8
$\begingroup$

Apparently, my input parameters are not good for geometry relaxation of 2D materials using VASP.

EDIFFG = 1E-2
ISMEAR = 0
SIGMA = 0.05

ENCUT = 337

NSW = 100
ISIF = 3
IBRION = 2

#SCAN-RVV10
METAGGA  = SCAN
LUSE_VDW = .TRUE.
BPARAM = 15.7
LASPH = .TRUE.

NPAR = 32
KPAR = 12

What am I doing wrong? Is ISIF=3 not a good idea for 2D materials? Or is it impossible to use implemented geometry optimization procedures for 2D materials with VASP?

$\endgroup$
1
2
$\begingroup$

Fix c-axis and ISIF = 3 can be used to optimize monolayer.

how to fix c-axis see following link: https://mattermodeling.stackexchange.com/a/4656/3331

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.