My Community

Dear Vasp users,

I am trying to calculate the optical properties of TiO2 + a molecule system. After the static run to calculate the wavefunction and charge density file I run the job to calculate the OPTIC file.
However, the run is not completed. It stops at close to the end of OUTCAR file. The job is terminated after the following in OUTCAR file.

CHARGE: VPU time 44.49: CPU time 44.52
FORLOC: VPU time 0.08: CPU time 0.08
FORNL : VPU time 529.00: CPU time 529.40
STRESS: VPU time 1585.32: CPU time 1586.44


After this there is nothing in OUTCAR file. So the no other output files like OPTIC, EIGENVAL, DOSCAR are written.

Following is my INCAR File.

SYSTEM = FA-TiO2
ISTART = 2
ICHARG = 11
EDIFF = 0.0001
EDIFFG = -0.01
ENCUT = 450
LREAL = .TRUE.
ISPIN = 2
#MAGMOM = 80*0 16*1.7 16*1.8 1*0
#PREC = HIGH

NPAR=1
LOPTICS = .TRUE.

#LSDA+U
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
LDAUPRINT = 0
LDAUU = 5.2 0 0 0 0 0 0 0 0 0 0
LDAUJ = 1.0 0 0 0 0 0 0 0 0 0 0
#NWRITE = 3

LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
ISMEAR = -5
SIGMA = 0.2

# IMPROVE ELECTRONIC CONVERGENCY
NSIM = 4
IALGO = 48
POTIM = 0.10 # time step for ionic-motion
TEIN = 0.0 # initial temperature
TEBEG = 0.0
TEEND = 0.0 # temperature during run

So, what is the problem in the run? Is it due to memory or something else?

Thank you.

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP