How to converge CI-NEB calculations faster?
Posted: Mon Aug 30, 2021 12:45 am
Dear Prof. Henkelman,
First, Thank you for developing the VTST tools.
I am trying to run CI-NEB calculations for expanded graphite system. I am using 3 TS for this calculation. For my calculations I considered diffusion of Na-ions in EG from hollow to hollow position along the C-C bond. However, this calculation did not converge and I experienced that, calculation takes lots of time to converge which I did not experienced in previous calculations. Following is the INCAR file I used to run these calculation.
ISYM = 0
ISTART = 0
ICHARG = 2
ENCUT = 600 eV
ALGO = FAST
EDIFF = 1.0E-5
EDIFFG = -1.0E-2
NSW = 1000
ISIF=2
ISMEAR = 0
SIGMA = 0.05
PREC = ACCURATE
LREAL = AUTO
LWAVE = .FALSE.
LCHARG = .TRUE.
IMAGES = 3
SPRING = -5
ICHAIN = 0
LCLIMB = .TRUE.
LNEBCELL = .FALSE.
IBRION = 3
POTIM = 0.5
TIMESTEP = 0.1
LSCALAPACK = .FALSE.
Could you please suggest, how to run CI-NEB calculations to converge systems faster using parallelization?
Thank you.
Kind regards,
Nimali
First, Thank you for developing the VTST tools.
I am trying to run CI-NEB calculations for expanded graphite system. I am using 3 TS for this calculation. For my calculations I considered diffusion of Na-ions in EG from hollow to hollow position along the C-C bond. However, this calculation did not converge and I experienced that, calculation takes lots of time to converge which I did not experienced in previous calculations. Following is the INCAR file I used to run these calculation.
ISYM = 0
ISTART = 0
ICHARG = 2
ENCUT = 600 eV
ALGO = FAST
EDIFF = 1.0E-5
EDIFFG = -1.0E-2
NSW = 1000
ISIF=2
ISMEAR = 0
SIGMA = 0.05
PREC = ACCURATE
LREAL = AUTO
LWAVE = .FALSE.
LCHARG = .TRUE.
IMAGES = 3
SPRING = -5
ICHAIN = 0
LCLIMB = .TRUE.
LNEBCELL = .FALSE.
IBRION = 3
POTIM = 0.5
TIMESTEP = 0.1
LSCALAPACK = .FALSE.
Could you please suggest, how to run CI-NEB calculations to converge systems faster using parallelization?
Thank you.
Kind regards,
Nimali