Ion Diffusion through 2D material convergence issues
Posted: Wed Sep 22, 2021 7:30 pm
Hi all,
I am using this tool to study single ion diffusion through graphene. I am able to get the forces below 1 eV/A pretty easily, but after that, each image's forces will oscillate. I have tried using IOPT=3 and 7, along with varying the TIMESTEP tag, yet the system's forces are still now converging towards 15 meV/A. Do you have any suggests on what I could do to fix this? Below is the INCAR that I am using.
PREC=Normal
LREAL=Auto
ALGO=Fast
ISMEAR=0 ; SIGMA=0.05
ENCUT=520
NSW=500
NPAR=5
ICHARG=2
LMAXMIX=4
EDIFF=1.E-6
EDIFFG=-15E-4
IBRION=3
ISIF=2
POTIM=0
NSW=500
IOPT=3
LWAVE=.TRUE.
LCHARG=.FALSE.
ICHAIN=0
LCLIMB=.TRUE.
IMAGES=9
SPRING=-5
NELMIN=5
Thanks!
I am using this tool to study single ion diffusion through graphene. I am able to get the forces below 1 eV/A pretty easily, but after that, each image's forces will oscillate. I have tried using IOPT=3 and 7, along with varying the TIMESTEP tag, yet the system's forces are still now converging towards 15 meV/A. Do you have any suggests on what I could do to fix this? Below is the INCAR that I am using.
PREC=Normal
LREAL=Auto
ALGO=Fast
ISMEAR=0 ; SIGMA=0.05
ENCUT=520
NSW=500
NPAR=5
ICHARG=2
LMAXMIX=4
EDIFF=1.E-6
EDIFFG=-15E-4
IBRION=3
ISIF=2
POTIM=0
NSW=500
IOPT=3
LWAVE=.TRUE.
LCHARG=.FALSE.
ICHAIN=0
LCLIMB=.TRUE.
IMAGES=9
SPRING=-5
NELMIN=5
Thanks!