Page 2 of 2
Re: NEB and geometry relaxation with Electric field
Posted: Thu Jan 23, 2025 4:52 pm
by santanumahapatra
Following is the INCAR file I am using:
Code: Select all
SYSTEM = 2H-MoS2
ISTART=0
ENCUT=400
ALGO=Fast
IBRION=3
ISIF=2
NSW=200
EDIFF=1.0e-04
ISYM=0
LREAL=.FALSE.
ISMEAR=0
SIGMA=0.1
PREC=Med
ADDGRID=.TRUE.
NWRITE=1
LCHARG=.FALSE.
LWAVE=.FALSE.
LCLIMB = .TRUE.
IMAGES= 4
SPRING= -5.0
ICHAIN= 0
#LDIPOL = .TRUE.
#IDIPOL = 3 # for Z direction
#EFIELD = -5.0*1E19 # eV/A**
#DIPOL = 0.0 0.0 0.5
#LNEBCELL = .TRUE
Re: NEB and geometry relaxation with Electric field
Posted: Fri Jan 24, 2025 10:19 am
by ahampel
I fear that performing NEB to predict structural phase transitions, i.e. changing lattice structure, is something not really supported in VASP, or at least not specifically. This method is also known as "variable-cell NEB" (https://www.sciencedirect.com/science/a ... 5513001392) and requires special algorithm I believe. The paper describes a code published here: https://uspex-team.org/online_utilities ... t0030.html that can be used in connection with VASP to perform such phase transition NEB calculation. I highly suggest to use these optimizers and intermediate image generation methods to perform the calculation you want to do.
I will discuss the topic with the other developers later but I am fairly certain that this is not covered VASP internally. If so we will make notes on the wiki to make this more clear.
Re: NEB and geometry relaxation with Electric field
Posted: Tue Feb 04, 2025 10:35 am
by ahampel
This discussion is continued here https://vasp.at/forum/viewtopic.php?t=19999 . I will close this topic now.