-
Notifications
You must be signed in to change notification settings - Fork 85
Description
I am trying to calculate the Raman intensities and am running into this problem in the raman directory where the vasp_raman.py script seems to overwrite the POSCAR with
OUTCAR.0001.-1.out 1.0e-02
and in the OUTCAR and job.out there is an error that says
OUTCAR:
POSCAR: OUTCAR.0001.-1.out 1.0e-02 positions in cartesian coordinates
job.out:
No initial positions read in
This is my submission script:
#!/bin/bash
#SBATCH -J Pt100-phonon
#SBATCH --time=1000:00:00
#SBATCH -N 1
#SBATCH --ntasks-per-node 20
#SBATCH --export=ALL
#SBATCH --mail-type=ALL
#SBATCH --mail-user=email@gmail.com
cd $SLURM_SUBMIT_DIR
ulimit -s unlimited
ssh lumos /home/mmorabito/scripts/mail.sh pwd $SLURM_JOB_ID $SLURM_JOB_NAME
export VASP_RAMAN_RUN='mpirun -np 20 vasp_std &> job.out'
export VASP_RAMAN_PARAMS='01_114_2_0.01'
python /home/sdix/scripts/vasp_raman.py > vasp_raman.out
#rm job_nodefile