force is always zero when running nebef.pl
Posted: Wed Nov 21, 2018 11:22 pm
Hi,
I am new to Nudged Elastic Band calculations. I am trying to find the migration energy barrier for a vacancy in HCP lattice. After running nebmake.pl and creating sub directories for the images, I ran nebef.pl script for checking the force convergence after some number of ionic steps. The force column shows 0.0000 for all the images. Is it possible that I missed out some tag in the INCAR file? I am using a conservative optimizer(IBRION=3) with POTIM=0.03 and ISIF=2. Here are the contents of the INCAR file:
SYSTEM = Titanium35-vac-1-initial
ENCUT = 350
PREC = accurate
ALGO = normal
IBRION=3
ISIF=2
EDIFF=1E-6
EDIFFG=-0.01
POTIM=0.03
IOPT=0
IMAGES=5
SPRING=-5
NCORE=1
NSW=30
NELMIN=5
ISMEAR=-5
SIGMA=0.3
LREAL=Auto
LWAVE=.False.
I am also attaching the screenshot of nebef.pl’s output along with POSCARs, INCAR and KPOINTS in .tar.gz file. It would be great if someone can point out what I am missing out.
I am new to Nudged Elastic Band calculations. I am trying to find the migration energy barrier for a vacancy in HCP lattice. After running nebmake.pl and creating sub directories for the images, I ran nebef.pl script for checking the force convergence after some number of ionic steps. The force column shows 0.0000 for all the images. Is it possible that I missed out some tag in the INCAR file? I am using a conservative optimizer(IBRION=3) with POTIM=0.03 and ISIF=2. Here are the contents of the INCAR file:
SYSTEM = Titanium35-vac-1-initial
ENCUT = 350
PREC = accurate
ALGO = normal
IBRION=3
ISIF=2
EDIFF=1E-6
EDIFFG=-0.01
POTIM=0.03
IOPT=0
IMAGES=5
SPRING=-5
NCORE=1
NSW=30
NELMIN=5
ISMEAR=-5
SIGMA=0.3
LREAL=Auto
LWAVE=.False.
I am also attaching the screenshot of nebef.pl’s output along with POSCARs, INCAR and KPOINTS in .tar.gz file. It would be great if someone can point out what I am missing out.