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POSCAR heading #3

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sean8cal opened this issue Apr 24, 2017 · 1 comment
Open

POSCAR heading #3

sean8cal opened this issue Apr 24, 2017 · 1 comment

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@sean8cal
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sean8cal commented Apr 24, 2017

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 protected]

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

@sean8cal
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RESOLVED: This was resolved by removing Selective dynamics from the POSCAR leaving only Cartesian before the atomic coordinates

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