optical property calculation

[jemalyimer_damte]

During optical properties calculation of VO2, I found the following errors.
Could you figure out, please? It is not memory problem because I tested it. the memory usage during runtime is 24 gb. The calculation runs when i use 400 eV, but more than 400 eV, it has errors which is pasted below.

the program runs for some time then terminates with a number of
segmentation fault messages

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0 0x7F62EE595777
#1 0x7F62EE595D7E
#2 0x7F62EDA95CAF
#3 0x4DE3EA in __nonl_MOD_spher
#4 0x637E84 in __msphpro_MOD_sphpro
#5 0xC1E013 in MAIN__ at main.f90:?

using the Contact form at "My Community".

[alexey.tal]

HI

Could you please provide all relevant input and output files for your calculation according to the forum guidelines.

[jemalyimer_damte]

INCAR
System =vo2_r
NWRITE = 2 # write-flag & timer
PREC= Normal # medium, high low
ISTART = 1 # job : 0-new 1-cont 2-samecut
ICHARG = 0 # charge: 1-file 2-atom 10-const
ISPIN = 2 # spin polarized calculation?
ENCUT = 600


# LORBIT = 11 # DOSCAR and lm decomposed PROCAR file

# Electronic relaxation 2 (details)
# IALGO = 38 # algorithm, 38 for CG, 48 for RMM-DIIS method
reset this as default

# Ionic relaxation
NSW = 0 # number of steps for IOM
IBRION = -1 # ionic relax: 0-MD 1-quasi-New 2-CG
ISIF = 2 # stress and relaxation
LREAL=.FALSE.

# NBANDS

NPAR = 4
NSIM = 1
LPLANE= .TRUE.

LWAVE = .FALSE.
LCHARG = .TRUE.


EDIFFG = -0.001 # stopping-criterion for IOM

MAGMOM = 5.0 5.0 5.0 5.0 6.0 6.0 6.0 6.0 6.0 6.0 6.0 6.0

LSPECTRAL= .TRUE.
NOMEGA = 64

ALGO = Exact
NBANDS = 96 (Set this parameters manually)
LOPTICS = .TRUE.
CSHIFT = 0.100
NEDOS = 2000
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1.E-8
# LPEAD = .TRUE. (Write the derivative of the cell-periodic
part of the orbitals)


ADDGRID = .TRUE.
NGX = 36 NGY = 28 NGZ = 36
NGXF= 72 NGYF= 56 NGZF= 72

The log file...

LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
WAVECAR: different cutoff or change in lattice found
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms rms(c)

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

[alexey.tal]

Please follow the forum guidelines when providing the input and output files. The information you provided is not sufficient to understand the problem.
I would suggest that you try ALGO = Normal as you have a rather large system and the exact diagonalization can be very time consuming and require a lot of memory.

[jemalyimer_damte]

Thank you so much for your suggestion @alexey.tal. It works now.