### Problem Running NEB calculations

Posted:

**Wed Feb 03, 2021 5:52 am**Hi,

I am new VASP user and recently I started to do NEB calculations for one of my systems. The following steps I used to get the POSCAR for the transition state.

First, I optimized the initial and final steps of the system and got the POSCAR. For my calculation I wanted 6 images for transition state and I used "nebmake.pl POSCAR00 POSCAR07 6" command to make the POSCAR for the 6 transition states. Then, it created 8 folders from 00-07. After that I included POSCAR00 and POSCAR07 for 00 and 07 subdirectories with their OUTCAR files. In the main directory, I put POTCAR, K-POINT and my script file. However, this job did not run. My INCAR file looks like this.

SYSTEM = NEB-Calc

ISYM = 0

ISTART = 0

ICHARG = 2

ENCUT = 940 eV

ALGO = FAST

EDIFF = 1.0E-5

NELMIN =

EDIFFG = -1.0E-2

NSW = 100

ISMEAR = 0.5

SIGMA = 0.05

PREC = ACCURATE

LREAL = AUTO

LWAVE = .FALSE.

LCHARG = .FALSE

IMAGES = 6

SPRING = -5.0

ICHAIN = 0

LCLIMB = .TRUE.

LNEBCELL = .FALSE.

IBRION = 3

POTIM = 0

#MAXMOVE = 0.2

TIMESTEP = 0.1

LSCALAPACK = .FALSE.

#NPAR = 4

Could you please let me know, how to solve this problem?

Thank you.

Kind regards,

Nimali

I am new VASP user and recently I started to do NEB calculations for one of my systems. The following steps I used to get the POSCAR for the transition state.

First, I optimized the initial and final steps of the system and got the POSCAR. For my calculation I wanted 6 images for transition state and I used "nebmake.pl POSCAR00 POSCAR07 6" command to make the POSCAR for the 6 transition states. Then, it created 8 folders from 00-07. After that I included POSCAR00 and POSCAR07 for 00 and 07 subdirectories with their OUTCAR files. In the main directory, I put POTCAR, K-POINT and my script file. However, this job did not run. My INCAR file looks like this.

SYSTEM = NEB-Calc

ISYM = 0

ISTART = 0

ICHARG = 2

ENCUT = 940 eV

ALGO = FAST

EDIFF = 1.0E-5

NELMIN =

EDIFFG = -1.0E-2

NSW = 100

ISMEAR = 0.5

SIGMA = 0.05

PREC = ACCURATE

LREAL = AUTO

LWAVE = .FALSE.

LCHARG = .FALSE

IMAGES = 6

SPRING = -5.0

ICHAIN = 0

LCLIMB = .TRUE.

LNEBCELL = .FALSE.

IBRION = 3

POTIM = 0

#MAXMOVE = 0.2

TIMESTEP = 0.1

LSCALAPACK = .FALSE.

#NPAR = 4

Could you please let me know, how to solve this problem?

Thank you.

Kind regards,

Nimali