Hi,

I am using VASP to do elastic constants calculation.

Firstly, I optimized my crystal structure of a 2*2*2 Sn supercell. Using the CONTAR from results as the POSCAR for the elastic constants calculation.

Below is the INCAR I used.

ISTART = 0

INIWAV = 1

# Electronic SCF setup

ENCUT = 600

EDIFF = 1E-6

NELM = 400

NELMIN = 6

ISMEAR = 1

SIGMA = 0.1

GGA = PE

# Elastic constant

IBRION = 6

ISIF = 3

NFREE = 2

POTIM = 0.015

# Ionic relaxation

EDIFFG = -0.001

NSW = 1000

After trying for different Kpoints. (335, 446,557,666,668,888) (Gamma)

The elastic constants cannot converge. Still changing a lot.

Do I need to increase the Kpoints? Or anything wrong for my procedure?

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