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.