, and I would like to know a way to set the output filename in this script. Also, I would like to see the temporary content of the output file in my $PBS_O_WORKDIR directory. Is there a simple way to do that?
In the way it is now, the output is going to the runerr file in the $PBS_O_WORKDIR directory, and only at the end of the calculation.
The working directory is set to $CRY23_SCRDIR/$PBS_JOBID where the $SCRDIR = /work/ppiquini

#!/bin/bash
### Name of the execution queue ###
#PBS -q testes
#PBS -N test33
#PBS -o runout
#PBS -e runerr
#PBS -l nodes=1:ppn=4
#
module load openmpi/4.1.1-gcc-9.4.0
#
cd $PBS_O_WORKDIR
echo "-----------------------------------------"
echo "beginning of the job:" `date`
echo $PBS_O_WORKDIR
#
source $HOME/CRYSTAL23/utils23/cry23.bashrc
mkdir -p $CRY23_SCRDIR
cp $PBS_JOBNAME".d12" $CRY23_SCRDIR/INPUT
cd $CRY23_SCRDIR
#
mpirun -np 4 $CRY23_EXEDIR/$VERSION/Pcrystal 
#
cd /work/ppiquini
rm -r ./$PBS_JOBID
echo "Final do job:" `date`
echo "-----------------------------------------"

Dear Jacques.
Thanks a lot.
Now you said, it seems obvious.

Dear Jacques. I wrote wrong. It is not an oxide, sorry by that. Below follows the
full input file

I am trying to run a SOC calculation on some oxides. I first ran a non SOC calculation, optimizing the structure. It converged normally. After that I created the following input file, to include the spin-orbit coupling contribution:

XXX
SLAB
1
12.69372704  12.68784779  120.044058
32
235    -3.586064252172E-04  1.785780347880E-01  1.434019668017E+00
235     4.993953039180E-01  1.784529984229E-01  1.438839678176E+00
...
ENDGEOM
235 5
STUTSC
0 0 10 2.0 1
 9659.390000   -0.000371
...
99 0
ENDBASIS
TWOCOMPON
SOC
ENDTWO
DFT
SPIN
XXLGRID
PBE0
ENDDFT
SHRINK
24 24
TOLINTEG
8 8 8 8 30
SPINLOCK
0 50
ATOMSPIN
8
15 +1
16 +1
19 +1
20 +1
13 -1
14 -1
17 -1
18 -1
MAXCYCLE
400
FMIXING
60
SMEAR
0.001
ENDSCF

However, I am getting the following message at the output

 CYC   0 ETOT(AU) -1.055244791621E+04 DETOT -1.06E+04 tst  0.00E+00 PX  1.00E+00
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK        TELAPSE     5489.51 TCPU     5471.81
 ERROR **** ZERO **** FERMI ENERGY NOT IN INTERVAL

Since it is the first time I am using the SOC, I would like to known if I am doing something wrong or if is there a way to circumvent this SCF issue.