ab-initio MD to simulate SW defect in 2D system

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psriv
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ab-initio MD to simulate SW defect in 2D system

#1 Post by psriv » Tue Oct 25, 2016 9:09 am

Dear VASP admin and user,

I am trying to simulate the electron irradiation on a 2D material to produce the Stone-Wales defect. I am following the approach that has been given in a paper (Phys. Rev. B 83, 245420 (2011)), wherein an atom is provided a velocity vector along a certain direction. The system is a rectangular cell of this 2D material with 180 atoms and the simulation temperature is at 5 K. As a test, I'm running a Gamma-point calculation. In this regard, I set the initial velocities of all the atoms, except for one atom, to zero. Only one atom was provided a velocity. However, the job always crashes at the 3rd ionic step, irrespective of the step size (provided in POTIM). What could be the reason behind this?

Please provide some solution of this problem.

Thanking you.

Best regards,
PS
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Re: ab-initio MD to simulate SW defect in 2D system

#2 Post by admin » Tue Oct 25, 2016 11:25 am

Could you display your input files?
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Re: ab-initio MD to simulate SW defect in 2D system

#3 Post by psriv » Thu Oct 27, 2016 10:18 am

Dear Admin,

Thank you for your reply. Here are the incar and poscar:
INCAR:
SYSTEM = Graphene-rectangular-cell
IBRION = 0
POTIM = 2
PREC = Normal
IWAVPR = 12
NPAR = 16
#ALGO = Very Fast
LDIAG = .TRUE.

NELM = 40
NELMIN = 4
NELMDL = 0
ISPIN = 2

EDIFF = 0.0001
LMAXMIX = 4

LREAL = Auto
ISTART = 0
INIWAV = 1
ICHARG = 2
NWRITE = 1

NSW = 3000
NBLOCK = 100
KBLOCK = 3000

ISMEAR = 0
SIGMA = 0.01

SMASS = 0
TEBEG = 5.0
TEEND = 5.0

ISYM = 0
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .FALSE.

POSCAR

rectangular cell
1.0
21.3042507172 0.0000000000 0.0000000000
0.0000000000 22.1399993896 0.0000000000
0.0000000000 0.0000000000 15.0000000000
C
180
Direct
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......
......
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psriv
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Re: ab-initio MD to simulate SW defect in 2D system

#4 Post by psriv » Sun Oct 30, 2016 9:03 am

admin wrote:Could you display your input files?
Dear admin,

Please find attached the files.
Would be much obliged if you could shed some light on this problem.

Thank you very much.
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Re: ab-initio MD to simulate SW defect in 2D system

#5 Post by psriv » Mon Oct 31, 2016 1:58 am

Dear admin,

I have tried uploading the files 2 times already, but my reply to your post doesn't seem to appear in the thread.

Please find attached the files for the simulation.

I would be much obliged if you could shed some light on this issue.

Thanks.
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