VASP-5.2 calculate elastic constants
Posted: Tue Sep 20, 2011 1:37 pm
I am using VASP 5.2. To calculate the elastic constants for cubic BNI have used the following INCAR,POSCAR file
general:
System = BN
ISTART = 0 ; ICHARG=2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1;
IBRION=6
ISIF=3
NFREE=2
System = BN
3.57
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
cartesian
0.00 0.00 0.00 !B atom
0.28 0.25 0.25 !N atom
In the OUTCAR file total elastic moduli are displayed. Kindly help me whether it represents the elastic constants C11,C12 and C44.Also, How to apply deformation( whether in the atomic Position or in the lattice vectors). If the above procedure is wrong, Kindly explain the procedure to calculate the elastic constants in a detailed manner using VASP 5.2 and how to determine the elastic constants from Strain-energy relationship
general:
System = BN
ISTART = 0 ; ICHARG=2
ENCUT = 240
ISMEAR = 0; SIGMA = 0.1;
IBRION=6
ISIF=3
NFREE=2
System = BN
3.57
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
1 1
cartesian
0.00 0.00 0.00 !B atom
0.28 0.25 0.25 !N atom
In the OUTCAR file total elastic moduli are displayed. Kindly help me whether it represents the elastic constants C11,C12 and C44.Also, How to apply deformation( whether in the atomic Position or in the lattice vectors). If the above procedure is wrong, Kindly explain the procedure to calculate the elastic constants in a detailed manner using VASP 5.2 and how to determine the elastic constants from Strain-energy relationship