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

Thank you very much for developing the raman-sc program for our convenience，I am having a problem running vasp_raman, an error occurred after running for a few minutes，
“Traceback （most recent call last）
File "vasp_raman.py",line 291, in
eigval = eigvals [i]
IndexError: list index out of range"
the program running in CentOS 7.5
I am not familiar with the python language, so I hope you guys will be able to answer this question.
Looking forward to your reply

Raman off-resonant activity calculator,
using VASP as a back-end.

Contributors: Alexandr Fonari  (Georgia Tech)
              Shannon Stauffer (UT Austin)
MIT License, 2013
URL: http://raman-sc.github.io
Started at: 2019-10-22 13:46

[main]: VASP_RAMAN_RUN='mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $EXEC >> test.out'
[main]: VASP_RAMAN_PARAMS='01_21_2_0.01'
[[4.7828934262654972, 4.7828934262654972, 4.7828934262654972], [4.7828934262654972, 2.0498114683994988, 2.0498114683994988], [2.0498114683994988, 4.7828934262654972, 2.0498114683994988], [2.0498114683994988, 2.0498114683994988, 4.7828934262654972], [0.6832704894664996, 0.6832704894664996, 0.6832704894664996], [0.6832704894664996, 3.416352447332498, 3.416352447332498], [3.416352447332498, 0.6832704894664996, 3.416352447332498], [3.416352447332498, 3.416352447332498, 0.6832704894664996]]

[main]: Mode #1: frequency 504.5795270 cm-1; norm: 0.1886973
[main]: File OUTCAR.0001.-1.out not found, preparing displaced POSCAR
[main]: Running VASP...
[main]: File OUTCAR.0001.+1.out not found, preparing displaced POSCAR
[main]: Running VASP...
[main]: ERROR Couldn't find OUTCAR file, exiting...
the above error is shown. The sript is
#!/bin/bash

#PBS -l nodes=1:ppn=16
#PBS -l walltime=300:00:00
#PBS -N USPEXvariation
#PBS -q blade_x
#PBS -j oe
#PBS -V
source /public/software/profile.d/compiler_intel-composer_xe_2016.3.210.sh
source /public/software/profile.d/mpi_openmpi-1.6.5-intel.sh
#The program we want to execute (modify to suit your setup)
EXEC=/public/software/vasp/5.2.12/openmpi/intel/vasp
#setup hostfile
echo "host: "
#cat $PBS_JOBID-$PBS_JOBCOOKIE.hosts
echo "--------Begin-------------------------------------------"
#This jobs working directory
echo Working directory is $PBS_O_WORKDIR
#go to work dir
cd $PBS_O_WORKDIR
echo "Beginning time is: "
echo Time is date
echo Directory is pwd
NP=cat $PBS_NODEFILE|wc -l
echo "Numbers of Processors: $NP"
echo "---------------------------------------------------"
#running
ulimit -s unlimited # remove limit on stack size

#export VASP_RAMAN_RUN='time mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $EXEC >> test.out'
export VASP_RAMAN_RUN='mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $EXEC >> test.out'
export VASP_RAMAN_PARAMS='01_21_2_0.01'

python vasp_raman.py > vasp_raman.out
#time mpirun -np $NP -machinefile $PBS_NODEFILE --mca btl self,sm,openib --bind-to-core $EXEC >> test.out

#clean
echo "--------Finish-------------------------------------------"
echo "Finishing time is: "
echo Time is date
echo "--------Finish-------------------------------------------"
Is this problem solve?

I think your finite difference formula that's implemented here may have an error in it (line 351):

ra[m][n] += eps[m][n] * coeffs[j]/step_size * norm * vol/(4.0*pi)

When you're displace coordinates, the displacement is by a normalized, not mass-weighted eigenvector (line 314). You shouldn't need the norm of the vector in this equation, as the total displacement in either direction should simply be "step_size" (you already normalized the displacement effectively). Therefore, that line should be changed to:

ra[m][n] += eps[m][n] * coeffs[j]/step_size * vol/(4.0*pi)

In vasp_raman.py script version [0.5.1], within parse_poscar_header() :

poscar_header += "%15.12f %15.12f %15.12f\n" % (b[0][0], b[0][1], b[0][2])
poscar_header += "%15.12f %15.12f %15.12f\n" % (b[1][0], b[1][1], b[1][2])
poscar_header += "%15.12f %15.12f %15.12f\n" % (b[2][0], b[2][1], b[2][2])

generates a wrong unit-cell for displaced POSCAR from the given POSCAR.phon. Actually above code writes the transpose of the unitcell matrix given in POSCAR.phon. To get correct unit-cell (same as in POSCAR.phon) use,
poscar_header += "%15.12f %15.12f %15.12f\n" % (b[0][0], b[1][0], b[2][0])
poscar_header += "%15.12f %15.12f %15.12f\n" % (b[0][1], b[1][1], b[2][1])
poscar_header += "%15.12f %15.12f %15.12f\n" % (b[0][2], b[1][2], b[2][2])

I am learnt some knowledge by VASP_raman.py. Some questions were happened, and I hope I can ask for you.

When I do this app, it was showed this type, [get_modes_from_OUTCAR]: ERROR Couldn't find 'Eigenvectors after division by SQRT(mass)' in OUTCAR. Use 'NWRITE=3' in INCAR. Exiting…, while my INCAR has typed it. It made me confused. I hope get some hand. THANKS!

Sincerely,
Kyle
China University of Geoisence, Beijing, China

INCAR

SYSTEM=Al_garnet
ISTART=0
EDIFFG = -0.01
EDIFF=1E-7
IBRION=6
NSW=300 # change
ISMEAR=0
SIGMA=0.05
PREC=ACCURATE
ISIF=2
LREAL=A
NFREE = 2
NWRITE =3
LEPSILON=T

Hi

I came a cross a problem with vasp and the dielectric tensor, sometimes when the valuesof the tensor are very big the numbers in the OUTCAR are mixedup and so the python script doesn't read them correctly. For example see the following sinnpet

MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
  ------------------------------------------------------
       13738.431079-16959.202530     2.426989
        -7663.060793 23943.531628    -3.049640
            2.471794    -5.009690  1175.736030
  ------------------------------------------------------

In vasprun.xml the data is printed correctly, so I suggest to try and read the OUTCAR, and if it doesn't succeed then read the data from the xml with the following commands:

from lxml import etree
doc = etree.parse('vasprun.xml')
values = [c.text for c in doc.xpath("/modeling/calculation/varray")[3].getchildren()]

I am trying to calculate a Raman spectra and am following the example of Bulk Silicon using the VTST tools. I am getting this feedback after submitting the dymmatrix.py script after the vibrational calculations step:

Reading DISPLACECAR
Traceback (most recent call last):
  File "/home/sdix/scripts/dymmatrix.py", line 135, in <module>
    dymmatrix(displacecars, outcars)
  File "/home/sdix/scripts/dymmatrix.py", line 29, in dymmatrix
    ndisp = numpy.count_nonzero(displacements)
AttributeError: 'module' object has no attribute 'count_nonzero'

I have tried a few different DISPLACECARS but I can not resolve this issue.